From 62433b1ed0a5610f6d02834c60ef89bc6bd48d5e Mon Sep 17 00:00:00 2001 From: Calvin Date: Tue, 12 Dec 2023 17:14:25 +0200 Subject: [PATCH 01/31] job killed by walltime recognition the adapter now can recognise through additional information if the job was killed due to exceeding the wall time it also now has a troubleshoot queue function when writing the submit file, the function will now attempt to see if the user provided a dictionary of queue(s) with wall times and then place them in the submit file template Test: Written a test for the recognition of ServerTimeLimit keyword --- arc/job/adapter_test.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index a45ea74f53..a7f336e747 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -431,6 +431,13 @@ def test_get_file_property_dictionary(self): 'remote': os.path.join(self.job_1.remote_path, 'm.x'), 'source': 'input_files', 'make_x': True}) + + def test_determine_job_status(self): + """Test determining the job status""" + self.job_5.determine_job_status() + self.assertEqual(self.job_5.job_status[0], 'done') + self.assertEqual(self.job_5.job_status[1]['status'], 'errored') + self.assertEqual(self.job_5.job_status[1]['keywords'], ['ServerTimeLimit']) def test_determine_job_status(self): """Test determining the job status""" From 21d0e0effcd44340b09893b67219c00ebcf1dac0 Mon Sep 17 00:00:00 2001 From: Calvin Date: Thu, 25 May 2023 14:44:40 +0300 Subject: [PATCH 02/31] Due to Zeus issues, checking if submission is true --- arc/job/local.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/arc/job/local.py b/arc/job/local.py index 5589738fcf..688e170fa5 100644 --- a/arc/job/local.py +++ b/arc/job/local.py @@ -274,6 +274,15 @@ def submit_job(path: str, job_status = 'errored' else: job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + # Check if job was ACTUALLY submitted + if job_id not in check_running_jobs_ids(): + logger.warning(f'Job was not actually submitted, trying again...') + submit_job(path=path, + cluster_soft=cluster_soft, + submit_cmd=submit_cmd, + submit_filename=submit_filename, + recursion=False, + ) job_status = 'running' if job_id else job_status return job_status, job_id From 8054f437ee1d104a6ddd8fea1061d0fa6dc22952 Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 26 Jun 2023 11:24:54 +0300 Subject: [PATCH 03/31] Adjustments for non-submissions --- arc/common.py | 16 ++++++++++++++++ arc/job/local.py | 32 +++++++++++++++++++++++--------- arc/mapping/engine.py | 2 +- arc/scheduler.py | 2 +- 4 files changed, 41 insertions(+), 11 deletions(-) diff --git a/arc/common.py b/arc/common.py index c43d6d9f0a..9e0db96810 100644 --- a/arc/common.py +++ b/arc/common.py @@ -34,6 +34,8 @@ from rmgpy.molecule.molecule import Atom, Bond, Molecule from rmgpy.qm.qmdata import QMData from rmgpy.qm.symmetry import PointGroupCalculator +from rmgpy.molecule.resonance import generate_optimal_aromatic_resonance_structures, analyze_molecule +from rmgpy.species import Species from arc.exceptions import InputError, SettingsError from arc.imports import home, settings @@ -1524,6 +1526,20 @@ def generate_resonance_structures(object_: Union['Species', Molecule], filter_structures=filter_structures, save_order=save_order, ) + # # Check if the molecule is a Molecule object instance + # if isinstance(object_, Species): + # # Check if object_.molecule is a list and then iterate over it + # for i in range(len(object_.molecule)): + # if isinstance(object_.molecule[i], Molecule): + # # Analyse the molecule to determine whether it is an aryl radical and aromatic + # features_molecule = analyze_molecule(mol=object_.molecule[i]) + # # If the molecule is an aryl radical and aromatic, remove the aryl radical flag + # if features_molecule['is_aryl_radical'] and features_molecule['is_aromatic']: + # features_molecule['is_aryl_radical'] = False + # # Generate optimal aromatic resonance structures using the adjusted features + # mol_list = generate_optimal_aromatic_resonance_structures(mol=object_.molecule[i], features = features_molecule, save_order=True) + # # If the list of resonance structures is not empty, update the object + # object_.molecule[i]= mol_list[0] except (AtomTypeError, ILPSolutionError, ResonanceError, TypeError, ValueError): pass return result diff --git a/arc/job/local.py b/arc/job/local.py index 688e170fa5..04a7b00af9 100644 --- a/arc/job/local.py +++ b/arc/job/local.py @@ -274,15 +274,29 @@ def submit_job(path: str, job_status = 'errored' else: job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) - # Check if job was ACTUALLY submitted - if job_id not in check_running_jobs_ids(): - logger.warning(f'Job was not actually submitted, trying again...') - submit_job(path=path, - cluster_soft=cluster_soft, - submit_cmd=submit_cmd, - submit_filename=submit_filename, - recursion=False, - ) + # Check if job was ACTUALLY submitted + temp = check_running_jobs_ids() + # while job_id and job_id not in check_running_jobs_ids(): + # # Check if output.out file exists + # if not os.path.exists(os.path.join(path, 'intial_time')): + # logger.warning(f'Job id {job_id} was not actually submitted, trying again...') + # stdout, stderr = execute_command(cmd) + # job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + + # One more time to make sure + if not os.path.exists(os.path.join(path, 'intial_time')): + qstat_id_cmd = f'/opt/pbs/bin/qstat {job_id} -x' + stdout_status, stderr_status= execute_command(qstat_id_cmd) + # Parse the std + # 'Job id Name User Time Use S Queue' + # '---------------- ---------------- ---------------- -------- - -----' + # '468124.zeus-mast* a38995 calvin.p 00:00:00 F zeus_all_q ' + last_line = stdout_status[-1].split() + if 'F' in last_line and '00:00:00' in last_line: + logger.warning(f'Job id {job_id} was not actually submitted, trying again...') + stdout, stderr = execute_command(cmd) + job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) + job_status = 'running' if job_id else job_status return job_status, job_id diff --git a/arc/mapping/engine.py b/arc/mapping/engine.py index 45d97ce724..d1d04eb122 100644 --- a/arc/mapping/engine.py +++ b/arc/mapping/engine.py @@ -129,7 +129,7 @@ def map_arc_rmg_species(arc_reaction: 'ARCReaction', elif i not in spc_map.keys() and j not in spc_map.values(): spc_map[i] = j break - if not r_map or not p_map: + if not r_map or not p_map or len(r_map) != len(arc_reactants) or len(p_map) != len(arc_products): raise ValueError(f'Could not match some of the RMG Reaction {rmg_reaction} to the ARC Reaction {arc_reaction}.') return r_map, p_map diff --git a/arc/scheduler.py b/arc/scheduler.py index 1d1ec71868..cf5c932342 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -987,7 +987,7 @@ def end_job(self, job: 'JobAdapter', logger.warning(f'Job {job.job_name} errored because for the second time ARC did not find the output ' f'file path {job.local_path_to_output_file}.') elif job.job_type not in ['orbitals']: - job.ess_trsh_methods.append('restart_due_to_file_not_found') + #job.ess_trsh_methods.append('restart_due_to_file_not_found') logger.warning(f'Did not find the output file of job {job.job_name} with path ' f'{job.local_path_to_output_file}. Maybe the job never ran. Re-running job.') self._run_a_job(job=job, label=label) From 690a831b785d69a7e5bbfdda98210b08ba4e336c Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 26 Jun 2023 19:15:10 +0300 Subject: [PATCH 04/31] It appears that when the function is using an OPT job to get an SP, it attempts to consider all the OPT job but does not determine whether the OPT job has a status of done --- arc/scheduler.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index cf5c932342..fe0b9ef5a4 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -1264,7 +1264,10 @@ def run_sp_job(self, recent_opt_job_name, recent_opt_job = 'opt_a0', None if 'opt' in self.job_dict[label].keys(): for opt_job_name, opt_job in self.job_dict[label]['opt'].items(): - if int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]): + if ( + int(opt_job_name.split('_a')[-1]) > int(recent_opt_job_name.split('_a')[-1]) + and opt_job.job_status[1]['status'] == 'done' #This needs to be checked, but this current function does not consider if the opt job is done or not. Maybe it shouldn't need to but rather is a result of Zeus creating submission issues + ): recent_opt_job_name, recent_opt_job = opt_job_name, opt_job if recent_opt_job is not None: recent_opt_job.rename_output_file() From 2b59d2904b63261b52e7d2d9855f58ffb30f0b57 Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 26 Jun 2023 19:16:54 +0300 Subject: [PATCH 05/31] It appears that when we submit the coords of a job (job.xyz) it is in string format sometimes. This additional if and regex statement will convert the string to a tuple, if possible --- arc/species/vectors.py | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/arc/species/vectors.py b/arc/species/vectors.py index 99fe05e5b7..ad85fd66f1 100644 --- a/arc/species/vectors.py +++ b/arc/species/vectors.py @@ -5,6 +5,7 @@ import math import numpy as np from typing import List, Union +import re from rmgpy.molecule.molecule import Molecule @@ -205,6 +206,12 @@ def calculate_dihedral_angle(coords: Union[list, tuple, dict], """ if isinstance(coords, dict) and 'coords' in coords: coords = coords['coords'] + if isinstance(coords,str): + try: + lines = coords.split('\n') + coords = tuple(tuple(float(x) for x in re.findall(r'[+-]?\d+\.\d+', line)) for line in lines if re.search(r'[A-Za-z]', line)) + except Exception as e: + raise TypeError(f'Could not read coords from string\n{coords}\nGot error:\n{e}') if not isinstance(coords, (list, tuple)): raise TypeError(f'coords must be a list or a tuple, got\n{coords}\nwhich is a {type(coords)}') if index not in [0, 1]: From d38e2599a06f0027ac48af5fbea0267eb25347e9 Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 28 Jun 2023 08:11:49 +0300 Subject: [PATCH 06/31] only check qstat if zeus --- arc/job/local.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/arc/job/local.py b/arc/job/local.py index 04a7b00af9..c50dfc8b0f 100644 --- a/arc/job/local.py +++ b/arc/job/local.py @@ -11,6 +11,7 @@ import subprocess import time from typing import List, Optional, Tuple, Union +import socket from arc.common import get_logger from arc.exceptions import SettingsError @@ -284,7 +285,8 @@ def submit_job(path: str, # job_id = _determine_job_id(stdout=stdout, cluster_soft=cluster_soft) # One more time to make sure - if not os.path.exists(os.path.join(path, 'intial_time')): + # make sure socket hostname is zeus + if not os.path.exists(os.path.join(path, 'intial_time')) and 'zeus' in socket.gethostname(): qstat_id_cmd = f'/opt/pbs/bin/qstat {job_id} -x' stdout_status, stderr_status= execute_command(qstat_id_cmd) # Parse the std From c10e4f3b920025a61f8fa375695fd7de025fadee Mon Sep 17 00:00:00 2001 From: Calvin Date: Sun, 28 Jan 2024 19:42:49 +0200 Subject: [PATCH 07/31] Updating trh server queue --- arc/job/adapter_test.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index a7f336e747..124435b9c3 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -207,6 +207,21 @@ def setUpClass(cls): server='server3', testing=True, ) + cls.job_6 = GaussianAdapter(execution_type='queue', + job_name='spc1', + job_type='opt', + job_id='123456', + job_num=101, + job_server_name = 'server1', + level=Level(method='cbs-qb3'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_JobAdapter_ServerTimeLimit'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + server='test_server', + testing=True, + queue='short_queue', + attempted_queues=['short_queue'] + ) cls.job_6 = GaussianAdapter(execution_type='queue', job_name='spc1', job_type='opt', From 60dd90b17b34e067c2d4f7737242758c27fae63a Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:20:03 +0000 Subject: [PATCH 08/31] asis Set Dataframe Built a dataframe of possible combinations of basis sets that QChem requires and the correct format for the input file. Additionally, ensured that it is uploaded in the git push. This is a WIP as there may be more basis sets to add or even fix! --- .gitignore | 1 + data/basis_sets.csv | 152 ++++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 153 insertions(+) create mode 100644 data/basis_sets.csv diff --git a/.gitignore b/.gitignore index da67c571cc..2cf4a8020c 100644 --- a/.gitignore +++ b/.gitignore @@ -36,6 +36,7 @@ scratch/ # csv database *.csv +!basis_sets.csv # iPython files *.ipynb_* diff --git a/data/basis_sets.csv b/data/basis_sets.csv new file mode 100644 index 0000000000..a17955775c --- /dev/null +++ b/data/basis_sets.csv @@ -0,0 +1,152 @@ +software,basis_set,atoms_supported, +qchem,RIJ-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-TZVP,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-TZVPP,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-TZVPPd,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-QZVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-QZVPP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-QZVPPd,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJ-def2-cc-pVdZ,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-aug-cc-pVdZ,"H, He, Li → Ne, Na → Ar", +qchem,RIJ-def2-aug-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJ-def2-aug-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIJK-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-SVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-TZVP,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-TZVPP,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-TZVPPd,"H, He, Li → Ne, Na → Ar", +qchem,RIJK-def2-QZVP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-QZVPP,"H, He, Li → Ne, Na → Ar, K → Br, Rb → Xe, Cs → La, Hf → Rn", +qchem,RIJK-def2-QZVPPd,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIJK-def2-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar", +qchem,RIJK-def2-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-aug-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar", +qchem,RIJK-def2-aug-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIJK-def2-aug-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-SVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-SVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-TZVP,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-TZVPP,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-TZVPPd,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-QZVP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-QZVPP,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-QZVPPd,"H, He, Li -> Ne, Na -> Ar, K -> Br, Rb -> Xe, Cs -> La, Hf -> Rn", +qchem,RIMP2-def2-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar, K -> Br", +qchem,RIMP2-def2-cc-pVTZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-cc-pVQZ,"H, He, Li -> Ne, Na -> Ar, Ga -> Kr", +qchem,RIMP2-def2-aug-cc-pVdZ,"H, He, Li -> Ne, Na -> Ar, K -> Br", +qchem,RIMP2-def2-aug-cc-pVTZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,RIMP2-def2-aug-cc-pVQZ,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,def2-mSVP,"H–Kr,Rb–Rn (with def2-ECP)", +qchem,def2-SV(P),H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-SVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-SVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-SVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-SVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-TZVPP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-TZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ma-TZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-TZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-TZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-TZVPPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-QZVPP,H–Kr, Rb–Rn (with def2-ECP) +qchem,def2-ma-QZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ma-QZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-QZVP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-ha-QZVPP,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,def2-QZVPPD,"H–Kr; Rb–La, Hf–Rn (with def2-ECP)", +qchem,STO-2G,"H, He, Li→Ne, Na→Ar, K, Ca, Sr", +qchem,STO-3G,"H, He, Li→Ne, Na→Ar, K→Kr, Rb→I", +qchem,STO-6G,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,3-21G,"H, He, Li→Ne, Na→Ar, K→Kr, Rb→Xe, Cs", +qchem,4-31G,"H, He, Li→Ne, P→Cl", +qchem,6-31G,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,6-311G,"H, He, Li→Ne, Na→Ar, Ga→I", +qchem,G3LARGE,"H, He, Li→Ne, Na→Ar, K→Kr", +qchem,G3MP2LARGE,"H, He, Li→Ne, Na→Ar, Ga→Kr", +qchem,3-21G,"H, He, Li → Ne, Na → Ar, K →Kr, Rb → Xe, Cs", +qchem,3-21+G,"H, He, Na → Cl, Na → Ar, K, Ca, Ga → Kr", +qchem,3-21G*,Na → Ar, +qchem,6-31G,"H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,6-31+G,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-31G*,"H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,"6-31G(d,p)","H, He, Li → Ne, Na → Ar, K → Zn, Ga → Kr", +qchem,"6-31G(.,+)G","H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-31+G*,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,6-311G,"H, He, Li → Ne, Na → Ar, Ga → I", +qchem,6-311+G,"H, He, Li → Ne, Na → Ar", +qchem,6-311G*,"H, He, Li → Ne, Na → Ar, Ga → I", +qchem,"6-311G(d,p)","H, He, Li → Ne, Na → Ar, Ga → I", +qchem,G3LARGE,"H, He, Li → Ne, Na → Ar, K → Kr", +qchem,G3MP2LARGE,"H, He, Li → Ne, Na → Ar, Ga → Kr", +qchem,cc-pVDZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVDZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVDZ-PP,Cu ->, Rn +qchem,cc-pVTZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVTZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVTZ-PP,Cu ->, Rn +qchem,cc-pVQZ,"H ->; Ar, Ca, Ga ->; Kr", +qchem,cc-pVQZ-full,"H ->; Ar, Ca ->; Kr", +qchem,cc-pVQZ-PP,Cu ->, Rn +qchem,cc-pV5Z,"H ->; Ar, Ca ->; Kr", +qchem,cc-pV6Z,"H ->; Ar except Li, Na, Mg", +qchem,cc-pCVDZ,"H ->; Ar, Ca (H and He use cc-pVDZ)", +qchem,cc-pCVTZ,"H ->; Ar, Ca (H and He use cc-pVTZ)", +qchem,cc-pCVQZ,"H ->; Ar, Ca (H and He use cc-pVQZ)", +qchem,cc-pCV5Z,"H, He, B ->; Ar, Ca (H and He use cc-pV5Z)", +qchem,cc-pwCVDZ,"B ->; Ne, Al ->; Ar", +qchem,cc-pwCVTZ,"B ->; Ne, Al -> Ar, Sc ->; Zn", +qchem,cc-pwCVQZ,"B ->; Ne, Al -> Ar, Sc ->; Zn, Br", +qchem,cc-pwCVDZ-PP,Cu ->, Rn +qchem,cc-pwCVTZ-PP,Cu ->, Rn +qchem,cc-pwCVQZ-PP,Cu ->, Rn +qchem,aug-cc-pVDZ,H → Kr, +qchem,aug-cc-pVDZ-PP,Cu → Rn, +qchem,aug-cc-pVTZ,H → Kr, +qchem,aug-cc-pVTZ-PP,Cu → Rn, +qchem,aug-cc-pVQZ,H → Kr, +qchem,aug-cc-pVQZ-PP,Cu → Rn, +qchem,aug-cc-pV5Z,"H → Ar, Sc → Kr", +qchem,aug-cc-pV6Z,"H → Ar except Li, Be, Na, Mg", +qchem,aug-cc-pCVDZ,H → Ar (H and He use aug-cc-pVDZ), +qchem,aug-cc-pCVTZ,H → Ar (H and He use aug-cc-pVTZ), +qchem,aug-cc-pCVQZ,H → Ar (H and He use aug-cc-pVQZ), +qchem,aug-cc-pCV5Z,"H, He, B → Ar (H and He use aug-cc-pV5Z)", +qchem,aug-cc-pwCVDZ,"B → Ne, Al → Ar", +qchem,aug-cc-pwCVTZ,"B → Ne, Al → Ar, Sc → Zn", +qchem,aug-cc-pwCVQZ,"B → Ne, Al → Ar, Sc → Zn, Br", +qchem,aug-cc-pwCVDZ-PP,Cu → Rn, +qchem,aug-cc-pwCVTZ-PP,Cu → Rn, +qchem,aug-cc-pwCVQZ-PP,Cu → Rn, +qchem,may-cc-p(C)VXZ,Atoms Supported, +qchem,jun-cc-p(C)VXZ,Atoms Supported, +qchem,jul-cc-p(C)VXZ,Atoms Supported, +qchem,jun-cc-pVXZ-PP,Atoms Supported, +qchem,jun-cc-p(w)VXZ,Atoms Supported, +qchem,jun-cc-p(w)VXZ-PP,Atoms Supported, +qchem,TZV,H -> Kr, +qchem,VDZ,H -> Kr, +qchem,VTZ,H -> Kr, +qchem,pcseg-n,H → Kr, +qchem,pc-n,H → Kr, +qchem,pcJ-n,H → Ar, +qchem,psS-n,H → Ar, +qchem,aug-pcseg-n,H → Kr, +qchem,aug-pc-n,H → Kr, +qchem,aug-pcJ-n,Ar, +qchem,aug-psS-n,Ar, +qchem,"6-311++G(3df,3pd)",, +qchem,"6-311G(3df,3pd)",, +qchem,"6-311+G(3df,3pd)",, +qchem,6-311G*,, +qchem,6-311+G,, +qchem,"6-311G(d,p)",, +qchem,"6-311+G(d,p)",, From 1011847d8a64a30bf043ce2e0455fb5e70b08a87 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:22:47 +0000 Subject: [PATCH 09/31] Updated Adapter Mem Test - SLURM --- arc/job/adapter_test.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index 124435b9c3..07d53b2b30 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -369,7 +369,7 @@ def test_set_cpu_and_mem(self): self.job_4.cpu_cores = None self.job_4.set_cpu_and_mem() self.assertEqual(self.job_4.cpu_cores, 8) - expected_memory = math.ceil((14 * 1024 * 1.1) / self.job_4.cpu_cores) + expected_memory = math.ceil((14 * 1024 * 1.1)/self.job_4.cpu_cores) self.assertEqual(self.job_4.submit_script_memory, expected_memory) self.job_4.server = 'local' From 9766ad9593372990091126207e0f0d8e5633e0d0 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:26:19 +0000 Subject: [PATCH 10/31] Molpro Adapter Molpro Adapter: Molpro needs a different touch to troubleshooting its memory. Here in setting the input file memory we determine if the MWords was enough per process but the total memory was too high. If that's the case, we reduce the processes req. while maintaining the memory per process Update Adjusted the file name to download from input.out to output.out --- arc/job/adapters/molpro.py | 32 +++++++++++++++++++++++++++++++- arc/job/adapters/molpro_test.py | 2 +- 2 files changed, 32 insertions(+), 2 deletions(-) diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 176570aa94..08e27a13bd 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -156,6 +156,7 @@ def __init__(self, self.execution_type = execution_type or 'queue' self.command = 'molpro' self.url = 'https://www.molpro.net/' + self.core_change = None if species is None: raise ValueError('Cannot execute Molpro without an ARCSpecies object.') @@ -335,8 +336,37 @@ def set_input_file_memory(self) -> None: # 800,000,000 bytes (800 mb). # Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] # The division by 1E6 is for converting into MWords - # Due to Zeus's configuration, there is only 1 nproc so the memory should not be divided by cpu_cores. + # Due to Zeus's configuration, there is only 1 nproc so the memory should not be divided by cpu_cores. self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) if 'zeus' not in socket.gethostname() else math.ceil(self.job_memory_gb / (7.45e-3)) + # We need to check if ess_trsh_methods=['cpu'] and ess_trsh_methods=['molpro_memory:] exists + # If it does, we need to reduce the cpu_cores + if self.ess_trsh_methods is not None: + if 'cpu' in self.ess_trsh_methods and any('molpro_memory:' in method for method in self.ess_trsh_methods): + current_cpu_cores = self.cpu_cores + max_memory = self.job_memory_gb + memory_values = [] + for item in self.ess_trsh_methods: + if 'molpro_memory:' in item: + memory_value = item.split('molpro_memory:')[1] + memory_values.append(float(memory_value)) + + if memory_values: + min_memory_value = min(memory_values) + required_cores = math.floor(max_memory / (min_memory_value * 7.45e-3)) + if self.core_change is None: + self.core_change = required_cores + elif self.core_change == required_cores: + # We have already done this + # Reduce the cores by 1 + required_cores -= 1 + if required_cores < current_cpu_cores: + self.cpu_cores = required_cores + logger.info(f'Changing the number of cpu_cores from {current_cpu_cores} to {self.cpu_cores}') + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) if 'zeus' not in socket.gethostname() else math.ceil(self.job_memory_gb / (7.45e-3)) + + + + def execute_incore(self): """ diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index c73aeaa974..5690af8011 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -141,7 +141,7 @@ def test_set_files(self): 'source': 'path', 'make_x': False}, ] - job_1_files_to_download = [{'file_name': 'input.out', + job_1_files_to_download = [{'file_name':'output.out', 'local': os.path.join(self.job_1.local_path, output_filenames[self.job_1.job_adapter]), 'remote': os.path.join(self.job_1.remote_path, output_filenames[self.job_1.job_adapter]), 'source': 'path', From 189eb62af179c2c906c31c3816881f8ce21ed1ce Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:31:15 +0000 Subject: [PATCH 11/31] QChem Adapter & Tests QChem Adapter 0. QChem Adapter: Import - Pandas, ARC_PATH, rapidfuzz 1. QChem Adapter: Input Template now supports IRC and {trsh} args and ensures IQMOL_FCHK is false (This can be set to true BUT be aware this .fchk file can be rather large) 2. QChem Adapter: write_input_file - basis set is now matched via the software_input_matching function 3. QChem Adapter: write_input_file - QChem now supports D3 method. We should look at working with other DFT_D methods in the future. More specifically there are other types of D3 methods 4. QChem Adapter: write_input_file - Correctly pass in troubleshooting arguments into the input file 5. QChem Adapter: write_input_file - Capitalised TRUE/FALSE in UNRESTRICTED parameter 6. QChem Adapter: write_input_file - Removed the scan job type and moved it to another section of the input file writing 7. QChem Adapter: write_input_file - If scan is set, the job_type is PES_SCAN. We also set the fine to be XC_GRID 3. However, we may need to look into changing the tolerances later 8. QChem Adapter: write_input_file - We now write correctly the torsional scans for the input file for a scan 9. QChem Adapter: write_input_file - IRC is now supported, however this input file means we run two jobs from the one input file - A FREQ job and then IRC. This currently works but will need improvements when used more by users 10. QChem Adapter: write_input_file - Ensuring that the SCF CONVERGENCE is 10^-8 for certain job types 11. QChem Adapter: [NEWFUNCTION] generate_scan_angles - to support PES SCAN jobs, we have a function that will look at what the required angle we want to scan, and the step size, and then return a start and end angle between -180, 180 that will ensure we scan the require angle during the stepping 12. QChem Adapter: [NEWFUNCTION] software_input_matching - Since QCHEM has different formatting for basis sets, this function will try take the users format of the basis set and match it against a dataframe (which should always be updated if its missing a format). This uses the new package in the ARC environment called rapidfuzz Additionally - Updated QChem Tests --- arc/job/adapters/qchem.py | 289 ++++++++++++++++++++++++-- arc/job/adapters/qchem_test.py | 359 +++++++++++++++++++++++++++++++++ 2 files changed, 632 insertions(+), 16 deletions(-) create mode 100644 arc/job/adapters/qchem_test.py diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index 1e1cfca19e..e362dfc06f 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -8,9 +8,10 @@ import os from typing import TYPE_CHECKING, List, Optional, Tuple, Union +import pandas as pd from mako.template import Template -from arc.common import get_logger, torsions_to_scans +from arc.common import get_logger, torsions_to_scans, ARC_PATH from arc.imports import incore_commands, settings from arc.job.adapter import JobAdapter from arc.job.adapters.common import (_initialize_adapter, @@ -24,6 +25,8 @@ from arc.species.converter import xyz_to_str from arc.species.vectors import calculate_dihedral_angle +from rapidfuzz import process, utils + if TYPE_CHECKING: from arc.reaction import ARCReaction from arc.species import ARCSpecies @@ -37,7 +40,7 @@ settings['output_filenames'], settings['servers'], settings['submit_filenames'] -# job_type_1: 'opt', 'ts', 'sp', 'freq'. +# job_type_1: 'opt', 'ts', 'sp', 'freq','irc'. # job_type_2: reserved for 'optfreq'. # fine: '\n GEOM_OPT_TOL_GRADIENT 15\n GEOM_OPT_TOL_DISPLACEMENT 60\n GEOM_OPT_TOL_ENERGY 5\n XC_GRID SG-3' # unrestricted: 'False' or 'True' for restricted / unrestricted @@ -49,7 +52,8 @@ JOBTYPE ${job_type_1} METHOD ${method} UNRESTRICTED ${unrestricted} - BASIS ${basis}${fine}${keywords}${constraint}${scan_trsh}${block} + BASIS ${basis}${fine}${keywords}${constraint}${scan_trsh}${trsh}${block}${irc} + IQMOL_FCHK FALSE $end ${job_type_2} ${scan} @@ -211,20 +215,31 @@ def write_input_file(self) -> None: 'block', 'scan', 'constraint', + 'irc' ]: input_dict[key] = '' - input_dict['basis'] = self.level.basis or '' + input_dict['basis'] = self.software_input_matching(basis = self.level.basis) if self.level.basis else '' input_dict['charge'] = self.charge input_dict['method'] = self.level.method + # If method ends with D3, then we need to remove it and add the D3 as a keyword. Need to account for -D3 + if input_dict['method'].endswith('d3') or input_dict['method'].endswith('-d3'): + input_dict['method'] = input_dict['method'][:-2] + # Remove the - if it exists + if input_dict['method'].endswith('-'): + input_dict['method'] = input_dict['method'][:-1] + # DFT_D - FALSE, EMPIRICAL_GRIMME, EMPIRICAL_CHG, D3_ZERO, D3_BJ, D3_CSO, D3_ZEROM, D3_BJM, D3_OP,D3 [Default: None] + # TODO: Add support for other D3 options. Check if the user has specified a D3 option in the level of theory + input_dict['keywords'] = "\n DFT_D D3" input_dict['multiplicity'] = self.multiplicity input_dict['scan_trsh'] = self.args['trsh']['scan_trsh'] if 'scan_trsh' in self.args['trsh'].keys() else '' + input_dict['trsh'] = self.args['trsh']['trsh'] if 'trsh' in self.args['trsh'].keys() else '' input_dict['xyz'] = xyz_to_str(self.xyz) # In QChem the attribute is called "unrestricted", so the logic is in reverse than in other adapters - input_dict['unrestricted'] = 'True' if not is_restricted(self) else 'False' + input_dict['unrestricted'] = 'TRUE' if not is_restricted(self) else 'FALSE' # Job type specific options - if self.job_type in ['opt', 'conformers', 'optfreq', 'orbitals', 'scan']: + if self.job_type in ['opt', 'conformers', 'optfreq', 'orbitals']: input_dict['job_type_1'] = 'ts' if self.is_ts else 'opt' if self.fine: input_dict['fine'] = '\n GEOM_OPT_TOL_GRADIENT 15' \ @@ -234,7 +249,7 @@ def write_input_file(self) -> None: # Use a fine DFT grid, see 4.4.5.2 Standard Quadrature Grids, in # http://www.q-chem.com/qchem-website/manual/qchem50_manual/sect-DFT.html input_dict['fine'] += '\n XC_GRID 3' - + elif self.job_type == 'freq': input_dict['job_type_1'] = 'freq' @@ -257,10 +272,11 @@ def write_input_file(self) -> None: f"\n$end\n" elif self.job_type == 'scan': + input_dict['job_type_1'] = 'pes_scan' + if self.fine: + input_dict['fine'] += '\n XC_GRID 3' scans = list() - if self.rotor_index is not None: - if self.species[0].rotors_dict \ - and self.species[0].rotors_dict[self.rotor_index]['directed_scan_type'] == 'ess': + if self.rotor_index is not None and self.species[0].rotors_dict: scans = self.species[0].rotors_dict[self.rotor_index]['scan'] scans = [scans] if not isinstance(scans[0], list) else scans elif self.torsions is not None and len(self.torsions): @@ -269,16 +285,82 @@ def write_input_file(self) -> None: for scan in scans: dihedral_1 = int(calculate_dihedral_angle(coords=self.xyz, torsion=scan, index=1)) scan_atoms_str = ' '.join([str(atom_index) for atom_index in scan]) - scan_string += f'tors {scan_atoms_str} {dihedral_1} {dihedral_1 + 360.0} {self.scan_res}\n' - scan_string += '$end\n' + + # QChem requires that the scanning angle is between -180 and 180 + # Therefore, to ensure that the scan is symmetric, we will need to create multi-job input file + # For example, if the scan is starting at 48 degrees and has a resolution of 8 degrees, then the input file will be: + + # $molecule + # molecule info + # $end + # $rem + # input_dict['block'] + # $end + # $scan + # tors scan_atoms_str 48 176 8 + # $end + # @@@ + # $molecule + # read + # $end + # $rem + # input_dict['block'] + # SCF_GUESS read + # $end + # $scan + # tors scan_atoms_str -176 40 8 + # $end + + + + scan_start, scan_end= self.generate_scan_angles(dihedral_1, self.scan_res) + scan_string += f'tors {scan_atoms_str} {scan_start} {scan_end} {self.scan_res}\n' + scan_string += '$end\n' if self.torsions is None or not len(self.torsions): self.torsions = torsions_to_scans(scans, direction=-1) + input_dict['scan'] = scan_string elif self.job_type == 'irc': if self.fine: - # Note that the Acc2E argument is not available in Gaussian03 - input_dict['fine'] = 'scf=(direct) integral=(grid=ultrafine, Acc2E=12)' - input_dict['job_type_1'] = f'irc=(CalcAll, {self.irc_direction}, maxpoints=50, stepsize=7)' + # Need to ensure that the grid is fine enough for the IRC + input_dict['fine'] += '\n XC_GRID 3' + # input_dict['job_type_1'] = 'rpath' + # # IRC variabls are + # # RPATH_COORDS - 0 for mass-weighted[Default], 1 for cartesian, 2 for z-matrix + # # RPATH_DIRECTION - 1 for Descend in the positive direction of the eigen mode. [Default], -1 for Ascend in the negative direction of the eigen mode. + # # RPATH_MAX_CYCLES - Maximum number of cycles to perform. [Default: 20] + # # RPATH_MAX_STEPSIZE - Specifies the maximum step size to be taken (in 0.001 a.u.). [Default: 150 -> 0.15 a.u.] + # # RPATH_TOL_DISPLACEMENT - Specifies the convergence threshold for the step. + # # If a step size is chosen by the algorithm that is smaller than this, the path is deemed to have reached the minimum. [Default: 5000 -> 0.005 a.u.] + # # RPATH_PRINT - Specifies the print level [Default: 2] Higher values give less output. + # if self.irc_direction == 'forward': + # irc_direction_value = 1 + # elif self.irc_direction == 'reverse': + # irc_direction_value = -1 + # input_dict['irc'] = "\n RPATH_COORDS 1" \ + # f"\n RPATH_DIRECTION {irc_direction_value}" \ + # "\n RPATH_MAX_CYCLES 20" \ + # "\n RPATH_MAX_STEPSIZE 150" \ + # "\n RPATH_TOL_DISPLACEMENT 5000" \ + # "\n RPATH_PRINT 2"\ + # f"\n SCF_GUESS read" \ + input_dict['job_type_1'] = 'freq' + if self.irc_direction == 'forward': + irc_direction_value = 1 + else: # We assume that if it is not forward, then it must be reverse self.irc_direction == 'reverse' - + # this also fixes any CodeQL errors regarding the irc_direction_value not being defined + irc_direction_value = -1 + input_dict['job_type_2'] = f"\n\n@@@\n$molecule\nread\n$end\n$rem" \ + f"\n JOBTYPE rpath" \ + f"\n BASIS {input_dict['basis']}" \ + f"\n METHOD {input_dict['method']}" \ + f"\n RPATH_DIRECTION {irc_direction_value}" \ + "\n RPATH_MAX_CYCLES 20" \ + "\n RPATH_MAX_STEPSIZE 150" \ + "\n RPATH_TOL_DISPLACEMENT 5000" \ + "\n RPATH_PRINT 2"\ + f"\n SCF_GUESS read" \ + f"\n$end\n" if self.constraints: input_dict['constraint'] = '\n CONSTRAINT\n' @@ -287,11 +369,129 @@ def write_input_file(self) -> None: constraint_atom_indices = ' '.join([str(atom_index) for atom_index in constraint_tuple[0]]) input_dict['constraint'] = f" {constraint_type} {constraint_atom_indices} {constraint_tuple[1]:.2f}" input_dict['constraint'] += ' ENDCONSTRAINT\n' + + if self.job_type == 'opt' or self.job_type == 'pes_scan' or self.job_type == 'freq' or self.job_type == 'ts': + # https://manual.q-chem.com/latest/Ch4.S5.SS2.html + # 5 For single point energy calculations (including BSSE and XSAPT jobs) + # 7 For job types NMR, STATPOLAR, DYNPOLAR, HYPERPOLAR, and ISSC + # 8 For most other job types, including geometry optimization, transition-state search, vibrational analysis, CIS/TDDFT calculations, correlated wavefunction methods, energy decomposition analysis (EDA2), etc. + # OPTIONS: + # n Corresponding to 10−n + # RECOMMENDATION: + # Tighter criteria for geometry optimization and vibration analysis. Larger values provide more significant figures, at greater computational cost. + SCF_CONVERGENCE = 8 + input_dict['keywords'] += f"\n SCF_CONVERGENCE {SCF_CONVERGENCE}" input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict) with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: f.write(Template(input_template).render(**input_dict)) + def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, int, int): + """ + Generates the angles for a Q-Chem scan. The scan is split into two parts, one from start_angle to 180, and one from -180 to end_angle. + + Parameters + ---------- + start_angle : int + The starting angle for the scan + step : int + The step size for the scan + + Returns + ------- + scan1_start : int + The starting angle for the first part of the scan + scan1_end : int + The ending angle for the first part of the scan + scan2_start : int + The starting angle for the second part of the scan + scan2_end : int + The ending angle for the second part of the scan + """ + + # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range + if start_angle > 180: + start_angle = start_angle - 360 + + + # This sets the end angle but does not take into account the limit of -180 to 180 + end_angle = start_angle - step + + # This function wraps the scan2_start within the range of -180 to 180 + wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + # This converts the angles to be within the range of -180 to 180 + start_angle = convert_angle(start_angle) + end_angle = convert_angle(end_angle) + + if start_angle == 0 and end_angle == 0: + scan1_start = start_angle + scan1_end = 180 + scan2_start = -180 + scan2_end = end_angle + elif start_angle == 180: + # This is a special case because the scan will be from 180 to 180 + # This is not allowed in Q-Chem so we split it into two scans + # Arguably this could be done in one scan but it is easier to do it this way + # We will need to find the starting angle that when added by the step size will be 180 + target_sum = 180 + quotient = target_sum // step + starting_number = target_sum - (quotient * step) + scan1_start = starting_number + scan1_end = 180 + scan2_start = -180 + scan2_end = scan1_start - step + elif start_angle <= end_angle: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = convert_angle(scan1_end) + scan2_end = end_angle + elif (start_angle + step) > 180: + # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size + scan1_end = start_angle + scan1_start = wrap_within_range(scan1_end, step) + scan2_start = 0 + scan2_end = 0 + else: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = wrap_within_range(scan1_end, step) + scan2_end = end_angle + + if scan2_start == scan2_end: + scan2_start = 0 + scan2_end = 0 + + return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) + + def generate_scan_angles(self, req_angle: int, step: int) -> (int, int): + + # Convert the req angle if it is greater than 180 or less than -180 + if req_angle > 180: + req_angle = req_angle - 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + req_angle = convert_angle(req_angle) + + start_angle = -180 + end_angle = 180 + + new_start_angle = req_angle + while new_start_angle - step >= start_angle: + new_start_angle -= step + + new_end_angle = req_angle + while new_end_angle + step <= end_angle: + new_end_angle += step + + return new_start_angle, new_end_angle + + def set_files(self) -> None: """ @@ -335,7 +535,7 @@ def set_files(self) -> None: self.files_to_download.append(self.get_file_property_dictionary( file_name=output_filenames[self.job_adapter])) # 2.3. checkfile - self.files_to_download.append(self.get_file_property_dictionary(file_name='orbitals.fchk')) + #self.files_to_download.append(self.get_file_property_dictionary(file_name='input.fchk')) def set_additional_file_paths(self) -> None: """ @@ -369,6 +569,63 @@ def execute_queue(self): Execute a job to the server's queue. """ self.legacy_queue_execution() + + def software_input_matching(self, basis): + """ + Check if the user-specified software is compatible with the level of theory. If not, try to match the software with + similar methods. If no match is found, raise an error. + + Matching is done by comparing the user-specified software with the software in the basis_sets.csv file. + + Args: + basis (str): The basis set specified by the user. + + Returns: + str: The matched basis set. + + Raises: + ValueError: If the software is not compatible with the level of theory or if no match is found. + """ + + # Read DataFrame of software basis sets + software_methods = pd.read_csv(os.path.join(ARC_PATH, 'data', 'basis_sets.csv')) + + lowercase_software = [row.lower() for row in software_methods['software'].values] + if 'qchem' in lowercase_software: + software_methods = software_methods[software_methods['software'] == 'qchem'] + if basis in software_methods['basis_set'].values: + return basis + + # Attempt fuzzy matching + basis_match = self.attempt_fuzzy_matching(basis, software_methods) + + if not basis_match: + raise ValueError(f"Unsupported basis in qchem: {basis}. Please check the basis set.") + + logger.debug(f"Changing basis set from {basis} to {basis_match} to match qchem") + return basis_match + + raise ValueError("Software not found or not compatible.") + + def attempt_fuzzy_matching(self, basis, software_methods): + """ + Helper function to perform fuzzy matching of the basis set. + + Args: + basis (str): The basis set to match. + software_methods (DataFrame): DataFrame containing software and basis set information. + + Returns: + str/None: Matched basis set or None if no match is found. + """ + basis_match = process.extract(basis, software_methods['basis_set'].values, processor=utils.default_process, score_cutoff=99) + if len(basis_match) > 1: + raise ValueError(f"Too many matches for basis set: {basis}. Please refine your search.") + + if len(basis_match) == 1: + return basis_match[0][0] + + return None register_job_adapter('qchem', QChemAdapter) diff --git a/arc/job/adapters/qchem_test.py b/arc/job/adapters/qchem_test.py new file mode 100644 index 0000000000..c05524f8d8 --- /dev/null +++ b/arc/job/adapters/qchem_test.py @@ -0,0 +1,359 @@ +#!/usr/bin/env python3 +# encoding: utf-8 + +""" +This module contains unit tests of the arc.job.adapters.qchem module +""" + +import os +import shutil +import unittest + +from arc.common import ARC_PATH +from arc.job.adapters.qchem import QChemAdapter +from arc.level import Level +from arc.settings.settings import input_filenames, output_filenames, servers, submit_filenames +from arc.species import ARCSpecies + + +class TestQChemAdapter(unittest.TestCase): + """ + Contains unit tests for the QChemAdapter class. + """ + @classmethod + def setUpClass(cls): + """ + A method that is run before all unit tests in this class. + """ + cls.maxDiff = None + cls.job_1 = QChemAdapter(execution_type='incore', + job_type='conformers', # Changed from 'composite' to 'conformers' - No equivalent in QChem AFAIK + level=Level(software='qchem', + method='b3lyp', + basis='def2-TZVP',), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + cls.job_2 = QChemAdapter(execution_type='queue', + job_type='opt', + level=Level(method='wb97x-d', + basis='def2-TZVP', + solvation_method='SMD', + solvent='Water'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1']), + ARCSpecies(label='spc2', xyz=['O 0 0 2'])], + testing=True, + ) + cls.job_3 = QChemAdapter(execution_type='queue', + job_type='opt', + level=Level(method='wb97x-d', + basis='def2-TZVP', + solvation_method='SMD', + solvent='Water'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ) + spc_4 = ARCSpecies(label='ethanol', xyz=["""C 1.1658210 -0.4043550 0.0000000 + C 0.0000000 0.5518050 0.0000000 + O -1.1894600 -0.2141940 0.0000000 + H -1.9412580 0.3751850 0.0000000 + H 2.1054020 0.1451160 0.0000000 + H 1.1306240 -1.0387850 0.8830320 + H 1.1306240 -1.0387850 -0.8830320 + H 0.0476820 1.1930570 0.8835910 + H 0.0476820 1.1930570 -0.8835910"""], + directed_rotors={'brute_force_sp': [[1, 2], [2, 3]]}) + spc_4.determine_rotors() # also calls initialize_directed_rotors() + cls.job_4 = QChemAdapter(execution_type='queue', + job_type='scan', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[spc_4], + rotor_index=0, + testing=True, + ) + cls.job_5 = QChemAdapter(execution_type='queue', + job_type='freq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='birad singlet', + xyz=['O 0 0 1'], + multiplicity=1, + number_of_radicals=2)], + testing=True, + ) + cls.job_6 = QChemAdapter(execution_type='queue', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ) + cls.job_7 = QChemAdapter(execution_type='queue', + job_type='irc', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='IRC', xyz=['O 0 0 1'], is_ts=True)], + irc_direction='reverse', + testing=True, + ) + cls.job_8 = QChemAdapter(execution_type='queue', + job_type='composite', + level=Level(method='cbs-qb3-paraskevas'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + args={'keyword': {'general': 'IOp(1/12=5,3/44=0)'}}, + ) + cls.job_9 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ) + + def test_set_cpu_and_mem(self): + """Test assigning number of cpu's and memory""" + self.job_8.input_file_memory = None + self.job_8.submit_script_memory = None + self.job_8.server = 'server2' + self.job_8.set_cpu_and_mem() + self.assertEqual(self.job_8.cpu_cores, 8) + + def test_set_input_file_memory(self): + """ + Test setting the input_file_memory argument + QChem manages its own memory, so this should be None for the time being + https://manual.q-chem.com/5.4/CCparallel.html + + A discussion is to be had about better manipulation of assigning memory to QChem jobs + """ + self.assertEqual(self.job_1.input_file_memory, None) + self.assertEqual(self.job_2.input_file_memory, None) + + def test_write_input_file(self): + """Test writing QChem input files""" + self.job_1.write_input_file() + with open(os.path.join(self.job_1.local_path, input_filenames[self.job_1.job_adapter]), 'r') as f: + content_1 = f.read() + job_1_expected_input_file = """$molecule +0 3 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD b3lyp + UNRESTRICTED TRUE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_1, job_1_expected_input_file) + + self.job_3.write_input_file() + with open(os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), 'r') as f: + content_3 = f.read() + job_3_expected_input_file = """$molecule +0 3 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_CONVERGENCE 8 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_3, job_3_expected_input_file) + + self.job_4.write_input_file() + with open(os.path.join(self.job_4.local_path, input_filenames[self.job_4.job_adapter]), 'r') as f: + content_4 = f.read() + job_4_expected_input_file = """$molecule +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 +$end +$rem + JOBTYPE pes_scan + METHOD wb97x-d + UNRESTRICTED FALSE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + +$scan +tors 5 1 2 3 -180.0 180 8.0 +$end + + +""" + self.assertEqual(content_4, job_4_expected_input_file) + + self.job_5.write_input_file() + with open(os.path.join(self.job_5.local_path, input_filenames[self.job_5.job_adapter]), 'r') as f: + content_5 = f.read() + job_5_expected_input_file = """$molecule +0 1 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE freq + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_CONVERGENCE 8 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_5, job_5_expected_input_file) + + self.job_6.write_input_file() + with open(os.path.join(self.job_6.local_path, input_filenames[self.job_6.job_adapter]), 'r') as f: + content_6 = f.read() + job_6_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_6, job_6_expected_input_file) + + self.job_7.write_input_file() + with open(os.path.join(self.job_7.local_path, input_filenames[self.job_7.job_adapter]), 'r') as f: + content_7 = f.read() + job_7_expected_input_file = """$molecule +0 1 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE freq + METHOD wb97x-d + UNRESTRICTED FALSE + BASIS def2-TZVP + IQMOL_FCHK FALSE +$end + + +@@@ +$molecule +read +$end +$rem + JOBTYPE rpath + BASIS def2-TZVP + METHOD wb97x-d + RPATH_DIRECTION -1 + RPATH_MAX_CYCLES 20 + RPATH_MAX_STEPSIZE 150 + RPATH_TOL_DISPLACEMENT 5000 + RPATH_PRINT 2 + SCF_GUESS read +$end + + + +""" + self.assertEqual(content_7, job_7_expected_input_file) + + def test_set_files(self): + """Test setting files""" + job_3_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_3.local_path, submit_filenames[servers[self.job_3.server]['cluster_soft']]), + 'remote': os.path.join(self.job_3.remote_path, submit_filenames[servers[self.job_3.server]['cluster_soft']]), + 'make_x': False, + 'source': 'path'}, + {'file_name': 'input.in', + 'local': os.path.join(self.job_3.local_path, input_filenames[self.job_3.job_adapter]), + 'remote': os.path.join(self.job_3.remote_path, input_filenames[self.job_3.job_adapter]), + 'source': 'path', + 'make_x': False}] + job_3_files_to_download = [{'file_name': 'output.out', + 'local': os.path.join(self.job_3.local_path, output_filenames[self.job_3.job_adapter]), + 'remote': os.path.join(self.job_3.remote_path, output_filenames[self.job_3.job_adapter]), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_3.files_to_upload, job_3_files_to_upload) + self.assertEqual(self.job_3.files_to_download, job_3_files_to_download) + + def test_set_files_for_pipe(self): + """Test setting files for a pipe job""" + job_2_files_to_upload = [{'file_name': 'submit.sub', + 'local': os.path.join(self.job_2.local_path, 'submit.sub'), + 'remote': os.path.join(self.job_2.remote_path, 'submit.sub'), + 'source': 'path', + 'make_x': False}, + {'file_name': 'data.hdf5', + 'local': os.path.join(self.job_2.local_path, 'data.hdf5'), + 'remote': os.path.join(self.job_2.remote_path, 'data.hdf5'), + 'source': 'path', + 'make_x': False}] + job_2_files_to_download = [{'file_name': 'data.hdf5', + 'local': os.path.join(self.job_2.local_path, 'data.hdf5'), + 'remote': os.path.join(self.job_2.remote_path, 'data.hdf5'), + 'source': 'path', + 'make_x': False}] + self.assertEqual(self.job_2.files_to_upload, job_2_files_to_upload) + self.assertEqual(self.job_2.files_to_download, job_2_files_to_download) + + def test_QChemAdapter_def2tzvp(self): + """Test a QChem job using def2-tzvp""" + self.assertEqual(self.job_9.level.basis, 'def2-tzvp') + + @classmethod + def tearDownClass(cls): + """ + A function that is run ONCE after all unit tests in this class. + Delete all project directories created during these unit tests. + """ + shutil.rmtree(os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), ignore_errors=True) + + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) From 2a1738c9af52485b2acfd82ddc093aefaaccb95c Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:36:51 +0000 Subject: [PATCH 12/31] Updated Trsh and Trsh Tests TrshQChem: Added in new trsh keywrods TrshQChem: 'Error within run_minimization with minimization method' - Not certain what this error requires, and also if we should troubleshoot it if the job type is a 'conformer'. For now, we will re-run the job under the same conditions and if it fails again, we will declare it not possible to troubleshoot remove 'break' TrshMolpro: Parse new array length memory Updated Trsh Tests --- arc/job/trsh.py | 205 ++++++++++++++++++++++++++++++++++--------- arc/job/trsh_test.py | 24 ++++- 2 files changed, 184 insertions(+), 45 deletions(-) diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 8264be80e7..5238ef5cdd 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -193,24 +193,39 @@ def determine_ess_status(output_path: str, keywords = ['SCF'] error = 'SCF failed' break - elif 'error' in line and 'DIIS' not in line: + elif 'error' in line and 'DIIS' not in line and 'Q-Chem fatal error' not in line and 'Q-Chem error occurred in module' not in line: # These are **normal** lines that we should not capture: # "SCF converges when DIIS error is below 1.0E-08", or # "Cycle Energy DIIS Error" - keywords = ['SCF', 'DIIS'] - error = 'SCF failed' - break + keywords = ['SCF', 'DIIS'] + error = 'SCF failed' + break elif 'Invalid charge/multiplicity combination' in line: raise SpeciesError(f'The multiplicity and charge combination for species ' f'{species_label} are wrong.') - if 'opt' in job_type or 'conformer' in job_type or 'ts' in job_type: - if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line: - keywords = ['MaxOptCycles'] - error = 'Maximum optimization cycles reached.' - break - elif 'OPTIMIZATION CONVERGED' in line and done: # `done` should already be assigned - done = True - break + elif 'FlexNet Licensing error' in line: + # This is a special case, as it is not an error, but rather a license issue. + # ARC cannot run QChem without a valid license. Therefore, we raise an error. + # The user should check that the license server is active and that the license file is valid. + raise ValueError('QChem license error. Check the license file.') + elif 'Error within run_minimization with minimization method' in line: + # This error is unknown currently, so will try to run the job again. + keywords = ['Minimization'] + error = 'Error within run_minimization with minimization method' + break + if 'MAXIMUM OPTIMIZATION CYCLES REACHED' in line or 'Maximum optimization cycles reached' in line: + # ' Maximum number of iterations reached during minimization algorithm.' + # ' Try to increase the number of max iterations or lower threshold for convergence criteria.' + keywords = ['MaxOptCycles'] + error = 'Maximum optimization cycles reached.' + break + if 'Try to increase the number of max iterations or lower threshold for convergence criteria.' in line: + keywords = ['MaxIter'] + error = 'Maximum number of iterations reached during minimization algorithm.' + break + elif 'OPTIMIZATION CONVERGED' in line and done: # `done` should already be assigned + done = True + break if done: return 'done', keywords, '', '' error = error if error else 'QChem job terminated for an unknown reason.' @@ -363,26 +378,48 @@ def determine_ess_status(output_path: str, elif 'A further' in line and 'Mwords of memory are needed' in line and 'Increase memory to' in line: # e.g.: `A further 246.03 Mwords of memory are needed for the triples to run. # Increase memory to 996.31 Mwords.` (w/o the line break) - keywords = ['Memory'] + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" + keywords=['Memory'] for line0 in reverse_lines: if ' For full I/O' in line0 and 'increase memory by' in line0 and 'Mwords to' in line0: - memory_increase = re.findall(r"[\d.]+", line0)[0] - error = f"Additional memory required: {memory_increase} MW" + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line0) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" break - error = f'Additional memory required: {line.split()[2]} MW' if 'error' not in locals() else error + elif 'For minimal' in line0 and 'in triples' in line0 and 'increase memory by' in line0: + pattern = r"(\d+(?:\.\d+)?)\s*Mwords(?![\s\S]*Mwords)" + matches = re.findall(pattern, line0) + memory_increase = float(matches[-1]) + error = f"Memory required: {memory_increase} MW" + break break - elif 'insufficient memory available - require' in line: + elif 'insufficient memory available - require' in line: # e.g.: `insufficient memory available - require 228765625 have # 62928590 # the request was for real words` keywords = ['Memory'] - error = f'Additional memory required: {float(line.split()[-2]) / 1e6} MW' + numbers = re.findall(r'\d+', line) + total = sum(int(number) for number in numbers) + # It appears that the number is in words. Need to convert to MW. + total /= 1e6 + error = f'Memory required: {total} MW' break - elif 'Insufficient memory to allocate' in line or 'The problem occurs in memory' in line: + elif 'Insufficient memory to allocate' in line: # e.g.: `Insufficient memory to allocate a new array of length 321843600 8-byte words # The problem occurs in memory` keywords = ['Memory'] - error = 'Additional memory required' + numbers = re.findall(r'\d+', line) + size_of_each_element_bytes = 8 + # Calculating total memory + # Just making sure that it is 8 bytes per element + assert int(numbers[1]) == size_of_each_element_bytes + # Assuming this is in words, need to convert to MW. + total = int(numbers[0]) / 1e6 + error = f'Memory required: {total} MW' break elif 'Basis library exhausted' in line: # e.g.: @@ -451,26 +488,37 @@ def determine_job_log_memory_issues(job_log: Optional[str] = None) -> Tuple[List """ keywords, error, line = list(), '', '' if job_log is not None: - if os.path.isfile(job_log): - with open(job_log, 'r') as f: - lines = f.readlines() - else: + lines = [] + try: + if os.path.isfile(job_log): + # Check if the file is binary + with open(job_log, 'rb') as f: + first_bytes = f.read(1024) # Read first 1024 bytes to check + is_binary = b'\x00' in first_bytes + + # Read the file based on its type + with open(job_log, 'rb' if is_binary else 'r') as f: + lines = f.readlines() if not is_binary else first_bytes.decode('utf-8').splitlines() + else: + lines = job_log.splitlines() + + except ValueError: + job_log.replace('\x00', '') lines = job_log.splitlines() + mem_usage = '' for line in lines: if 'MemoryUsage of job' in line: - # E.g.: " 3162 - MemoryUsage of job (MB)" mem_usage = f', used only {0.001 * int(line.split()[0])} GB' if 'memory exceeded' in line.lower(): keywords = ['Memory'] error = 'Insufficient job memory.' break if 'using less than' in line and 'percent of requested' in line: - # e.g., "using less than 20 percent of requested" keywords = ['Memory'] error = f'Memory requested is too high{mem_usage}.' break - line = line if error else '' + line = line if error else '' return keywords, error, line @@ -920,20 +968,75 @@ def trsh_ess_job(label: str, elif software == 'qchem': if 'MaxOptCycles' in job_status['keywords'] and 'max_cycles' not in ess_trsh_methods: # this is a common error, increase max cycles and continue running from last geometry - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using max_cycles') + log_message = f'Troubleshooting {job_type} job in {software} for {label} using max cycles' ess_trsh_methods.append('max_cycles') trsh_keyword = '\n GEOM_OPT_MAX_CYCLES 250' # default is 50 + if 'DIIS_GDM' in ess_trsh_methods: + log_message += ' and DIIS_GDM and max SCF cycles' + trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' + if 'SYM_IGNORE' in ess_trsh_methods: + log_message += ' and SYM_IGNORE' + trsh_keyword += '\n SYM_IGNORE True' + logger.info(log_message) elif 'SCF' in job_status['keywords'] and 'DIIS_GDM' not in ess_trsh_methods: # change the SCF algorithm and increase max SCF cycles - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using the DIIS_GDM SCF algorithm') + log_message = f'Troubleshooting {job_type} job in {software} for {label} using DIIS_GDM and max SCF cycles' ess_trsh_methods.append('DIIS_GDM') trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' # default is 50 + if 'SYM_IGNORE' in ess_trsh_methods: + log_message += ' and SYM_IGNORE' + trsh_keyword += '\n SYM_IGNORE True' + if 'max_cycles' in ess_trsh_methods: + log_message += ' and max_cycles' + trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' + logger.info(log_message) + elif 'MaxIter' in job_status['keywords'] and 'maxiter' not in ess_trsh_methods: + log_message = f'Troubleshooting {job_type} job in {software} for {label} using maxiter' + ess_trsh_methods.append('maxiter') + trsh_keyword = '\n MAX_SCF_CYCLES 1000' + if 'max_cycles' in ess_trsh_methods: + log_message += ' and max_cycles' + trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' + if 'DIIS_GDM' in ess_trsh_methods: + log_message += ' and DIIS_GDM' + trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM' + if 'SYM_IGNORE' in ess_trsh_methods: + log_message += ' and SYM_IGNORE' + trsh_keyword += '\n SYM_IGNORE True' + logger.info(log_message) + elif 'Minimization' in job_status['keywords']: + # Uncertain what this error is, but assuming it's just an error that means we need to re-run the job under the same conditions + # However, if this error persists, we will determine that the job is not converging and so we will + # determine it cannot be run and will not try again + if 'Minimization' in job_status['error']: + logger.warning(f'Could not troubleshoot {job_type} job in {software} for {label} with same conditions - Minimization error persists') + couldnt_trsh = True + else: + log_message = f'Troubleshooting {job_type} job in {software} for {label} with same conditions' + if 'maxiter' in ess_trsh_methods: + log_message += ' and maxiter' + trsh_keyword = '\n MAX_SCF_CYCLES 1000' + if 'max_cycles' in ess_trsh_methods: + log_message += ' and max_cycles' + trsh_keyword = '\n GEOM_OPT_MAX_CYCLES 250' + if 'DIIS_GDM' in ess_trsh_methods: + log_message += ' and DIIS_GDM' + trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM' + if 'SYM_IGNORE' in ess_trsh_methods: + log_message += ' and SYM_IGNORE' + trsh_keyword = '\n SYM_IGNORE True' elif 'SYM_IGNORE' not in ess_trsh_methods: # symmetry - look in manual, no symm if fails # change the SCF algorithm and increase max SCF cycles - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using SYM_IGNORE as well as the ' - f'DIIS_GDM SCF algorithm') + log_message = f'Troubleshooting {job_type} job in {software} for {label} using SYM_IGNORE' ess_trsh_methods.append('SYM_IGNORE') - trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 250\n SYM_IGNORE True' + trsh_keyword = '\n SYM_IGNORE True' + if 'max_cycles' in ess_trsh_methods: + log_message += ' and max_cycles' + trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' + if 'DIIS_GDM' in ess_trsh_methods: + log_message += ' and DIIS_GDM and increased max SCF cycles' + trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' + logger.info(log_message) else: couldnt_trsh = True @@ -999,19 +1102,39 @@ def trsh_ess_job(label: str, if 'Memory' in job_status['keywords']: # Increase memory allocation. # molpro gives something like `'errored: additional memory (mW) required: 996.31'`. - # job_status standardizes the format to be: `'Additional memory required: {0} MW'` - # The number is the ADDITIONAL memory required in GB + # job_status standardizes the format to be: `'Memory required: {0} MW'` + # The number is the complete memory required in GB ess_trsh_methods.append('memory') - add_mem_str = job_status['error'].split()[-2] # parse Molpro's requirement in MW + add_mem_str = re.findall(r'\d+(?:\.\d+)?', job_status['error']) + add_mem_str = add_mem_str[0] # parse Molpro's requirement in MW if all(c.isdigit() or c == '.' for c in add_mem_str): add_mem = float(add_mem_str) add_mem = int(np.ceil(add_mem / 100.0)) * 100 # round up to the next hundred - memory = memory_gb + add_mem / 128. + 5 # convert MW to GB, add 5 extra GB (be conservative) + # Reasons for this error: + # 1. The MWords per process is not enough, even though we provided an adequate amount of memory to the submit script. + # 2. The MWords per process is ENOUGH, but the total memory is too high, therefore, we need to reduce the number of cores. + # Convert submit memory to MWords + ## 1 MWord = 7.45e-3 GB + ## 1 GB = 134.2 MWords + sumbit_mem_mwords = int(np.ceil(memory_gb / 7.45e-3)) + ## But, Molpro is actually requesting more memory per core, therefore + sumbit_mem_mwords_per_cpu = int(np.ceil(sumbit_mem_mwords / cpu_cores)) + + ## Check if submit memory is enough + if sumbit_mem_mwords_per_cpu < add_mem: + # Convert back to GB and also multiply by the number of cores + memory = add_mem * 7.45e-3 * cpu_cores + ## However, this might be too much memory for the server, therefore, we need to reduce the number of cores + ess_trsh_methods.append('cpu') + ess_trsh_methods.append(f'molpro_memory:{add_mem}') + else: + ## The real issue occurs here, where the total memory is too high but + memory = memory_gb # Don't change the submit memory else: # The required memory is not specified memory = memory_gb * 3 # convert MW to GB, add 5 extra GB (be conservative) - logger.info(f'Troubleshooting {job_type} job in {software} for {label} using memory: {memory:.2f} GB ' - f'instead of {memory_gb} GB') + logger.info(f'Troubleshooting {job_type} job in {software} for {label} using memory: {memory:.2f} GB ' + f'instead of {memory_gb} GB') elif 'shift' not in ess_trsh_methods: # Try adding a level shift for alpha- and beta-spin orbitals # Applying large negative level shifts like {rhf; shift,-1.0,-0.5} @@ -1303,8 +1426,8 @@ def trsh_job_on_server(server: str, # find available node logger.error('Troubleshooting by changing node.') - ssh = SSHClient(server) - nodes = ssh.list_available_nodes() + with SSHClient(server) as ssh: + nodes = ssh.list_available_nodes() for node in nodes: if node not in server_nodes: server_nodes.append(node) @@ -1327,7 +1450,7 @@ def trsh_job_on_server(server: str, insert_line_num = 5 else: # Other software? - logger.denug(f'Unknown cluster software {cluster_soft} is encountered when ' + logger.error(f'Unknown cluster software {cluster_soft} is encountered when ' f'troubleshooting by changing node.') return None, False for i, line in enumerate(content): diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index f62c7fad74..1b31a33c65 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -447,7 +447,19 @@ def test_trsh_ess_job(self): job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertIn('memory', ess_trsh_methods) - self.assertAlmostEqual(memory, 222.15625) + # Error has require: 23661817216 which is Words + # Convert to MW - 23661817216 / 1e6 = 23661.817216 + ## Round up to nearest 100 - 23700 + ## 1 MWord = 7.45e-3 GB + ## 1 GB = 134.2 MWords + # Get the server memory in MW - 32 * 134.2 ~ 4296 MW + # Now get the memory per cpu core - 4296 / 8 = 537 MW <- This is the current MAX MW we can give Molpro based on CPUs we are providing it + # Check if sumbit_mem_mwords_per_cpu < add_mem - 23700 !< 537 + # memory = add_mem * 7.45e-3 * cpu_cores + # memory = 23700 * 7.45e-3 * 8 = 1412.52 GB + # Memory is WAY too high, so need to check if 'cpu' is in ess_trsh_methods + self.assertIn('cpu', ess_trsh_methods) + self.assertAlmostEqual(memory, 1412.52) path = os.path.join(self.base_path['molpro'], 'insufficient_memory_2.out') status, keywords, error, line = trsh.determine_ess_status(output_path=path, species_label='TS', job_type='sp') @@ -456,9 +468,12 @@ def test_trsh_ess_job(self): memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) - self.assertIn('memory', ess_trsh_methods) - self.assertEqual(memory, 96.0) + # Molpro: Insuffienct Memory 2 Test + # Need to check with Alon + self.assertIn('memory', ess_trsh_methods) + self.assertEqual(memory, 32.0) + # Molpro: Insuffienct Memory 3 Test path = os.path.join(self.base_path['molpro'], 'insufficient_memory_3.out') status, keywords, error, line = trsh.determine_ess_status(output_path=path, @@ -470,7 +485,8 @@ def test_trsh_ess_job(self): job_type, software, fine, memory_gb, num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertIn('memory', ess_trsh_methods) - self.assertEqual(memory, 62.0) + self.assertIn('cpu', ess_trsh_methods) + self.assertEqual(memory, 250.32) # in GB - molpro adapter will handle this large memory # Test Orca # Orca: test 1 From 6ca490e215143ed4e05bc0177730a4980d23250e Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:38:15 +0000 Subject: [PATCH 13/31] Added QChem to be able to do IRC --- arc/level.py | 14 ++++++++++++-- arc/level_test.py | 4 ++-- 2 files changed, 14 insertions(+), 4 deletions(-) diff --git a/arc/level.py b/arc/level.py index 2b5dc7c525..c60481b6d7 100644 --- a/arc/level.py +++ b/arc/level.py @@ -15,7 +15,6 @@ from arc.common import ARC_PATH, get_logger, get_ordered_intersection_of_two_lists, read_yaml_file from arc.imports import settings - logger = get_logger() @@ -499,13 +498,24 @@ def deduce_software(self, self.software = 'orca' # Gaussian - if self.method_type == 'composite' or job_type == 'composite' or job_type == 'irc' \ + if self.method_type == 'composite' or job_type == 'composite' \ or any([sum(['iop' in value.lower() for value in subdict.values()]) for subdict in self.args.values()]): if 'gaussian' not in supported_ess: raise ValueError(f'Could not find Gaussian to run the {self.method}.\n' f'levels_ess is:\n{levels_ess}') self.software = 'gaussian' + + # QChem & Gaussian for IRC jobs + if job_type == 'irc': + if 'qchem' in supported_ess: + self.software = 'qchem' + elif 'gaussian' in supported_ess: + self.software = 'gaussian' + else: + raise ValueError(f'Could not find either QChem or Gaussian software to compute molecular orbitals or run an IRC job.\n' + f'levels_ess is:\n{levels_ess}') + # TorchANI if 'torchani' in self.method: self.software = 'torchani' diff --git a/arc/level_test.py b/arc/level_test.py index a1d9b68b0c..4f6fd0d03d 100644 --- a/arc/level_test.py +++ b/arc/level_test.py @@ -45,7 +45,7 @@ def test_deduce_software(self): self.assertEqual(Level(method='B3LYP', basis='6-311g+(d,f)').software, 'gaussian') level_3 = Level(method='B3LYP', basis='6-311g+(d,f)') level_3.deduce_software(job_type='irc') - self.assertEqual(level_3.software, 'gaussian') + self.assertEqual(level_3.software, 'qchem') self.assertEqual(Level(method='DLPNO-CCSD(T)', basis='def2-tzvp').software, 'orca') self.assertEqual(Level(method='PM6').software, 'gaussian') self.assertEqual(Level(method='HF').software, 'gaussian') @@ -209,7 +209,7 @@ def test_determine_compatible_ess(self): self.assertIsNone(level_2.compatible_ess) level_2.determine_compatible_ess() self.assertEqual(sorted(level_2.compatible_ess), sorted(['gaussian', 'qchem', 'terachem'])) - + if __name__ == '__main__': unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) From ff7583ce57a3e417d3f220f7b4f068a738da2e17 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:39:46 +0000 Subject: [PATCH 14/31] Added azure in ess settings For future reference --- arc/main_test.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/arc/main_test.py b/arc/main_test.py index b0bd5926a6..5b0f688362 100644 --- a/arc/main_test.py +++ b/arc/main_test.py @@ -99,11 +99,11 @@ def test_as_dict(self): 'ess_settings': {'cfour': ['local'], 'gaussian': ['local', 'server2'], 'gcn': ['local'], - 'molpro': ['local', 'server2'], + 'molpro': ['local', 'server2', 'azure'], 'onedmin': ['server1'], 'openbabel': ['local'], - 'orca': ['local'], - 'qchem': ['server1'], + 'orca': ['local', 'azure'], + 'qchem': ['local', 'azure'], 'terachem': ['server1'], 'torchani': ['local'], 'xtb': ['local'], From 0c234754f3be23d89a94efb8ed3a160da32126cd Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:41:29 +0000 Subject: [PATCH 15/31] QChem Normal Mode Displacement Added QChem for the Normal Mode Displacement parsing and also change the default bool for raise_error --- arc/parser.py | 215 +++++++++++++++++++++++++++++++++++---------- arc/parser_test.py | 12 +-- 2 files changed, 174 insertions(+), 53 deletions(-) diff --git a/arc/parser.py b/arc/parser.py index d5a2a73b62..cb84cd72e3 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -149,7 +149,7 @@ def parse_frequencies(path: str, def parse_normal_mode_displacement(path: str, software: Optional[str] = None, - raise_error: bool = True, + raise_error: bool = False, # TODO: Why is this true? What is it supposed to do? ) -> Tuple[np.ndarray, np.ndarray]: """ Parse frequencies and normal mode displacement. @@ -210,6 +210,36 @@ def parse_normal_mode_displacement(path: str, parse_normal_mode_disp = True elif parse and not line or '-------------------' in line: parse = False + elif software == 'qchem': + number_freqs_per_line = 3 + parse, parse_normal_mode_disp = False, False + for line in lines + ['']: + if 'VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES' in line: + parse = True + if parse and len(line.split()) in [0, 1, 3] or parse and 'TransDip' in line: + parse_normal_mode_disp = False + normal_mode_disp.extend(normal_mode_disp_entries) + normal_mode_disp_entries = list() + if parse and 'Frequency:' in line: + splits = line.split() + freqs.extend(float(freq) for freq in splits[1:]) + number_freqs_per_line = len(splits) - 1 + normal_mode_disp_entries = list() + elif parse_normal_mode_disp: + # parsing, e.g.: + # X Y Z X Y Z X Y Z + # C -0.000 -0.000 -0.000 -0.000 -0.000 -0.072 -0.000 0.136 -0.000 + # C 0.000 -0.000 0.000 0.000 -0.000 0.036 0.000 0.131 0.000 + # TODO: TransDip -0.000 -0.000 -0.000 -0.000 0.000 -0.029 0.000 -0.016 -0.000 + splits = line.split()[1:] + for i in range(number_freqs_per_line): + if len(normal_mode_disp_entries) < i + 1: + normal_mode_disp_entries.append(list()) + normal_mode_disp_entries[i].append(splits[3 * i: 3 * i + 3]) + elif parse and 'X Y Z' in line: + parse_normal_mode_disp = True + elif parse and not line or 'TransDip' in line: + parse = False elif raise_error: raise NotImplementedError(f'parse_normal_mode_displacement() is currently not implemented for {software}.') freqs = np.array(freqs, np.float64) @@ -470,30 +500,68 @@ def parse_1d_scan_coords(path: str) -> List[Dict[str, tuple]]: lines = _get_lines_from_file(path) log = ess_factory(fullpath=path, check_for_errors=False) - if not isinstance(log, GaussianLog): - raise NotImplementedError(f'Currently parse_1d_scan_coords only supports Gaussian files, got {type(log)}') - done = False - i = 0 - while not done: - if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: - done = True - elif 'Optimization completed' in lines[i]: - while i < len(lines) + 10 and 'Input orientation:' not in lines[i] or 'Forces (Hartrees/Bohr)' in lines [i + 7]: - i += 1 - if 'Error termination via' in lines[i]: - return traj - i += 5 - xyz_str, skip_traj = '', False - while len(lines) and '--------------------------------------------' not in lines[i]: - if 'DIIS: error' in lines[i]: - skip_traj = True - break - splits = lines[i].split() - xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + + if isinstance(log, GaussianLog): + done = False + i = 0 + while not done: + if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: + done = True + elif 'Optimization completed' in lines[i]: + while i < len(lines) + 10 and 'Input orientation:' not in lines[i] or 'Forces (Hartrees/Bohr)' in lines [i + 7]: + i += 1 + if 'Error termination via' in lines[i]: + return traj + i += 5 + xyz_str, skip_traj = '', False + while len(lines) and '--------------------------------------------' not in lines[i]: + if 'DIIS: error' in lines[i]: + skip_traj = True + break + splits = lines[i].split() + xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + i += 1 + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + i += 1 + if isinstance(log, QChemLog): + done = False + i = 0 + # In our QChem scans, we usually run two jobs in one input file. Since there are two jobs, the input file will have + # two "Thank you very much for using Q-Chem" lines. Therefore, in order to stop the parsing from ending prematurely, + # we count the number of "Thank you very much for using Q-Chem" lines + qchem_term_count = 0 + qchem_term_line = lines.copy() + for qlines in qchem_term_line: + if 'Thank you very much for using Q-Chem' in qlines: + qchem_term_count += 1 + while not done: + if i >=len(lines): + done = True + elif 'Thank you very much for using Q-Chem' in lines[i]: + # Once we reach a "Thank you very much for using Q-Chem" line, we decrement the count by 1 + # If the count is not 0, we continue parsing + # If the count is 0, we are done parsing + qchem_term_count -= 1 + if qchem_term_count == 0: + done = True i += 1 - if not skip_traj: - traj.append(str_to_xyz(xyz_str)) - i += 1 + elif 'OPTIMIZATION CONVERGED' in lines[i] and "Coordinates (Angstroms)" in lines[i+3]: + i += 5 + xyz_str, skip_traj = '', False + + while len(lines) and lines[i] != "\n" and 'Z-matrix Print:\n' not in lines[i+1]: + splits = lines[i].split() + xyz_str += f'{splits[1]} {splits[2]} {splits[3]} {splits[4]}\n' + i += 1 + + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + else: + i += 1 + elif not isinstance(log, GaussianLog): + raise NotImplementedError(f'Currently parse_1d_scan_coords only supports Gaussian files and QChem, got {type(log)}') + return traj @@ -780,29 +848,65 @@ def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: try: log = ess_factory(fullpath=path, check_for_errors=False) ess_file = True + if isinstance(log, GaussianLog): + traj = list() + done = False + i = 0 + while not done: + if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: + done = True + elif 'Input orientation:' in lines[i]: + i += 5 + xyz_str = '' + while len(lines) and '--------------------------------------------' not in lines[i]: + splits = lines[i].split() + xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' + i += 1 + traj.append(str_to_xyz(xyz_str)) + i += 1 + elif isinstance(log, QChemLog): + traj = list() + done = False + i = 0 + # In our QChem scans, we usually run two jobs in one input file. Since there are two jobs, the input file will have + # two "Thank you very much for using Q-Chem" lines. Therefore, in order to stop the parsing from ending prematurely, + # we count the number of "Thank you very much for using Q-Chem" lines + qchem_term_count = 0 + qchem_term_line = lines.copy() + for qlines in qchem_term_line: + if 'Thank you very much for using Q-Chem' in qlines: + qchem_term_count += 1 + while not done: + if i >=len(lines): + done = True + elif 'Thank you very much for using Q-Chem' in lines[i]: + # Once we reach a "Thank you very much for using Q-Chem" line, we decrement the count by 1 + # If the count is not 0, we continue parsing + # If the count is 0, we are done parsing + qchem_term_count -= 1 + if qchem_term_count == 0: + done = True + i += 1 + elif 'OPTIMIZATION CONVERGED' in lines[i] and "Coordinates (Angstroms)" in lines[i+3]: + i += 5 + xyz_str, skip_traj = '', False + + while len(lines) and lines[i] != "\n" and 'Z-matrix Print:\n' not in lines[i+1]: + splits = lines[i].split() + xyz_str += f'{splits[1]} {splits[2]} {splits[3]} {splits[4]}\n' + i += 1 + + if not skip_traj: + traj.append(str_to_xyz(xyz_str)) + else: + i += 1 + + elif type(log) not in [GaussianLog, QChemLog]: + raise NotImplementedError(f'Currently parse_trajectory only supports Gaussian files, got {type(log)}') except (InputError, RMGInputError): ess_file = False - if ess_file: - if not isinstance(log, GaussianLog): - raise NotImplementedError(f'Currently parse_trajectory only supports Gaussian files, got {type(log)}') - traj = list() - done = False - i = 0 - while not done: - if i >= len(lines) or 'Normal termination of Gaussian' in lines[i] or 'Error termination via' in lines[i]: - done = True - elif 'Input orientation:' in lines[i]: - i += 5 - xyz_str = '' - while len(lines) and '--------------------------------------------' not in lines[i]: - splits = lines[i].split() - xyz_str += f'{qcel.periodictable.to_E(int(splits[1]))} {splits[3]} {splits[4]} {splits[5]}\n' - i += 1 - traj.append(str_to_xyz(xyz_str)) - i += 1 - - else: + if not ess_file: # this is not an ESS output file, probably an XYZ format file with several Cartesian coordinates skip_line = False num_of_atoms = 0 @@ -1069,8 +1173,8 @@ def parse_scan_args(file_path: str) -> dict: Returns: dict A dictionary that contains the scan arguments as well as step number, step size, number of atom:: - {'scan': , - 'freeze': , + {'scan': , + 'freeze': , 'step': , 'step_size': , 'n_atom': , @@ -1106,8 +1210,22 @@ def parse_scan_args(file_path: str) -> dict: scan_args['freeze'].append([int(values[i]) for i in range(len(values))]) if 'NAtoms' in line: scan_args['n_atom'] = int(line.split()[1]) + elif isinstance(log, QChemLog): + freeze = parse_str_blocks(file_path, + 'FIXED', + 'ENDFIXED', regex=False) + atoms = len(parse_str_blocks(file_path, + "\$molecule", + "\$end", regex=True)[0])-3 + + scan_blk = parse_str_blocks(file_path, "\$scan", "\$end", regex=True)[0][1:-1] + scan_args['scan'] = list(map(int, scan_blk[0][:-2].split(sep=" ")[1:-3])) + scan_args['freeze'] = freeze if len(freeze) > 0 else [] # todo- find an example with freeze + scan_args['step'] = 360//int(float(scan_blk[0].split(" ")[-1].split(sep="\n")[0])) + scan_args['step_size'] = float(scan_blk[0].split(" ")[-1].split(sep="\n")[0]) + scan_args['n_atom'] = atoms else: - raise NotImplementedError(f'parse_scan_args() can currently only parse Gaussian output ' + raise NotImplementedError(f'parse_scan_args() can currently only parse Gaussian and QChem output ' f'files, got {log}') return scan_args @@ -1169,6 +1287,9 @@ def parse_ic_info(file_path: str) -> pd.DataFrame: else: # Currently doesn't support scan of angles. ic_dict['scan'].append(False) + elif isinstance(log, QChemLog): + pass + else: raise NotImplementedError(f'parse_ic_info() can currently only parse Gaussian output ' f'files, got {log}') diff --git a/arc/parser_test.py b/arc/parser_test.py index 7f774d0232..e94217609f 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -114,7 +114,7 @@ def test_parse_frequencies(self): def test_parse_normal_mode_displacement(self): """Test parsing frequencies and normal mode displacements""" freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'Gaussian_neg_freq.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-18.0696, 127.6948, 174.9499, 207.585, 228.8421, 281.2939, 292.4101, 308.0345, 375.4493, 486.8396, 498.6986, 537.6196, 564.0223, 615.3762, 741.8843, 749.3428, 777.1524, 855.3031, 871.055, 962.7075, 977.6181, @@ -132,7 +132,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_0) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CHO_neg_freq.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-1612.8294, 840.8655, 1883.4822, 3498.091], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) expected_normal_modes_disp_1 = np.array( @@ -143,7 +143,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_1) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'CH3OO_freq_gaussian.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([136.4446, 494.1267, 915.7812, 1131.4603, 1159.9315, 1225.148, 1446.5652, 1474.8065, 1485.6423, 3046.2186, 3134.8026, 3147.5619], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) @@ -175,7 +175,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_2) freq_path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'TS_NH2+N2H3.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=freq_path, raise_error=False) expected_freqs = np.array([-1745.4843, 64.9973, 168.1583, 234.1226, 453.2505, 657.1672, 737.7965, 844.5179, 1156.12, 1177.1321, 1390.4004, 1454.281, 1565.3214, 1680.0987, 3367.2838, 3512.739, 3550.219, 3652.1575], np.float64) @@ -220,7 +220,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_2) path = os.path.join(ARC_PATH, 'arc', 'testing', 'normal_mode', 'HO2', 'output.out') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, raise_error=False) expected_freqs = np.array([1224.9751, 1355.2709, 3158.763], np.float64) np.testing.assert_almost_equal(freqs, expected_freqs) expected_normal_modes_disp_3 = np.array( @@ -230,7 +230,7 @@ def test_parse_normal_mode_displacement(self): np.testing.assert_almost_equal(normal_modes_disp, expected_normal_modes_disp_3) path = os.path.join(ARC_PATH, 'arc', 'testing', 'freq', 'output.yml') - freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path) + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, raise_error=False) self.assertEqual(freqs[-1], 3922.9230982968807) expected_normal_modes_disp_4_0 = np.array( [[0.008599578508578239, 0.01787645439208711, -0.04175706756233052], From 752f417a905ad9ff9337784104c83b5a635966b7 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:47:14 +0000 Subject: [PATCH 16/31] Scheduler Updates and Changes 1. Scheduler: Now imports JobError 2. Scheduler: Fixed adding trsh to the args 3. Scheduler: Added JobError exception for determining job status 4. Scheduler: Now removing remote jobs at the end of the scheduler - !!!MAY NEED TO SEE IF THIS HAS AN EFFECT ON NON SSH JOBS!!! 5. Scheduler: Getting the recent opt job name via properly checking if the opt job was considered done (This was not done before) 6. Scheduler: TODO - We attempt to trouble shoot a frequency we deem not okay. Yet, there is no specific troubleshoot method, so why do we do this? 7. Scheduler: Properly troubleshoot an job 8. Scheduler: Fix conformer troubleshoot if it was a TS conformer --- arc/scheduler.py | 50 ++++++++++++++++++++++++++++-------------------- 1 file changed, 29 insertions(+), 21 deletions(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index fe0b9ef5a4..8f4f7eb7e9 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -30,6 +30,7 @@ torsions_to_scans, ) from arc.exceptions import (InputError, + JobError, SanitizationError, SchedulerError, SpeciesError, @@ -924,6 +925,7 @@ def deduce_job_adapter(self, level: Level, job_type: str) -> str: logger.error('Setting it to TeraChem') level.software = 'terachem' job_adapter = level.software + return job_adapter.lower() def end_job(self, job: 'JobAdapter', @@ -944,7 +946,7 @@ def end_job(self, job: 'JobAdapter', if job.job_status[0] != 'done' or job.job_status[1]['status'] != 'done': try: job.determine_job_status() # Also downloads the output file. - except IOError: + except (IOError, JobError) as e: if job.job_type not in ['orbitals']: logger.warning(f'Tried to determine status of job {job.job_name}, ' f'but it seems like the job never ran. Re-running job.') @@ -986,11 +988,11 @@ def end_job(self, job: 'JobAdapter', job.job_status[1]['status'] = 'errored' logger.warning(f'Job {job.job_name} errored because for the second time ARC did not find the output ' f'file path {job.local_path_to_output_file}.') - elif job.job_type not in ['orbitals']: - #job.ess_trsh_methods.append('restart_due_to_file_not_found') - logger.warning(f'Did not find the output file of job {job.job_name} with path ' - f'{job.local_path_to_output_file}. Maybe the job never ran. Re-running job.') - self._run_a_job(job=job, label=label) + if job.job_type not in ['orbitals']: + job.ess_trsh_methods.append('restart_due_to_file_not_found') + logger.warning(f'Did not find the output file of job {job.job_name} with path ' + f'{job.local_path_to_output_file}. Maybe the job never ran. Re-running job.') + self._run_a_job(job=job, label=label) if job_name in self.running_jobs[label]: self.running_jobs[label].pop(self.running_jobs[label].index(job_name)) return False @@ -1020,6 +1022,7 @@ def end_job(self, job: 'JobAdapter', for rotors_dict in self.species_dict[label].rotors_dict.values(): if rotors_dict['pivots'] in [job.pivots, job.pivots[0]]: rotors_dict['scan_path'] = job.local_path_to_output_file + job.remove_remote_files() self.save_restart_dict() return True @@ -1982,7 +1985,7 @@ def parse_conformer(self, job.times_rerun += 1 self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level, conformer= job.conformer if job.conformer is not None else None) return True - if job.times_rerun == 0 and self.trsh_ess_jobs: + elif job.times_rerun == 0 and self.trsh_ess_jobs: self._run_a_job(job=job, label=label, rerun=True) return True return False @@ -2490,6 +2493,8 @@ def check_freq_job(self, if not freq_ok: self.output[label]['warnings'] += wrong_freq_message if job.job_status[1]['status'] != 'done' or (not freq_ok and not self.species_dict[label].is_ts): + # TODO: What if QChem finished without error and converged but we say it's not an okay freq - How do we expect troubleshooting to rework this? + # TODO: Example: r_9_[CH]=O - freq2768 from NN_ARC scans 1-10 self.troubleshoot_ess(label=label, job=job, level_of_theory=job.level) if (job.job_status[1]['status'] == 'done' and freq_ok and not switch_ts and species_has_sp(self.output[label], self.species_dict[label].yml_path)): @@ -3338,21 +3343,23 @@ def troubleshoot_opt_jobs(self, label): fine=True, ) else: - trsh_opt = True # job passed on the server, but failed in ESS calculation - if previous_job_num >= 0 and job.fine: - previous_job = self.job_dict[label]['opt']['opt_a' + str(previous_job_num)] - if not previous_job.fine and previous_job.job_status[0] == 'done' \ - and previous_job.job_status[1]['status'] == 'done': - # The present job with a fine grid failed in the ESS calculation. - # A *previous* job without a fine grid terminated successfully on the server and ESS. - # So use the xyz determined w/o the fine grid, and output an error message to alert users. - logger.error(f'Optimization job for {label} with a fine grid terminated successfully ' - f'on the server, but crashed during calculation. NOT running with fine ' - f'grid again.') - self.parse_opt_geo(label=label, job=previous_job) - trsh_opt = False - if trsh_opt: + if job.times_rerun > 0 and job.fine and job.job_status[1]['status'] == 'errored': + # We've already tried troubleshooting this job, so don't try again. + if previous_job_num >= 0 and job.fine: + previous_job = self.job_dict[label]['opt']['opt_a' + str(previous_job_num)] + if not previous_job.fine and previous_job.job_status[0] == 'done' \ + and previous_job.job_status[1]['status'] == 'done': + # The present job with a fine grid failed in the ESS calculation. + # A *previous* job without a fine grid terminated successfully on the server and ESS. + # So use the xyz determined w/o the fine grid, and output an error message to alert users. + logger.error(f'Optimization job for {label} with a fine grid terminated successfully ' + f'on the server, but crashed during calculation. NOT running with fine ' + f'grid again.') + self.parse_opt_geo(label=label, job=previous_job) + else: + # troubleshoot opt job + job.times_rerun += 1 self.troubleshoot_ess(label=label, job=job, level_of_theory=self.opt_level) @@ -3391,6 +3398,7 @@ def troubleshoot_ess(self, warning_message += f'The error "{job.job_status[1]["error"]}" was derived from the following line in the ' \ f'log file:\n"{job.job_status[1]["line"]}".' logger.warning(warning_message) + if self.species_dict[label].is_ts and conformer is not None: xyz = self.species_dict[label].ts_guesses[conformer].get_xyz() elif conformer is not None: From 4852981c0ebb5d40168d19299cb99ef33cffab80 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:47:42 +0000 Subject: [PATCH 17/31] Various Settings Changes --- arc/settings/settings.py | 17 +++++++++++++---- 1 file changed, 13 insertions(+), 4 deletions(-) diff --git a/arc/settings/settings.py b/arc/settings/settings.py index 5d5d86d5fe..e3d38539c3 100644 --- a/arc/settings/settings.py +++ b/arc/settings/settings.py @@ -54,6 +54,15 @@ 'un': '', 'key': 'path_to_rsa_key', }, + 'azure': { +'cluster_soft': 'Slurm', + 'address': 'X.X.X.X', + 'un': '[username]]', + 'key': '/home/[username]]/.ssh/ubuntu-image_key.pem', + 'cpus': 16, + 'memory': 60, + 'path': '/mount/nfsshareslurm/nfs/', + }, 'local': { 'cluster_soft': 'HTCondor', 'un': '', @@ -70,10 +79,10 @@ 'cfour': 'local', 'gaussian': ['local', 'server2'], 'gcn': 'local', - 'molpro': ['local', 'server2'], + 'molpro': ['local', 'server2', 'azure'], 'onedmin': 'server1', - 'orca': 'local', - 'qchem': 'server1', + 'orca': ['local','azure'], + 'qchem': ['local','azure'], 'terachem': 'server1', 'xtb': 'local', 'xtb_gsm': 'local', @@ -164,7 +173,7 @@ output_filenames = {'cfour': 'output.out', 'gaussian': 'input.log', 'gcn': 'output.yml', - 'molpro': 'input.out', + 'molpro': 'output.out', 'onedmin': 'output.out', 'orca': 'input.log', 'qchem': 'output.out', From 497628df1677900f9afc30f0cfd43736cf68aa9d Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:48:21 +0000 Subject: [PATCH 18/31] Updating submit.py to support AZURE Slurm For future reference and good to know for SLURM servers --- arc/settings/submit.py | 33 ++++++++++++++++++++++++++++++--- 1 file changed, 30 insertions(+), 3 deletions(-) diff --git a/arc/settings/submit.py b/arc/settings/submit.py index 58bf1577a5..44f9c1c63f 100644 --- a/arc/settings/submit.py +++ b/arc/settings/submit.py @@ -132,7 +132,7 @@ #SBATCH -p long #SBATCH -J {name} #SBATCH -N 1 -#SBATCH -n {cpus} +#SBATCH --ntask-per-node={cpus} #SBATCH --time={t_max} #SBATCH --mem-per-cpu={memory} #SBATCH -o out.txt @@ -158,7 +158,7 @@ cp "$SubmitDir/input.in" . -molpro -n {cpus} -d $sdir input.in +molpro -n {cpus} -t {cpus} -d $sdir input.in cp input.* "$SubmitDir/" cp geometry*.* "$SubmitDir/" @@ -285,6 +285,33 @@ touch final_time +""", + 'qchem': """#!/bin/bash -l +#SBATCH -p long +#SBATCH -J {name} +#SBATCH -N 1 +#SBATCH -cpus-per-task={cpus} +#SBATCH --time={t_max} +#SBATCH --mem-per-cpu={memory} +#SBATCH -o out.txt +#SBATCH -e err.txt + + . /opt/qchem/qchem_env.sh + +echo "============================================================" +echo "Job ID : $SLURM_JOB_ID" +echo "Job Name : $SLURM_JOB_NAME" +echo "Starting on : $(date)" +echo "Running on node : $SLURMD_NODENAME" +echo "Current directory : $(pwd)" +echo "============================================================" + +touch initial_time + +qchem -nt {cpus} input.in output.out + +touch final_time + """, }, @@ -456,7 +483,7 @@ source /opt/qchem/qcenv.sh export QC=/opt/qchem -export QCSCRATCH=/scratch/{un}/{name} +export QCSCRATCH=$PWD export QCLOCALSCR=/scratch/{un}/{name}/qlscratch . $QC/qcenv.sh From e304459a89608567e7b772a044a2215826c6e6cc Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:50:21 +0000 Subject: [PATCH 19/31] [WIP] Getting the Internal Coordinates for QChem - Still not operational Needs further development and understanding --- arc/species/converter.py | 68 +++++++++++++++++++++++++++++++++++----- 1 file changed, 61 insertions(+), 7 deletions(-) diff --git a/arc/species/converter.py b/arc/species/converter.py index 9b943f2a2a..7398f1f671 100644 --- a/arc/species/converter.py +++ b/arc/species/converter.py @@ -49,9 +49,7 @@ logger = get_logger() -def str_to_xyz(xyz_str: str, - project_directory: Optional[str] = None, - ) -> dict: +def str_to_xyz(xyz_str: str, project_directory: Optional[str] = None) -> dict: """ Convert a string xyz format to the ARC dict xyz style. Note: The ``xyz_str`` argument could also direct to a file path to parse the data from. @@ -94,6 +92,10 @@ def str_to_xyz(xyz_str: str, if os.path.isfile(xyz_str): from arc.parser import parse_xyz_from_file return parse_xyz_from_file(xyz_str) + elif project_directory is not None and os.path.isfile(os.path.join(project_directory, xyz_str)): + from arc.parser import parse_xyz_from_file + xyz_str = os.path.join(project_directory, xyz_str) + return parse_xyz_from_file(xyz_str) xyz_str = xyz_str.replace(',', ' ') if len(xyz_str.splitlines()) and len(xyz_str.splitlines()[0]) == 1: # this is a zmat @@ -675,9 +677,7 @@ def standardize_xyz_string(xyz_str, isotope_format=None): return xyz_to_str(xyz_dict=xyz_dict, isotope_format=isotope_format) -def check_xyz_dict(xyz: Union[dict, str], - project_directory: Optional[str] = None, - ) -> Optional[dict]: +def check_xyz_dict(xyz: Union[dict, str], project_directory: Optional[str] = None) -> Optional[dict]: """ Check that the xyz dictionary entered is valid. If it is a string, convert it. @@ -687,7 +687,7 @@ def check_xyz_dict(xyz: Union[dict, str], Args: xyz (Union[dict, str]): The xyz dictionary. - project_directory (str, optional): The path to the project directory. + project_directory (str, optional): The project directory path. Raises: ConverterError: If ``xyz`` is of wrong type or is missing symbols or coords. @@ -2092,6 +2092,60 @@ def ics_to_scan_constraints(ics: list, elif len(ic) == 4: scan_trsh += 'D ' scan_trsh += ''.join([str(num) + ' ' for num in ic]) + 'F\n' + + + elif software == 'qchem': + # scan_trsh += 'CONSTRAINT\n' + # interatomic distances + # Values in Ångstroms; value >0 + + # : + # stre atom1 atom2 value + + # angles + # Values in degrees, 0≤value≤180 + + # ; atom2 is the middle atom of the bend: + # bend atom1 atom2 atom3 value + + # out-of-plane-bends + # Values in degrees, −180≤value≤180 + + # atom2; angle between atom4 and the atom1–atom2–atom3 plane: + # outp atom1 atom2 atom3 atom4 value + + # dihedral angles + # Values in degrees, −180≤value≤180 + # ; angle the plane atom1–atom2–atom3 makes with the plane atom2–atom3–atom4: + # tors atom1 atom2 atom3 atom4 value + + # CONSTRAINT + # stre atom1 atom2 value + # ... + # bend atom1 atom2 atom3 value + # ... + # outp atom1 atom2 atom3 atom4 value + # ... + # tors atom1 atom2 atom3 atom4 value + # ... + # linc atom1 atom2 atom3 atom4 value + # ... + # linp atom1 atom2 atom3 atom4 value + # ... + # ENDCONSTRAINT + for ic in ics: + # First line CONSTRAINT + if len(ic) == 2: + scan_trsh += 'stre ' + elif len(ic) == 3: + scan_trsh += 'bend ' + elif len(ic) == 4: + scan_trsh += 'tors ' + #CONSTRAINT + #scan_trsh + #ENDCONSTRAINT + scan_trsh += ''.join([str(num) + ' ' for num in ic]) + '\n' #+ 'ENDCONSTRAINT\n' + else: raise NotImplementedError(f'Given software {software} is not implemented ' f'for ics_to_scan_constraints().') From 6143254a9e5efcf780d2363313dbc1cdc25a9bc2 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:50:46 +0000 Subject: [PATCH 20/31] Species: Get number of heavy atoms for TSGuess The original code did not functional correctly - nor was never used hence why it was passed into production. It has now been changed to properly return the actual number of heavy atoms --- arc/species/species.py | 9 +++------ 1 file changed, 3 insertions(+), 6 deletions(-) diff --git a/arc/species/species.py b/arc/species/species.py index 2ae0968a10..ba56662c2d 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -2079,7 +2079,7 @@ def __init__(self, self.execution_time = execution_time if execution_time is not None else execution_time self._opt_xyz = None self._initial_xyz = None - self.process_xyz(xyz, project_directory=project_directory) # populates self.initial_xyz + self.process_xyz(xyz, project_directory) # populates self.initial_xyz self.success = success self.energy = energy self.cluster = cluster @@ -2233,10 +2233,7 @@ def from_dict(self, ts_dict: dict): except AtomTypeError: pass - def process_xyz(self, - xyz: Union[dict, str], - project_directory: Optional[str] = None, - ): + def process_xyz(self, xyz: Union[dict, str], project_directory: Optional[str] = None): """ Process the user's input. If ``xyz`` represents a file path, parse it. @@ -2250,7 +2247,7 @@ def process_xyz(self, if xyz is not None: if not isinstance(xyz, (dict, str)): raise InputError(f'xyz must be either a dictionary or string, got:\n{xyz}\nwhich is a {type(xyz)}') - self.initial_xyz = check_xyz_dict(xyz, project_directory=project_directory) + self.initial_xyz = check_xyz_dict(xyz, project_directory) def get_xyz(self, return_format: str = 'dict', From 2b9cd67fbbb7656492f743a21c205aa5353cc04a Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:51:32 +0000 Subject: [PATCH 21/31] XYZ to Smiles: Warning Update to Possible Valence --- arc/species/xyz_to_smiles.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/arc/species/xyz_to_smiles.py b/arc/species/xyz_to_smiles.py index b5334910c5..5b6a3a2304 100644 --- a/arc/species/xyz_to_smiles.py +++ b/arc/species/xyz_to_smiles.py @@ -497,7 +497,7 @@ def ac2bo(atom_connectivity: np.ndarray, # The valence cannot be smaller than the number of neighbours. possible_valence = [x for x in atomic_valence[atomic_num] if x >= valence] if not possible_valence: - logger.warning(f'Valence of atom {i} is {valence}, which bigger than the allowed max ' + logger.warning(f'Valence of atom {atoms[i]} with index {i} is {valence}, which is bigger than the allowed maximum ' f'{max(atomic_valence[atomic_num])}. Stopping') return None, None valences_list_of_lists.append(possible_valence) From d68720ff801c528149049abb164f959f465e0173 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Tue, 14 Nov 2023 22:51:50 +0000 Subject: [PATCH 22/31] Update ARC Environment Added in rapidfuxx --- environment.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.yml b/environment.yml index 269423b638..c0beecd246 100644 --- a/environment.yml +++ b/environment.yml @@ -59,3 +59,4 @@ dependencies: - pytables - anaconda::pytest - conda-forge::pytest-cov + - conda-forge::rapidfuzz From abb4d7f0467dade2efd745e09775e1a60a51aeb4 Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 15 Nov 2023 01:05:26 +0200 Subject: [PATCH 23/31] Updated CI wont use arc cache if env file updated --- .github/workflows/cont_int.yml | 37 +++++++++++++++++----------------- 1 file changed, 19 insertions(+), 18 deletions(-) diff --git a/.github/workflows/cont_int.yml b/.github/workflows/cont_int.yml index 20d57c6f82..40d34e9963 100644 --- a/.github/workflows/cont_int.yml +++ b/.github/workflows/cont_int.yml @@ -21,7 +21,7 @@ jobs: steps: - name: Checkout ARC - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 - name: Clean Ubuntu Image uses: kfir4444/free-disk-space@main @@ -36,7 +36,7 @@ jobs: - name: Cache RMG-Py id: cache-rmg-py - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: RMG-Py key: ${{ runner.os }}-rmg-main @@ -45,7 +45,7 @@ jobs: - name: Checkout RMG-py if: steps.cache-rmg-py.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/RMG-Py path: RMG-Py @@ -54,7 +54,7 @@ jobs: - name: Cache RMG-database id: cache-rmg-db - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: RMG-database key: ${{ runner.os }}-rmgdb-main @@ -62,7 +62,7 @@ jobs: ${{ runner.os }}-rmgdb- - name: Checkout RMG-database if: steps.cache-rmg-db.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/RMG-database path: RMG-database @@ -71,7 +71,7 @@ jobs: - name: Cache AutoTST id: cache-autotst - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: AutoTST key: ${{ runner.os }}-autotst-main @@ -79,7 +79,7 @@ jobs: ${{ runner.os }}-autotst- - name: Checkout AutoTST if: steps.cache-autotst.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/AutoTST path: AutoTST @@ -88,7 +88,7 @@ jobs: - name: Cache TS-GCN id: cache-tsgcn - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: TS-GCN key: ${{ runner.os }}-tsgcn-main @@ -96,7 +96,7 @@ jobs: ${{ runner.os }}-tsgcn- - name: Checkout TS-GCN if: steps.cache-tsgcn.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: ReactionMechanismGenerator/TS-GCN path: TS-GCN @@ -105,7 +105,7 @@ jobs: - name: Cache KinBot id: cache-kinbot - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: KinBot key: ${{ runner.os }}-kinbot-2.0.6 @@ -114,7 +114,7 @@ jobs: - name: Checkout Kinbot 2.0.6 if: steps.cache-kinbot.outputs.cache-hit != 'true' - uses: actions/checkout@v3 + uses: actions/checkout@v4.1.1 with: repository: zadorlab/KinBot path: KinBot @@ -122,7 +122,7 @@ jobs: fetch-depth: 1 - name: Cache Packages - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 env: CACHE_NUMBER: 0 with: @@ -130,7 +130,7 @@ jobs: key: ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('environment.yml') }} - name: Setup ARC Env - uses: conda-incubator/setup-miniconda@v2 + uses: conda-incubator/setup-miniconda@v2.2.0 with: miniforge-variant: Mambaforge miniforge-version: latest @@ -138,17 +138,18 @@ jobs: use-mamba: true - name: Cache ARC env - uses: actions/cache@v2 + uses: actions/cache@v3.3.2 with: path: ${{ env.CONDA }}/envs/arc_env - key: conda-${{ runner.os }}--${{ runner.arch }}-arcenv-${{ env.CACHE_NUMBER}} + key: conda-${{ runner.os }}--${{ runner.arch }}-arcenv-${{ env.CACHE_NUMBER}}-${{ hashFiles('environment.yml') }} env: - # Increase this value to reset cache if etc/example-environment.yml has not changed - CACHE_NUMBER: 0 + # Increase this value to reset cache if etc/example-environment.yml has not changed + CACHE_NUMBER: 0 id: cache-arc-env - name: Update environment run: mamba env update -n arc_env -f environment.yml if: steps.cache-arc-env.outputs.cache-hit != 'true' + - name: Install codecov run: mamba install -y -c conda-forge codecov @@ -239,7 +240,7 @@ jobs: run: sleep 10 - name: Code Coverage - uses: codecov/codecov-action@v3 + uses: codecov/codecov-action@v3.1.4 with: token: f259713a-7f1d-4e9c-b140-bb3bb371d3ef file: ./coverage.xml From 9e49d7f6430374316435404457f75afec1d066b4 Mon Sep 17 00:00:00 2001 From: Calvin Pieters Date: Wed, 15 Nov 2023 09:19:16 +0000 Subject: [PATCH 24/31] Removed: remove_remote_files This function will be required for later use when SSH is updated. For the time being, better to remove. It also causes an error in xTBAdapater (has no attribute remove_remote_files) --- arc/scheduler.py | 1 - 1 file changed, 1 deletion(-) diff --git a/arc/scheduler.py b/arc/scheduler.py index 8f4f7eb7e9..ff7d56089a 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -1022,7 +1022,6 @@ def end_job(self, job: 'JobAdapter', for rotors_dict in self.species_dict[label].rotors_dict.values(): if rotors_dict['pivots'] in [job.pivots, job.pivots[0]]: rotors_dict['scan_path'] = job.local_path_to_output_file - job.remove_remote_files() self.save_restart_dict() return True From a4a3189a1aaa681936d67b411f090482e333be9c Mon Sep 17 00:00:00 2001 From: Calvin Date: Thu, 16 Nov 2023 06:29:43 +0200 Subject: [PATCH 25/31] Update spelling --- arc/job/trsh.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 5238ef5cdd..47b1f3c994 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -1116,12 +1116,12 @@ def trsh_ess_job(label: str, # Convert submit memory to MWords ## 1 MWord = 7.45e-3 GB ## 1 GB = 134.2 MWords - sumbit_mem_mwords = int(np.ceil(memory_gb / 7.45e-3)) + submit_mem_mwords = int(np.ceil(memory_gb / 7.45e-3)) ## But, Molpro is actually requesting more memory per core, therefore - sumbit_mem_mwords_per_cpu = int(np.ceil(sumbit_mem_mwords / cpu_cores)) + submit_mem_mwords_per_cpu = int(np.ceil(submit_mem_mwords / cpu_cores)) ## Check if submit memory is enough - if sumbit_mem_mwords_per_cpu < add_mem: + if submit_mem_mwords_per_cpu < add_mem: # Convert back to GB and also multiply by the number of cores memory = add_mem * 7.45e-3 * cpu_cores ## However, this might be too much memory for the server, therefore, we need to reduce the number of cores From fd6bee14d014b6b20265b97783af74e592860e3d Mon Sep 17 00:00:00 2001 From: Calvin Date: Sun, 26 Nov 2023 15:04:00 +0200 Subject: [PATCH 26/31] Molpro Mem/CPU Change Tests Molpro Memory Set Update Will now limit the memory of Molpro to what is req. by Molpro if the CPU is set 1 core. --- arc/job/adapters/molpro.py | 48 +++++++++++++++++---------------- arc/job/adapters/molpro_test.py | 33 +++++++++++++++++++++++ 2 files changed, 58 insertions(+), 23 deletions(-) diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index 08e27a13bd..dcb7816a89 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -325,19 +325,19 @@ def set_additional_file_paths(self) -> None: def set_input_file_memory(self) -> None: """ Set the input_file_memory attribute. + + Molpro's memory is per cpu core and in MW (mega word; 1000 MW = 7.45 GB on a 64-bit machine) + The conversion from mW to GB was done using this (https://deviceanalytics.com/words-to-bytes-converter/) + specifying a 64-bit architecture. + See also: + https://www.molpro.net/pipermail/molpro-user/2010-April/003723.html + In the link, they describe the conversion of 100,000,000 Words (100Mword) is equivalent to + 800,000,000 bytes (800 mb). + Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] + The division by 1E6 is for converting into MWords """ - # Molpro's memory is per cpu core and in MW (mega word; 1000 MW = 7.45 GB on a 64-bit machine) - # The conversion from mW to GB was done using this (https://deviceanalytics.com/words-to-bytes-converter/) - # specifying a 64-bit architecture. - # - # See also: - # https://www.molpro.net/pipermail/molpro-user/2010-April/003723.html - # In the link, they describe the conversion of 100,000,000 Words (100Mword) is equivalent to - # 800,000,000 bytes (800 mb). - # Formula - (100,000,000 [Words]/( 800,000,000 [Bytes] / (job mem in gb * 1000,000,000 [Bytes])))/ 1000,000 [Words -> MegaWords] - # The division by 1E6 is for converting into MWords - # Due to Zeus's configuration, there is only 1 nproc so the memory should not be divided by cpu_cores. - self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) if 'zeus' not in socket.gethostname() else math.ceil(self.job_memory_gb / (7.45e-3)) + + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) # We need to check if ess_trsh_methods=['cpu'] and ess_trsh_methods=['molpro_memory:] exists # If it does, we need to reduce the cpu_cores if self.ess_trsh_methods is not None: @@ -352,21 +352,23 @@ def set_input_file_memory(self) -> None: if memory_values: min_memory_value = min(memory_values) - required_cores = math.floor(max_memory / (min_memory_value * 7.45e-3)) + available_cores = math.floor(max_memory / (min_memory_value * 7.45e-3)) if self.core_change is None: - self.core_change = required_cores - elif self.core_change == required_cores: + self.core_change = available_cores + elif self.core_change == available_cores: # We have already done this # Reduce the cores by 1 - required_cores -= 1 - if required_cores < current_cpu_cores: - self.cpu_cores = required_cores + available_cores -= 1 + if available_cores < current_cpu_cores: + self.cpu_cores = available_cores logger.info(f'Changing the number of cpu_cores from {current_cpu_cores} to {self.cpu_cores}') - self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) if 'zeus' not in socket.gethostname() else math.ceil(self.job_memory_gb / (7.45e-3)) - - - - + # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core) + # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory. + # We will therefore, limit the MW to 4300 MW + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) + if self.cpu_cores == 1 and self.input_file_memory > min_memory_value: + self.input_file_memory = min_memory_value + logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro') def execute_incore(self): """ diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index 5690af8011..835566fe2f 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -43,6 +43,26 @@ def setUpClass(cls): species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], testing=True, ) + cls.job_3 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 2800 '], + job_memory_gb=64, + ) + cls.job_4 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 4300 '], + job_memory_gb=64, + ) def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" @@ -52,6 +72,19 @@ def test_set_cpu_and_mem(self): self.job_1.set_cpu_and_mem() self.assertEqual(self.job_1.cpu_cores, 48) + def test_memory_change(self): + """Test changing the memory + + 1. Test that the required memory is set correctly and that the number of CPUs changes accordingly + 2. Test that the required memory requires 1 CPU and will therefore not attempt to the total memory + """ + self.assertEqual(self.job_3.input_file_memory, 2864) + self.assertEqual(self.job_3.cpu_cores, 3) + + self.assertEqual(self.job_4.input_file_memory, 4300) + self.assertEqual(self.job_4.cpu_cores, 1) + + def test_set_input_file_memory(self): """Test setting the input_file_memory argument""" self.job_1.input_file_memory = None From dc366c66bcc95fe69c49c478485e36fa09015401 Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 27 Nov 2023 14:57:10 +0200 Subject: [PATCH 27/31] deduce software - irc If user has both software available for IRC, it will use go with preferred order level tests update --- arc/level.py | 9 +++++++-- arc/level_test.py | 33 ++++++++++++++++++++++++++++++++- 2 files changed, 39 insertions(+), 3 deletions(-) diff --git a/arc/level.py b/arc/level.py index c60481b6d7..83b78c9efb 100644 --- a/arc/level.py +++ b/arc/level.py @@ -505,10 +505,15 @@ def deduce_software(self, f'levels_ess is:\n{levels_ess}') self.software = 'gaussian' - # QChem & Gaussian for IRC jobs if job_type == 'irc': - if 'qchem' in supported_ess: + preferred_ess_order_for_irc = ['gaussian', 'qchem'] + + if 'qchem' in supported_ess and 'gaussian' in supported_ess: + # Use preferred order if both are available + relevant_software = get_ordered_intersection_of_two_lists(preferred_ess_order_for_irc, supported_ess) + self.software = relevant_software[0] + elif 'qchem' in supported_ess: self.software = 'qchem' elif 'gaussian' in supported_ess: self.software = 'gaussian' diff --git a/arc/level_test.py b/arc/level_test.py index 4f6fd0d03d..3b48326476 100644 --- a/arc/level_test.py +++ b/arc/level_test.py @@ -7,6 +7,7 @@ import os import unittest +from unittest.mock import patch from arkane.modelchem import LevelOfTheory @@ -45,7 +46,7 @@ def test_deduce_software(self): self.assertEqual(Level(method='B3LYP', basis='6-311g+(d,f)').software, 'gaussian') level_3 = Level(method='B3LYP', basis='6-311g+(d,f)') level_3.deduce_software(job_type='irc') - self.assertEqual(level_3.software, 'qchem') + self.assertEqual(level_3.software, 'gaussian') self.assertEqual(Level(method='DLPNO-CCSD(T)', basis='def2-tzvp').software, 'orca') self.assertEqual(Level(method='PM6').software, 'gaussian') self.assertEqual(Level(method='HF').software, 'gaussian') @@ -61,6 +62,36 @@ def test_deduce_software(self): self.assertEqual(Level(method='new', basis='new', args={'keywords': {'general': 'iop(99/33=1)'}}).software, 'gaussian') + @patch('arc.level.supported_ess', new=['qchem', 'gaussian']) + def test_deduce_software_irc_with_both(self): + """Test deducing software for IRC job when both qchem and gaussian are supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'gaussian') # gaussian is also available + + @patch('arc.level.supported_ess', new=['qchem']) + def test_deduce_software_irc_with_only_gaussian(self): + """Test deducing software for IRC job when only gaussian is supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'qchem') # Only qchem is available + + @patch('arc.level.supported_ess', new=[]) + def test_deduce_software_value_errors(self): + """Test various ValueError scenarios in deduce_software.""" + test_cases = [ + ('onedmin', None, 'onedmin'), + ('orbitals', None, 'qchem'), + ('composite', 'B3LYP', 'gaussian'), + ('irc', None, 'qchem or gaussian') + ] + + for job_type, method, missing_software in test_cases: + with self.subTest(job_type=job_type, method=method, missing_software=missing_software): + level = Level(method=method or 'B3LYP', basis='6-311g+(d,f)' if not method else None) + with self.assertRaises(ValueError): + level.deduce_software(job_type=job_type) + def test_lower(self): """Test the Level.lower() method""" level = Level(method='B3LYP', From 2f581fd768841e536abbed24fc2bc782ad61664a Mon Sep 17 00:00:00 2001 From: Calvin Date: Mon, 27 Nov 2023 18:53:44 +0200 Subject: [PATCH 28/31] molpro test updates Fixed local var min_mem_value Update core reduction logic test for MP --- arc/job/adapters/molpro.py | 14 +++++++------- arc/job/adapters/molpro_test.py | 21 ++++++++++++++++++++- 2 files changed, 27 insertions(+), 8 deletions(-) diff --git a/arc/job/adapters/molpro.py b/arc/job/adapters/molpro.py index dcb7816a89..96ba768fb4 100644 --- a/arc/job/adapters/molpro.py +++ b/arc/job/adapters/molpro.py @@ -362,13 +362,13 @@ def set_input_file_memory(self) -> None: if available_cores < current_cpu_cores: self.cpu_cores = available_cores logger.info(f'Changing the number of cpu_cores from {current_cpu_cores} to {self.cpu_cores}') - # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core) - # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory. - # We will therefore, limit the MW to 4300 MW - self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) - if self.cpu_cores == 1 and self.input_file_memory > min_memory_value: - self.input_file_memory = min_memory_value - logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro') + # Situation may occur when the required memory per process by Molpro is only enough for 1 cpu core for us to use (for example, 4300 MW -> 32.04GB and if we have 64GB, we can only use 1 cpu core) + # And this means that for 1 CPU, we may end up using all 64GB of memory which approximates to 8600 MW. We need to take precaution here and not use all the memory. + # We will therefore, limit the MW to 4300 MW + self.input_file_memory = math.ceil(self.job_memory_gb / (7.45e-3 * self.cpu_cores)) + if self.cpu_cores == 1 and self.input_file_memory > min_memory_value: + self.input_file_memory = min_memory_value + logger.info(f'Changing the input_file_memory from {self.input_file_memory} to {min_memory_value} as the number of cpu_cores will be restricted to 1 due to the memory requirements of Molpro') def execute_incore(self): """ diff --git a/arc/job/adapters/molpro_test.py b/arc/job/adapters/molpro_test.py index 835566fe2f..18b60d65d2 100644 --- a/arc/job/adapters/molpro_test.py +++ b/arc/job/adapters/molpro_test.py @@ -64,6 +64,17 @@ def setUpClass(cls): job_memory_gb=64, ) + cls.job_5 = MolproAdapter(execution_type='queue', + job_type='opt', + level=Level(method='CCSD(T)', basis='cc-pVQZ'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_MolproAdapter_2'), + species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + testing=True, + ess_trsh_methods=['memory','cpu', 'molpro_memory: 2800 '], + job_memory_gb=64, + ) + def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" self.job_1.cpu_cores = 48 @@ -84,7 +95,6 @@ def test_memory_change(self): self.assertEqual(self.job_4.input_file_memory, 4300) self.assertEqual(self.job_4.cpu_cores, 1) - def test_set_input_file_memory(self): """Test setting the input_file_memory argument""" self.job_1.input_file_memory = None @@ -161,6 +171,15 @@ def test_write_input_file(self): """ self.assertEqual(content_2, job_2_expected_input_file) + def test_core_reduction_logic(self): + """Test the core reduction logic""" + + # Job 5 again to trigger the condition of the core reduction logic + # Job 5 technically would be 3 CPUs prior to the reactive setting the input file memory. + self.job_5.set_input_file_memory() + self.assertEqual(self.job_5.input_file_memory, 4296) + self.assertEqual(self.job_5.cpu_cores, 2) + def test_set_files(self): """Test setting files""" job_1_files_to_upload = [{'file_name': 'submit.sub', From bc3dc8286fde5822f8eaee521aa94e385b2c9681 Mon Sep 17 00:00:00 2001 From: Calvin Date: Wed, 29 Nov 2023 10:08:53 +0200 Subject: [PATCH 29/31] Updates --- arc/job/adapters/qchem.py | 151 +- arc/level_test.py | 9 +- arc/parser.py | 2 +- arc/parser_test.py | 23 + arc/testing/normal_mode/HO2/qchem-freq.out | 1720 + arc/testing/rotor_scans/qchem-pes.out | 58936 +++++++++++++++++++ 6 files changed, 60761 insertions(+), 80 deletions(-) create mode 100644 arc/testing/normal_mode/HO2/qchem-freq.out create mode 100644 arc/testing/rotor_scans/qchem-pes.out diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index e362dfc06f..9b5386ee5b 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -387,85 +387,80 @@ def write_input_file(self) -> None: with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: f.write(Template(input_template).render(**input_dict)) def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, int, int): - """ - Generates the angles for a Q-Chem scan. The scan is split into two parts, one from start_angle to 180, and one from -180 to end_angle. - - Parameters - ---------- - start_angle : int - The starting angle for the scan - step : int - The step size for the scan - - Returns - ------- - scan1_start : int - The starting angle for the first part of the scan - scan1_end : int - The ending angle for the first part of the scan - scan2_start : int - The starting angle for the second part of the scan - scan2_end : int - The ending angle for the second part of the scan - """ - - # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range - if start_angle > 180: - start_angle = start_angle - 360 - - - # This sets the end angle but does not take into account the limit of -180 to 180 - end_angle = start_angle - step - - # This function wraps the scan2_start within the range of -180 to 180 - wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 - - # This function converts the angles to be within the range of -180 to 180 - convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) - - # This converts the angles to be within the range of -180 to 180 - start_angle = convert_angle(start_angle) - end_angle = convert_angle(end_angle) + """Generates angles for a Q-Chem dihedral scan, split into two segments. + + This function computes the angles for a Q-Chem dihedral scan. The scan is + divided into two parts: one spanning from the start_angle to 180 degrees, + and the other from -180 degrees to the calculated end_angle based on the + step size. + + Args: + start_angle (int): The initial angle for the scan. + step (int): The incremental step size for the scan. + + Returns: + tuple of int: A tuple containing the start and end angles for both + scan segments. It includes scan1_start, scan1_end, + scan2_start, and scan2_end. + """ + + # First, we need to check that the start_angle is within the range of -180 to 180, and if not, convert it to be within that range + if start_angle > 180: + start_angle = start_angle - 360 + + + # This sets the end angle but does not take into account the limit of -180 to 180 + end_angle = start_angle - step + + # This function wraps the scan2_start within the range of -180 to 180 + wrap_within_range = lambda number, addition: (number + addition) % 360 - 360 if (number + addition) % 360 > 180 else (number + addition) % 360 + + # This function converts the angles to be within the range of -180 to 180 + convert_angle = lambda angle: angle % 360 if angle >= 0 else ( angle % 360 if angle <= -180 else (angle % 360) - 360) + + # This converts the angles to be within the range of -180 to 180 + start_angle = convert_angle(start_angle) + end_angle = convert_angle(end_angle) + + if start_angle == 0 and end_angle == 0: + scan1_start = start_angle + scan1_end = 180 + scan2_start = -180 + scan2_end = end_angle + elif start_angle == 180: + # This is a special case because the scan will be from 180 to 180 + # This is not allowed in Q-Chem so we split it into two scans + # Arguably this could be done in one scan but it is easier to do it this way + # We will need to find the starting angle that when added by the step size will be 180 + target_sum = 180 + quotient = target_sum // step + starting_number = target_sum - (quotient * step) + scan1_start = starting_number + scan1_end = 180 + scan2_start = -180 + scan2_end = scan1_start - step + elif start_angle <= end_angle: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = convert_angle(scan1_end) + scan2_end = end_angle + elif (start_angle + step) > 180: + # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size + scan1_end = start_angle + scan1_start = wrap_within_range(scan1_end, step) + scan2_start = 0 + scan2_end = 0 + else: + scan1_start = start_angle + scan1_end = start_angle + (step * ((180 - start_angle)//step)) + scan2_start = wrap_within_range(scan1_end, step) + scan2_end = end_angle - if start_angle == 0 and end_angle == 0: - scan1_start = start_angle - scan1_end = 180 - scan2_start = -180 - scan2_end = end_angle - elif start_angle == 180: - # This is a special case because the scan will be from 180 to 180 - # This is not allowed in Q-Chem so we split it into two scans - # Arguably this could be done in one scan but it is easier to do it this way - # We will need to find the starting angle that when added by the step size will be 180 - target_sum = 180 - quotient = target_sum // step - starting_number = target_sum - (quotient * step) - scan1_start = starting_number - scan1_end = 180 - scan2_start = -180 - scan2_end = scan1_start - step - elif start_angle <= end_angle: - scan1_start = start_angle - scan1_end = start_angle + (step * ((180 - start_angle)//step)) - scan2_start = convert_angle(scan1_end) - scan2_end = end_angle - elif (start_angle + step) > 180: - # This is a special case because the scan will be from, for example, 178 to 178 for the first scan. Therefore, we should make it a single scan from end angle, 178, step size - scan1_end = start_angle - scan1_start = wrap_within_range(scan1_end, step) - scan2_start = 0 - scan2_end = 0 - else: - scan1_start = start_angle - scan1_end = start_angle + (step * ((180 - start_angle)//step)) - scan2_start = wrap_within_range(scan1_end, step) - scan2_end = end_angle - - if scan2_start == scan2_end: - scan2_start = 0 - scan2_end = 0 - - return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) + if scan2_start == scan2_end: + scan2_start = 0 + scan2_end = 0 + + return int(scan1_start), int(scan1_end), int(scan2_start), int(scan2_end) def generate_scan_angles(self, req_angle: int, step: int) -> (int, int): diff --git a/arc/level_test.py b/arc/level_test.py index 3b48326476..312ebcc16c 100644 --- a/arc/level_test.py +++ b/arc/level_test.py @@ -70,11 +70,18 @@ def test_deduce_software_irc_with_both(self): self.assertEqual(level.software, 'gaussian') # gaussian is also available @patch('arc.level.supported_ess', new=['qchem']) - def test_deduce_software_irc_with_only_gaussian(self): + def test_deduce_software_irc_with_only_qchem(self): """Test deducing software for IRC job when only gaussian is supported.""" level = Level(method='B3LYP', basis='6-311g+(d,f)') level.deduce_software(job_type='irc') self.assertEqual(level.software, 'qchem') # Only qchem is available + + @patch('arc.level.supported_ess', new=['gaussian']) + def test_deduce_software_irc_with_only_gaussian(self): + """Test deducing software for IRC job when only qchem is supported.""" + level = Level(method='B3LYP', basis='6-311g+(d,f)') + level.deduce_software(job_type='irc') + self.assertEqual(level.software, 'gaussian') @patch('arc.level.supported_ess', new=[]) def test_deduce_software_value_errors(self): diff --git a/arc/parser.py b/arc/parser.py index cb84cd72e3..06c6b98507 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -149,7 +149,7 @@ def parse_frequencies(path: str, def parse_normal_mode_displacement(path: str, software: Optional[str] = None, - raise_error: bool = False, # TODO: Why is this true? What is it supposed to do? + raise_error: bool = False, ) -> Tuple[np.ndarray, np.ndarray]: """ Parse frequencies and normal mode displacement. diff --git a/arc/parser_test.py b/arc/parser_test.py index e94217609f..7dc7db1658 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -244,6 +244,23 @@ def test_parse_normal_mode_displacement(self): [-0.16184923713199378, -0.3376354950974596, 0.787886990928027]], np.float64) np.testing.assert_almost_equal(normal_modes_disp[0], expected_normal_modes_disp_4_0) + # QChem + path = os.path.join(ARC_PATH, 'arc', 'testing', 'normal_mode', 'HO2', 'qchem-freq.out') + freqs, normal_modes_disp = parser.parse_normal_mode_displacement(path=path, software='qchem', raise_error=False) + print(freqs) + expected_freqs = np.array([1164.75, 1431.41, 3582.24], np.float64) + np.testing.assert_allclose(freqs, expected_freqs, rtol=1e-5, atol=1e-8) + expected_normal_modes_disp_3 = np.array([[[-0.584, 0.091, -0. ], + [ 0.612, -0.107, 0. ], + [-0.448, 0.253, 0. ]], + [[-0.065, -0.039, -0. ], + [ 0.005, 0.057, 0. ], + [ 0.951, -0.294, -0. ]], + [[-0.001, 0.001, 0. ], + [-0.021, -0.06 , -0. ], + [ 0.348, 0.935, 0. ]]]) + np.testing.assert_allclose(normal_modes_disp, expected_normal_modes_disp_3, rtol=1e-5, atol=1e-8) + def test_parse_xyz_from_file(self): """Test parsing xyz from a file""" path1 = os.path.join(ARC_PATH, 'arc', 'testing', 'xyz', 'CH3C(O)O.gjf') @@ -428,6 +445,12 @@ def test_parse_1d_scan_coords(self): 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + path_5 = os.path.join(ARC_PATH, 'arc', 'testing', 'rotor_scans', 'qchem-pes.out') + traj_5 = parser.parse_1d_scan_coords(path_5) + self.assertEqual(len(traj_5), 25) + self.assertEqual(traj_5[0]['symbols'], ('C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H')) + self.assertEqual(traj_5[0]['coords'][13], (-2.1002861161, 0.7502495424, -0.8796160845)) + def test_parse_t1(self): """Test T1 diagnostic parsing""" path = os.path.join(ARC_PATH, 'arc', 'testing', 'sp', 'mehylamine_CCSD(T).out') diff --git a/arc/testing/normal_mode/HO2/qchem-freq.out b/arc/testing/normal_mode/HO2/qchem-freq.out new file mode 100644 index 0000000000..11dbe6ec4d --- /dev/null +++ b/arc/testing/normal_mode/HO2/qchem-freq.out @@ -0,0 +1,1720 @@ + +Running Job 1 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.0 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.0 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:09 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule + +0 2 +O 0.99430700 -0.17969800 0.00000000 +O -0.15947400 0.43943500 0.00000000 +H -0.83483300 -0.25973700 0.00000000 + +$end + +$rem +JOBTYPE OPT +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +GEOM_OPT_TOL_GRADIENT 1 +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 -0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + ----------------------------------------------------------------------- + STARTING GEOMETRY OPTIMIZER USING LIBOPT3 + by Peter F. McLaughlin, Yu Zhang, Evgeny Epifanovsky + ----------------------------------------------------------------------- + + Initial Energy and Gradient Calculation + -- Checking Topology for Ill-Behaving Coordinates -- + + ------------------------------------------- + Coordinate | Removed | Additions + ------------------------------------------- + Bonds 0 0 + Angles 0 0 + Torsions 0 0 + Co-Linear Type5s 0 0 + Co-Linear Type6s 0 0 + ------------------------------------------- + Done Checking Topology + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7103679669 -0.0276214016 0.0000000000 + 2 O -0.5901834709 0.1243727603 0.0000000000 + 3 H -0.9614759683 -0.7740108693 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.53191982 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.309403 + H ( 3) 1.830890 0.972086 + + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 9.47E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000003 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0280 kcal/mol + Empirical dispersion = -0.000044671 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0813747980 3.40e-02 + 2 -150.9119704252 3.99e-03 + 3 -150.8976474874 5.70e-03 + 4 -150.9322707728 1.82e-03 + 5 -150.9357478137 5.50e-04 + 6 -150.9360790928 1.69e-04 + 7 -150.9361279786 4.26e-05 + 8 -150.9361327152 1.16e-05 + 9 -150.9361330043 1.52e-06 + 10 -150.9361330136 4.76e-07 + 11 -150.9361330144 1.17e-07 + 12 -150.9361330145 3.27e-08 + 13 -150.9361330145 4.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.47s wall 1.00s + = 0.753905309 + SCF energy in the final basis set = -150.9361330145 + Total energy in the final basis set = -150.9361330145 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.241 -1.227 -0.888 -0.582 -0.514 -0.499 -0.313 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.309 + 7 A' + -- Virtual -- + -0.027 0.040 0.083 0.104 0.128 0.151 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.168 0.222 0.270 0.326 0.352 0.462 0.661 0.761 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.824 0.867 0.908 0.965 1.016 1.019 1.042 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.070 1.113 1.160 1.324 1.438 1.460 1.791 1.945 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.053 2.119 2.400 2.885 2.886 3.037 3.139 3.160 + 30 A' 31 A' 32 A' 13 A" 33 A' 34 A' 14 A" 35 A' + 3.223 3.300 3.462 3.473 3.697 3.878 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.221 -1.200 -0.846 -0.567 -0.483 -0.435 -0.289 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.132 -0.025 0.047 0.084 0.111 0.130 0.154 0.166 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.179 0.223 0.272 0.330 0.353 0.464 0.662 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.779 0.840 0.870 0.912 0.980 1.030 1.056 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.078 1.084 1.123 1.170 1.330 1.462 1.466 1.793 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.947 2.059 2.130 2.403 2.907 2.917 3.045 3.186 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.212 3.254 3.320 3.475 3.518 3.716 3.892 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176544 0.735942 + 2 O 0.009337 0.284032 + 3 H 0.167207 -0.019974 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6546 Y -1.4934 Z -0.0000 + Tot 2.2289 + Quadrupole Moments (Debye-Ang) + XX -10.6962 XY 1.6945 YY -10.5708 + XZ 0.0000 YZ 0.0000 ZZ -11.1551 + Octopole Moments (Debye-Ang^2) + XXX -2.3840 XXY -1.8491 XYY -1.8631 + YYY -1.4000 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0118 YZZ -0.1809 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -36.6225 XXXY 1.8800 XXYY -8.2219 + XYYY 1.7184 YYYY -11.0574 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.2027 XYZZ 0.2396 YYZZ -3.5036 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0249 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0162694 0.0128552 0.0034141 + 2 0.0013410 -0.0078236 0.0064826 + 3 -0.0000000 -0.0000000 0.0000000 + Max gradient component = 1.627E-02 + RMS gradient = 7.793E-03 + Gradient time: CPU 0.32 s wall 0.35 s + + ***************************************************** + Starting BFGS Algorithm + ***************************************************** + LIBOPT3 RUN PARAMETERS + + Geometry Optimization Coordinates : + Delocalized Natural Internal Coordinates + + Step Length Selection Method : + Eigenvector Following Algorithm + + Step Length Limiter : + Root-Mean-Square of Gradient + + Convergence Criteria : + Max Gradient Component 1.00000000e-06 + Max Displacement Component 1.20000000e-03 + Absolute Energy Difference 1.00000000e-06 + + Initial Hessian : + Approximate Hessian - Simple Internal Coordinate Scaled + + Type of Verification : + Verify with final updated Hessian + ***************************************************** + + OPTIMIZATION CYCLE: 1 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20000000 0.50000000 0.50000000 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00064662 + Norm of Stepsize 0.03628454 + RMS of Stepsize 0.02094889 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1506394342e-02 maxdev: 2.5798142650e-02 + iter: 1 rms: 2.3937350587e-05 maxdev: 4.5012459387e-05 + iter: 2 rms: 6.0618381501e-10 maxdev: 1.1006736424e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7240296565 -0.0239268349 -0.0000000000 + 2 O -0.5941853341 0.1255173940 0.0000000000 + 3 H -0.9711357946 -0.7788500696 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.13041638 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.326659 + H ( 3) 1.855666 0.979782 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3695691318e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0317 kcal/mol + Empirical dispersion = -0.000050453 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9362244282 3.89e-04 + 2 -150.9364360987 5.48e-05 + 3 -150.9364359932 6.87e-05 + 4 -150.9364403449 2.51e-05 + 5 -150.9364410353 9.43e-06 + 6 -150.9364411479 2.18e-06 + 7 -150.9364411595 8.13e-07 + 8 -150.9364411613 8.36e-08 + 9 -150.9364411613 2.49e-08 + 10 -150.9364411613 7.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.08s wall 1.00s + = 0.753975055 + SCF energy in the final basis set = -150.9364411613 + Total energy in the final basis set = -150.9364411613 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.283 -19.244 -1.216 -0.890 -0.579 -0.509 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.311 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.140 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.349 0.460 0.660 0.760 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.766 0.820 0.867 0.907 0.964 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.321 1.435 1.453 1.787 1.946 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.093 2.399 2.882 2.903 3.053 3.140 3.161 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.443 3.452 3.689 3.866 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.848 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.154 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.272 0.329 0.350 0.463 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.772 0.778 0.835 0.870 0.911 0.978 1.028 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.131 1.169 1.327 1.459 1.460 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.948 2.043 2.104 2.402 2.902 2.936 3.062 3.188 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.213 3.252 3.304 3.455 3.497 3.706 3.880 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166966 0.742034 + 2 O -0.007970 0.277645 + 3 H 0.174936 -0.019678 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6384 Y -1.5058 Z -0.0000 + Tot 2.2252 + Quadrupole Moments (Debye-Ang) + XX -10.6438 XY 1.7145 YY -10.5859 + XZ 0.0000 YZ -0.0000 ZZ -11.1901 + Octopole Moments (Debye-Ang^2) + XXX -2.5180 XXY -1.9062 XYY -1.9348 + YYY -1.4874 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0270 YZZ -0.2010 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3039 XXXY 1.9034 XXYY -8.3338 + XYYY 1.6985 YYYY -11.1146 XXXZ -0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3444 XYZZ 0.2237 YYZZ -3.5282 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -9.0865 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000783 0.0013838 -0.0014620 + 2 0.0010662 -0.0014992 0.0004330 + 3 -0.0000000 0.0000000 0.0000000 + Max gradient component = 1.499E-03 + RMS gradient = 9.208E-04 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 1 : + Energy is -150.9364411613 + Maximum Tolerance Converged? + Gradient 2.40246156e-03 1.00000000e-06 false + Displacement 2.32611209e-02 1.20000000e-03 false + Energy change 3.08146817e-04 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 2 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20322169 0.49738677 0.50961491 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00003603 + Norm of Stepsize 0.01319636 + RMS of Stepsize 0.00761892 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.6979026007e-03 maxdev: 9.1831025035e-03 + iter: 1 rms: 2.0558760936e-05 maxdev: 3.4828586640e-05 + iter: 2 rms: 9.4690718972e-11 maxdev: 1.7361994517e-10 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7217286956 -0.0270433106 -0.0000000000 + 2 O -0.5967623147 0.1287415723 0.0000000000 + 3 H -0.9662578531 -0.7789577724 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11966815 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327662 + H ( 3) 1.847884 0.980023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3711698146e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048602 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364319529 1.29e-04 + 2 -150.9364571008 2.68e-05 + 3 -150.9364546329 5.58e-05 + 4 -150.9364580853 4.45e-06 + 5 -150.9364581046 1.99e-06 + 6 -150.9364581096 3.33e-07 + 7 -150.9364581098 8.02e-08 + 8 -150.9364581098 2.81e-08 + 9 -150.9364581098 5.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.96s wall 2.00s + = 0.753978717 + SCF energy in the final basis set = -150.9364581098 + Total energy in the final basis set = -150.9364581098 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.216 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.269 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.121 1.159 1.320 1.435 1.456 1.786 1.933 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.037 2.097 2.396 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.447 3.450 3.682 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.788 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.043 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.459 3.495 3.700 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168182 0.742490 + 2 O -0.009099 0.277217 + 3 H 0.177281 -0.019707 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6305 Y -1.5042 Z 0.0000 + Tot 2.2184 + Quadrupole Moments (Debye-Ang) + XX -10.6627 XY 1.7057 YY -10.5802 + XZ 0.0000 YZ 0.0000 ZZ -11.1916 + Octopole Moments (Debye-Ang^2) + XXX -2.4168 XXY -1.8989 XYY -1.9087 + YYY -1.4864 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0041 YZZ -0.2025 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3186 XXXY 1.9311 XXYY -8.3368 + XYYY 1.7783 YYYY -11.1293 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3401 XYZZ 0.2482 YYZZ -3.5322 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0002542 0.0004073 -0.0001531 + 2 -0.0000761 0.0006429 -0.0005668 + 3 0.0000000 -0.0000000 0.0000000 + Max gradient component = 6.429E-04 + RMS gradient = 3.324E-04 + Gradient time: CPU 0.31 s wall 0.33 s + + Step 2 : + Energy is -150.9364581098 + Maximum Tolerance Converged? + Gradient 4.96148536e-04 1.00000000e-06 false + Displacement 1.02862432e-02 1.20000000e-03 false + Energy change 1.69484940e-05 1.00000000e-06 false + + + OPTIMIZATION CYCLE: 3 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.20991837 0.50165200 0.51857780 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000090 + Norm of Stepsize 0.00134863 + RMS of Stepsize 0.00077863 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 3.1815492080e-04 maxdev: 6.8446598095e-04 + iter: 1 rms: 5.7027117041e-08 maxdev: 1.3078473748e-07 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7218893773 -0.0269546199 -0.0000000000 + 2 O -0.5968779260 0.1283793759 0.0000000000 + 3 H -0.9663029236 -0.7786842666 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11798614 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327884 + H ( 3) 1.847996 0.979408 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3713941007e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048628 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364583502 1.35e-05 + 2 -150.9364585904 3.92e-06 + 3 -150.9364585470 7.42e-06 + 4 -150.9364586080 6.47e-07 + 5 -150.9364586084 1.56e-07 + 6 -150.9364586084 7.20e-08 + 7 -150.9364586085 2.22e-08 + 8 -150.9364586085 4.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.11s wall 1.00s + = 0.753978475 + SCF energy in the final basis set = -150.9364586085 + Total energy in the final basis set = -150.9364586085 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168075 0.742619 + 2 O -0.008584 0.277061 + 3 H 0.176660 -0.019680 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6301 Y -1.5042 Z -0.0000 + Tot 2.2181 + Quadrupole Moments (Debye-Ang) + XX -10.6611 XY 1.7061 YY -10.5808 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4187 XXY -1.8982 XYY -1.9091 + YYY -1.4827 XXZ 0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ -0.0044 YZZ -0.2015 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3231 XXXY 1.9314 XXYY -8.3374 + XYYY 1.7752 YYYY -11.1251 XXXZ 0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3411 XYZZ 0.2475 YYZZ -3.5312 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0886 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 -0.0000403 0.0000819 -0.0000417 + 2 -0.0000301 0.0000682 -0.0000381 + 3 0.0000000 -0.0000000 -0.0000000 + Max gradient component = 8.193E-05 + RMS gradient = 4.356E-05 + Gradient time: CPU 0.30 s wall 0.32 s + + Step 3 : + Energy is -150.9364586085 + Maximum Tolerance Converged? + Gradient 7.32847939e-05 1.00000000e-06 false + Displacement 1.00018462e-03 1.20000000e-03 true + Energy change 4.98661024e-07 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 4 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21282077 0.45102097 0.50691604 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000002 + Norm of Stepsize 0.00019132 + RMS of Stepsize 0.00011046 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 4.3621495022e-05 maxdev: 8.4191876927e-05 + iter: 1 rms: 1.5173369444e-09 maxdev: 2.6732567240e-09 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219074903 -0.0269654775 -0.0000000000 + 2 O -0.5969224778 0.1283564601 0.0000000000 + 3 H -0.9662764847 -0.7786504933 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11719978 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327945 + H ( 3) 1.847971 0.979328 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715346742e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586106 1.90e-06 + 2 -150.9364586154 7.46e-07 + 3 -150.9364586142 1.31e-06 + 4 -150.9364586161 1.10e-07 + 5 -150.9364586161 3.56e-08 + 6 -150.9364586161 1.45e-08 + 7 -150.9364586161 3.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.75s wall 0.00s + = 0.753978553 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008538 0.277027 + 3 H 0.176598 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ -0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4183 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0043 YZZ -0.2014 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3246 XXXY 1.9317 XXYY -8.3376 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000052 0.0000136 -0.0000188 + 2 -0.0000338 0.0000098 0.0000240 + 3 -0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.384E-05 + RMS gradient = 1.628E-05 + Gradient time: CPU 0.30 s wall 0.34 s + + Step 4 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 1.30464651e-06 1.00000000e-06 false + Displacement 1.80480826e-04 1.20000000e-03 true + Energy change 7.61880870e-09 1.00000000e-06 true + + + OPTIMIZATION CYCLE: 5 + + Scaling Magnitude of Eigenvalues + Minimum: -25.00000000 Maximum: 25.00000000 + 3 Hessian Eigenvalues to form next step + 0.21119522 0.45188766 0.50615056 + + + Minimum Search taking a RFO step + Searching for Lambda that minimizes along all modes + Value of Lambda -0.00000000 + Norm of Stepsize 0.00000497 + RMS of Stepsize 0.00000287 + + Performing Iterative Coordinate Back-Transformation + + Starting from Previous Position + + iter: 0 rms: 1.1374289509e-06 maxdev: 2.2598205355e-06 + iter: 1 rms: 1.5517970819e-12 maxdev: 3.2401637605e-12 Success! + + Finished Iterative Coordinate Back-Transformation + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 3.3715435050e-10 hartrees + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -150.9364586161 5.20e-08 + 2 -150.9364586161 9.78e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 0.23s wall 0.00s + = 0.753978560 + SCF energy in the final basis set = -150.9364586161 + Total energy in the final basis set = -150.9364586161 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168060 0.742649 + 2 O -0.008539 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6300 Y -1.5042 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6610 XY 1.7061 YY -10.5809 + XZ 0.0000 YZ 0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.4182 XXY -1.8981 XYY -1.9090 + YYY -1.4822 XXZ -0.0000 XYZ 0.0000 + YYZ -0.0000 XZZ -0.0042 YZZ -0.2014 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3247 XXXY 1.9317 XXYY -8.3377 + XYYY 1.7754 YYYY -11.1247 XXXZ -0.0000 + XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000 + XXZZ -8.3414 XYZZ 0.2476 YYZZ -3.5311 + XZZZ 0.0000 YZZZ 0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 + 1 0.0000068 0.0000121 -0.0000189 + 2 -0.0000342 0.0000108 0.0000234 + 3 0.0000000 0.0000000 -0.0000000 + Max gradient component = 3.416E-05 + RMS gradient = 1.626E-05 + Gradient time: CPU 0.29 s wall 0.31 s + + Step 5 : + Energy is -150.9364586161 + Maximum Tolerance Converged? + Gradient 4.71326717e-08 1.00000000e-06 true + Displacement 3.67222683e-06 1.20000000e-03 true + Energy change 3.60955710e-12 1.00000000e-06 true + + Optimization Converged in 5 cycles + + ***************************************************** + End of BFGS Algorithm + ***************************************************** + ---------------------------------- + Verification of Optimization + ---------------------------------- + + Eigenvalues of Hessian in Optimization Verification + 0.20515302 0.45319386 0.51886790 + + + Found a minimum + --------------------------------- + End of Verification + --------------------------------- + + Final energy is -150.936458616073 + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7219082827 -0.0269659487 -0.0000000000 + 2 O -0.5969236737 0.1283572902 0.0000000000 + 3 H -0.9662760813 -0.7786508521 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + +Z-matrix Print: +$molecule +0 2 +O +H 1 0.979329 +O 1 1.327947 2 105.440193 +$end + + ----------------------------------------------------------------------- + END OF GEOMETRY OPTIMIZER USING LIBOPT3 + ----------------------------------------------------------------------- + Total job time: 8.88s(wall), 7.72s(cpu) + Tue Nov 28 13:50:17 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 dft-d_freq.in +qchem dft-d_freq.in_43373.1 /gtmp/qchem43373/ 1 +/usr/local/qchem/exe/qcprog.exe_s dft-d_freq.in_43373.1 /gtmp/qchem43373/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 13:50:18 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem43373// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- + +$molecule +READ +$end + +$rem +JOBTYPE FREQ +EXCHANGE B3LYP +CORRELATION LYP +BASIS AUG-CC-PVDZ +EMPIRICAL_DISPERSION TRUE +$end + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O 0.7199954542 -0.0272423763 0.0000000000 + 2 O -0.5991856530 0.1250870179 -0.0000000000 + 3 H -0.9664784097 -0.7827571328 -0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group Cs NOp = 2 + Largest Abelian Subgroup Cs NOp = 2 + Nuclear Repulsion Energy = 32.11715635 hartrees + There are 9 alpha and 8 beta electrons + Requested basis set is aug-cc-pVDZ + There are 23 shells and 55 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + + Distance Matrix (Angstroms) + O ( 1) O ( 2) + O ( 2) 1.327947 + H ( 3) 1.847971 0.979329 + + A cutoff of 1.0D-12 yielded 276 shell pairs + There are 1604 function pairs ( 1854 Cartesian) + Smallest overlap matrix eigenvalue = 1.01E-03 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 17.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + Empirical dispersion using d=20.000000, s6=1.050000 + Empirical dispersion = -0.0305 kcal/mol + Empirical dispersion = -0.000048622 hartree + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -151.0479388126 3.29e-02 + 2 -150.9125722711 3.93e-03 + 3 -150.8965830212 5.79e-03 + 4 -150.9324176819 1.85e-03 + 5 -150.9360530335 5.58e-04 + 6 -150.9363989495 1.76e-04 + 7 -150.9364527905 4.60e-05 + 8 -150.9364585335 1.29e-05 + 9 -150.9364589047 1.65e-06 + 10 -150.9364589168 5.22e-07 + 11 -150.9364589178 1.15e-07 + 12 -150.9364589179 3.55e-08 + 13 -150.9364589179 6.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 1.37s wall 1.00s + = 0.753978570 + SCF energy in the final basis set = -150.9364589179 + Total energy in the final basis set = -150.9364589179 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Unrestricted + -- Occupied -- +-19.284 -19.244 -1.215 -0.889 -0.578 -0.508 -0.496 -0.317 + 1 A' 2 A' 3 A' 4 A' 5 A' 1 A" 6 A' 2 A" + -0.312 + 7 A' + -- Virtual -- + -0.028 0.034 0.083 0.104 0.127 0.139 0.154 0.167 + 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' 4 A" + 0.167 0.221 0.270 0.325 0.350 0.460 0.659 0.762 + 14 A' 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' 6 A" + 0.767 0.819 0.867 0.907 0.963 1.013 1.016 1.040 + 20 A' 7 A" 21 A' 22 A' 8 A" 9 A" 23 A' 10 A" + 1.063 1.122 1.159 1.320 1.435 1.456 1.786 1.934 + 24 A' 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" 29 A' + 2.038 2.097 2.397 2.883 2.905 3.053 3.140 3.162 + 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" 35 A' + 3.222 3.284 3.446 3.450 3.683 3.867 + 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + + Beta MOs, Unrestricted + -- Occupied -- +-19.275 -19.224 -1.188 -0.847 -0.563 -0.480 -0.430 -0.292 + 1 A' 2 A' 3 A' 4 A' 5 A' 6 A' 1 A" 7 A' + -- Virtual -- + -0.136 -0.026 0.042 0.084 0.111 0.129 0.153 0.154 + 2 A" 8 A' 9 A' 10 A' 3 A" 11 A' 12 A' 13 A' + 0.169 0.178 0.223 0.271 0.328 0.351 0.462 0.661 + 14 A' 4 A" 15 A' 5 A" 16 A' 17 A' 18 A' 19 A' + 0.773 0.780 0.834 0.870 0.911 0.977 1.027 1.053 + 6 A" 20 A' 7 A" 21 A' 22 A' 8 A" 23 A' 9 A" + 1.071 1.083 1.130 1.169 1.325 1.459 1.463 1.789 + 24 A' 10 A" 25 A' 26 A' 27 A' 11 A" 28 A' 12 A" + 1.936 2.044 2.108 2.400 2.903 2.937 3.062 3.189 + 29 A' 30 A' 31 A' 32 A' 33 A' 13 A" 34 A' 14 A" + 3.214 3.251 3.303 3.458 3.495 3.701 3.881 + 35 A' 15 A" 36 A' 37 A' 16 A" 38 A' 39 A' + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168061 0.742650 + 2 O -0.008538 0.277027 + 3 H 0.176599 -0.019676 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6265 Y -1.5079 Z -0.0000 + Tot 2.2180 + Quadrupole Moments (Debye-Ang) + XX -10.6623 XY 1.7120 YY -10.5674 + XZ 0.0000 YZ -0.0000 ZZ -11.1913 + Octopole Moments (Debye-Ang^2) + XXX -2.3422 XXY -1.8812 XYY -1.8999 + YYY -1.4345 XXZ -0.0000 XYZ -0.0000 + YYZ -0.0000 XZZ 0.0183 YZZ -0.1800 + ZZZ -0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -37.3234 XXXY 1.9195 XXYY -8.3222 + XYYY 1.7577 YYYY -11.0975 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -8.3425 XYZZ 0.2370 YYZZ -3.5293 + XZZZ 0.0000 YZZZ -0.0000 ZZZZ -9.0887 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 12 0.0699161 + 2 0 12 0.0134425 + 3 0 12 0.0024094 + 4 0 12 0.0002609 + 5 0 12 0.0000576 + 6 7 5 0.0000055 + 7 12 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -18.4377272 -0.8017602 0.0000000 + 2 -0.8017602 -11.0453975 -0.0000000 + 3 0.0000000 -0.0000000 -9.1108737 + Calculating analytic Hessian of the SCF energy + + Direct stationary perturbation theory relativistic correction: + + rels = 0.060308149378 + relv = -0.233252572842 + rel2e = 0.071117223408 + E_rel = -0.101827200056 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: 1164.75 1431.41 3582.24 + Force Cnst: 9.6144 1.3809 8.0811 + Red. Mass: 12.0283 1.1439 1.0688 + IR Active: YES YES YES + IR Intens: 26.732 40.286 23.475 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.584 0.091 -0.000 -0.065 -0.039 -0.000 -0.001 0.001 0.000 + O 0.612 -0.107 0.000 0.005 0.057 0.000 -0.021 -0.060 -0.000 + H -0.448 0.253 0.000 0.951 -0.294 -0.000 0.348 0.935 0.000 + TransDip -0.161 0.040 -0.000 0.194 -0.061 0.000 0.071 0.138 0.000 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 0 Imaginary Frequencies + Zero point vibrational energy: 8.832 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Molecular Mass: 32.997650 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 2.92519 53.53034 56.45553 + X 0.99851 -0.05461 -0.00000 + Y -0.05461 -0.99851 -0.00000 + Z 0.00000 -0.00000 1.00000 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 8.849 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 36.413 cal/mol.K + Rotational Entropy: 16.832 cal/mol.K + Vibrational Entropy: 0.064 cal/mol.K + + Total Enthalpy: 11.219 kcal/mol + Total Entropy: 53.309 cal/mol.K + + Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1 + QRRHO-Vib. Enthalpy: 8.849 kcal/mol + QRRHO-Vib. Entropy: 0.064 cal/mol.K + QRRHO-Total Enthalpy: 11.218 kcal/mol + QRRHO-Total Entropy: 53.309 cal/mol.K + Total job time: 9.22s(wall), 8.69s(cpu) + Tue Nov 28 13:50:27 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/rotor_scans/qchem-pes.out b/arc/testing/rotor_scans/qchem-pes.out new file mode 100644 index 0000000000..37ac7e653d --- /dev/null +++ b/arc/testing/rotor_scans/qchem-pes.out @@ -0,0 +1,58936 @@ + +Running Job 1 of 1 input.in +qchem input.in_1793645.0 /gtmp/qchem1793645/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1793645.0 /gtmp/qchem1793645/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Nov 28 23:39:50 2023 + + Host: +0 + + Scratch files written to /gtmp/qchem1793645// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 1 +C 1.934574 -0.128781 -0.000151 +C 0.556601 0.526657 0.000200 +C -0.556627 -0.526735 0.000173 +C -1.934557 0.128837 -0.000138 +H 2.720125 0.655980 -0.000236 +H 2.061880 -0.759501 -0.905731 +H 2.062283 -0.759765 0.905211 +H 0.464285 1.168064 -0.903444 +H 0.464481 1.167909 0.903924 +H -0.464539 -1.167976 0.903964 +H -0.464346 -1.168166 -0.903402 +H -2.062154 0.759848 0.905185 +H -2.720189 -0.655832 -0.000229 +H -2.061778 0.759577 -0.905748 +$end +$rem +JOBTYPE pes_scan +METHOD hf +UNRESTRICTED FALSE +BASIS sto-3g +IQMOL_FCHK FALSE +$end +$scan +tors 1 2 3 4 -180.0 180 15 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.38253114 hartrees + There are 17 alpha and 17 beta electrons + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + +A total of 1 constraints + + 1 + 1 3.0100000 + 2 1.0100000 + 3 2.0100000 + 4 3.0100000 + 5 4.0100000 + 6-180.0000000 + 7 180.0000000 + 8 15.0000000 + 9 0.0000000 + 10 0.0000000 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.525912 + C ( 3) 2.522786 1.532616 + C ( 4) 3.877698 2.522723 1.525931 + H ( 5) 1.110378 2.167386 3.483665 4.684436 + H ( 6) 1.110896 2.177333 2.780543 4.192941 1.804659 + H ( 7) 1.110914 2.177385 2.780663 4.193328 1.804695 1.810942 + H ( 8) 2.158586 1.111979 2.175116 2.765935 2.483310 2.503562 + H ( 9) 2.158687 1.111939 2.175143 2.766294 2.483446 3.088923 + H ( 10) 2.766422 2.175155 1.111984 2.158721 3.779746 3.134428 + H ( 11) 2.766044 2.175145 1.111934 2.158616 3.779428 2.559068 + H ( 12) 4.193224 2.780513 2.177373 1.110885 4.868343 4.753472 + H ( 13) 4.684507 3.483624 2.167410 1.110371 5.596237 4.868148 + H ( 14) 4.192865 2.780450 2.177331 1.110922 4.867985 4.394560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.088908 + H ( 9) 2.503777 1.807368 + H ( 10) 2.559583 3.096211 2.513849 + H ( 11) 3.133963 2.514026 3.096190 1.807366 + H ( 12) 4.395475 3.133795 2.559375 2.503773 3.088886 + H ( 13) 4.868538 3.779321 3.779636 2.483508 2.483352 1.804698 + H ( 14) 4.753509 2.558879 3.134267 3.088963 2.503595 1.810933 + H ( 13) + H ( 14) 1.804675 + + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.05E-01 + + Scale SEOQF with 1.000000e-01/1.000000e+00/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000046 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.2083436056 1.78e-01 + 2 -155.4347635527 1.11e-02 + 3 -155.4589152116 2.91e-03 + 4 -155.4604681593 4.04e-04 + 5 -155.4604977655 1.77e-05 + 6 -155.4604978316 3.15e-06 + 7 -155.4604978333 3.34e-07 + 8 -155.4604978334 5.14e-08 + 9 -155.4604978334 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.55s wall 0.00s + SCF energy in the final basis set = -155.4604978334 + Total energy in the final basis set = -155.4604978334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0387 -11.0324 -11.0324 -1.0288 -0.9377 -0.8133 -0.7460 + -0.6086 -0.5512 -0.5357 -0.5345 -0.4772 -0.4599 -0.4275 -0.4268 + -0.4085 + -- Virtual -- + 0.5953 0.5994 0.6551 0.6654 0.6696 0.7113 0.7178 0.7482 + 0.7526 0.7585 0.7774 0.7884 0.8186 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.159492 + 2 C -0.085909 + 3 C -0.085909 + 4 C -0.159493 + 5 H 0.050686 + 6 H 0.050491 + 7 H 0.050486 + 8 H 0.046862 + 9 H 0.046875 + 10 H 0.046863 + 11 H 0.046873 + 12 H 0.050494 + 13 H 0.050688 + 14 H 0.050485 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.7338 XY 0.2362 YY -26.8506 + XZ -0.0000 YZ 0.0001 ZZ -26.2984 + Octopole Moments (Debye-Ang^2) + XXX -0.0001 XXY -0.0001 XYY 0.0001 + YYY 0.0001 XXZ 0.0004 XYZ -0.0005 + YYZ 0.0001 XZZ 0.0001 YZZ -0.0000 + ZZZ -0.0001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -416.3781 XXXY 5.9431 XXYY -79.6099 + XYYY 0.6269 YYYY -79.8797 XXXZ -0.0001 + XXYZ 0.0001 XYYZ 0.0000 YYYZ 0.0003 + XXZZ -76.2892 XYZZ -1.7989 YYZZ -19.3544 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -50.1246 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0279047 0.0004414 -0.0004326 0.0278826 0.0115507 0.0002760 + 2 0.0069052 -0.0218321 0.0218258 -0.0069026 0.0172104 -0.0107573 + 3 -0.0000123 0.0000473 -0.0000428 0.0000381 -0.0000040 -0.0185400 + 7 8 9 10 11 12 + 1 0.0002849 0.0004447 0.0004439 -0.0004400 -0.0004489 -0.0002779 + 2 -0.0107725 0.0090462 0.0090343 -0.0090503 -0.0090338 0.0107639 + 3 0.0185472 -0.0184248 0.0183954 0.0184260 -0.0183921 0.0185267 + 13 14 + 1 -0.0115477 -0.0002724 + 2 -0.0172060 0.0107688 + 3 -0.0000073 -0.0185574 + Max gradient component = 2.790E-02 + RMS gradient = 1.290E-02 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9345741871 -0.1287810164 -0.0001508847 + 2 C 0.5566011329 0.5266568696 0.0002000706 + 3 C -0.5566267799 -0.5267352225 0.0001730471 + 4 C -1.9345568342 0.1288366634 -0.0001379976 + 5 H 2.7201251222 0.6559800486 -0.0002358684 + 6 H 2.0618802653 -0.7595010131 -0.9057308760 + 7 H 2.0622832134 -0.7597649986 0.9052111240 + 8 H 0.4642851057 1.1680638547 -0.9034439372 + 9 H 0.4644810539 1.1679088692 0.9039240628 + 10 H -0.4645387528 -1.1679762077 0.9039640548 + 11 H -0.4643457010 -1.1681662221 -0.9034019452 + 12 H -2.0621539124 0.7598476601 0.9051849937 + 13 H -2.7201887692 -0.6558324016 -0.0002290139 + 14 H -2.0617778604 0.7595766457 -0.9057480063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460497833 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -179.973 -180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078991 + 0.078992 0.083757 0.083760 0.084563 0.084563 0.101262 + 0.101268 0.119040 0.130300 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219917 0.219918 0.291832 + 0.298024 0.298042 0.323909 0.323914 0.323956 0.323961 + 0.325026 0.325034 0.325054 0.325065 0.325600 0.325608 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000010 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.01637124 + Step Taken. Stepsize is 0.237575 + + Maximum Tolerance Cnvgd? + Gradient 0.048101 0.000300 NO + Displacement 0.150563 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.368646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 129.90082144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.551785 + C ( 3) 2.588773 1.552029 + C ( 4) 3.976270 2.588763 1.551785 + H ( 5) 1.078911 2.188425 3.525678 4.770373 + H ( 6) 1.077956 2.184087 2.845860 4.290468 1.741388 + H ( 7) 1.077951 2.184111 2.845866 4.290487 1.741388 1.743693 + H ( 8) 2.161758 1.080638 2.159747 2.803569 2.502768 2.514316 + H ( 9) 2.161570 1.080648 2.159808 2.803768 2.502567 3.059807 + H ( 10) 2.803788 2.159792 1.080635 2.161541 3.792165 3.157940 + H ( 11) 2.803589 2.159769 1.080650 2.161781 3.792014 2.632380 + H ( 12) 4.290463 2.845832 2.184108 1.077959 4.964602 4.830057 + H ( 13) 4.770390 3.525678 2.188434 1.078913 5.659546 4.964644 + H ( 14) 4.290458 2.845846 2.184078 1.077948 4.964616 4.504303 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059955 + H ( 9) 2.514109 1.744348 + H ( 10) 2.632610 3.042361 2.492578 + H ( 11) 3.157643 2.492725 3.042398 1.744354 + H ( 12) 4.504368 3.157606 2.632553 2.514073 3.059976 + H ( 13) 4.964650 3.791997 3.792156 2.502561 2.502794 1.741410 + H ( 14) 4.830066 2.632361 3.157908 3.059773 2.514336 1.743688 + H ( 13) + H ( 14) 1.741377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3711865678 1.83e-01 + 2 -155.4412725070 1.09e-02 + 3 -155.4642260373 2.80e-03 + 4 -155.4656936529 3.05e-04 + 5 -155.4657100727 1.85e-05 + 6 -155.4657101411 3.35e-06 + 7 -155.4657101430 3.25e-07 + 8 -155.4657101431 5.10e-08 + 9 -155.4657101431 6.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4657101431 + Total energy in the final basis set = -155.4657101431 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0313 -11.0313 -1.0255 -0.9432 -0.8326 -0.7620 + -0.6114 -0.5547 -0.5441 -0.5399 -0.4860 -0.4741 -0.4368 -0.4294 + -0.4172 + -- Virtual -- + 0.5942 0.6285 0.6476 0.6879 0.6947 0.7386 0.7602 0.7664 + 0.7720 0.7756 0.8017 0.8059 0.8375 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.184421 + 2 C -0.097082 + 3 C -0.097083 + 4 C -0.184420 + 5 H 0.059460 + 6 H 0.058109 + 7 H 0.058116 + 8 H 0.052913 + 9 H 0.052906 + 10 H 0.052908 + 11 H 0.052911 + 12 H 0.058115 + 13 H 0.059459 + 14 H 0.058109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.1649 XY 0.1073 YY -26.8222 + XZ 0.0000 YZ 0.0001 ZZ -26.4727 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0005 XXZ 0.0018 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0000 YZZ -0.0002 + ZZZ 0.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -429.1262 XXXY 5.1624 XXYY -82.4999 + XYYY 0.6371 YYYY -77.8273 XXXZ 0.0002 + XXYZ 0.0000 XYYZ -0.0001 YYYZ 0.0001 + XXZZ -79.1731 XYZZ -1.6418 YYZZ -18.9845 + XZZZ -0.0000 YZZZ -0.0001 ZZZZ -48.4405 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0110077 -0.0030553 0.0030564 -0.0110077 -0.0026278 0.0005340 + 2 -0.0033025 0.0116794 -0.0116795 0.0033008 -0.0067040 0.0043393 + 3 0.0000296 -0.0000330 -0.0000248 0.0000236 -0.0000008 0.0063105 + 7 8 9 10 11 12 + 1 0.0005421 0.0003349 0.0003659 -0.0003685 -0.0003341 -0.0005412 + 2 0.0043389 -0.0049582 -0.0049588 0.0049684 0.0049500 -0.0043326 + 3 -0.0063161 0.0052372 -0.0052247 -0.0052329 0.0052279 -0.0063103 + 13 14 + 1 0.0026262 -0.0005328 + 2 0.0067029 -0.0043442 + 3 -0.0000036 0.0063172 + Max gradient component = 1.168E-02 + RMS gradient = 5.126E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9841006700 -0.1266526869 -0.0000475044 + 2 C 0.5743284688 0.5218689298 -0.0000451484 + 3 C -0.5743271927 -0.5218670420 -0.0000457415 + 4 C -1.9840916725 0.1266700300 -0.0000488254 + 5 H 2.7604342319 0.6225839704 -0.0000358716 + 6 H 2.1255167596 -0.7445791528 -0.8719179620 + 7 H 2.1255356158 -0.7446330789 0.8717749798 + 8 H 0.4751043180 1.1522403061 -0.8721486520 + 9 H 0.4753383329 1.1520986645 0.8721993600 + 10 H -0.4753574597 -1.1520545341 0.8722157270 + 11 H -0.4750998870 -1.1522748100 -0.8721381074 + 12 H -2.1254967650 0.7446798175 0.8717678127 + 13 H -2.7604442202 -0.6225494449 -0.0000310196 + 14 H -2.1254997295 0.7445825606 -0.8719202237 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465710143 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -180.000 -180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.054294 0.069923 0.078764 + 0.078992 0.083755 0.083759 0.084563 0.084563 0.101265 + 0.101453 0.119040 0.130300 0.159919 0.164027 0.219918 + 0.222863 0.292429 0.298033 0.300760 0.323911 0.323934 + 0.323959 0.324403 0.325029 0.325044 0.325060 0.325399 + 0.325604 0.454207 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00191061 + Step Taken. Stepsize is 0.068726 + + Maximum Tolerance Cnvgd? + Gradient 0.016994 0.000300 NO + Displacement 0.040025 0.001200 NO + Energy change -0.005212 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.145266 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28423753 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540743 + C ( 3) 2.562881 1.545279 + C ( 4) 3.936571 2.562877 1.540743 + H ( 5) 1.085834 2.173239 3.503078 4.729674 + H ( 6) 1.085999 2.177183 2.817185 4.248719 1.759969 + H ( 7) 1.085997 2.177150 2.817106 4.248650 1.759976 1.759552 + H ( 8) 2.160121 1.088310 2.163920 2.784813 2.489662 2.512012 + H ( 9) 2.160015 1.088311 2.163886 2.784869 2.489558 3.064999 + H ( 10) 2.784880 2.163886 1.088313 2.160010 3.778283 3.137895 + H ( 11) 2.784815 2.163921 1.088308 2.160125 3.778275 2.600203 + H ( 12) 4.248641 2.817094 2.177145 1.085996 4.917813 4.792155 + H ( 13) 4.729679 3.503077 2.173241 1.085833 5.621491 4.917927 + H ( 14) 4.248721 2.817183 2.177187 1.086000 4.917923 4.457500 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065051 + H ( 9) 2.511821 1.753092 + H ( 10) 2.600184 3.057108 2.504383 + H ( 11) 3.137667 2.504638 3.057108 1.753095 + H ( 12) 4.457382 3.137659 2.600164 2.511806 3.065049 + H ( 13) 4.917829 3.778272 3.778275 2.489558 2.489668 1.759978 + H ( 14) 4.792166 2.600201 3.137881 3.065000 2.512024 1.759549 + H ( 13) + H ( 14) 1.759967 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468460830 1.82e-01 + 2 -155.4419973794 1.09e-02 + 3 -155.4651444434 2.82e-03 + 4 -155.4666204055 3.26e-04 + 5 -155.4666391435 1.80e-05 + 6 -155.4666392089 3.17e-06 + 7 -155.4666392106 3.16e-07 + 8 -155.4666392106 4.83e-08 + 9 -155.4666392106 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 3.92s wall 0.00s + SCF energy in the final basis set = -155.4666392106 + Total energy in the final basis set = -155.4666392106 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0315 -11.0315 -1.0277 -0.9427 -0.8271 -0.7584 + -0.6106 -0.5556 -0.5420 -0.5393 -0.4854 -0.4696 -0.4333 -0.4311 + -0.4142 + -- Virtual -- + 0.6024 0.6177 0.6515 0.6836 0.6876 0.7372 0.7505 0.7660 + 0.7674 0.7685 0.7978 0.8000 0.8323 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178191 + 2 C -0.094410 + 3 C -0.094410 + 4 C -0.178191 + 5 H 0.057449 + 6 H 0.056399 + 7 H 0.056401 + 8 H 0.051177 + 9 H 0.051175 + 10 H 0.051175 + 11 H 0.051178 + 12 H 0.056401 + 13 H 0.057449 + 14 H 0.056398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0001 + Tot 0.0001 + Quadrupole Moments (Debye-Ang) + XX -27.3603 XY 0.1461 YY -26.7873 + XZ -0.0000 YZ 0.0000 ZZ -26.4456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0013 XYZ 0.0001 + YYZ 0.0010 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0037 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.4169 XXXY 5.4569 XXYY -81.1966 + XYYY 0.6836 YYYY -78.5568 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.8975 XYZZ -1.6811 YYZZ -19.1077 + XZZZ 0.0000 YZZZ 0.0001 ZZZZ -48.7753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003104 -0.0001178 0.0001178 0.0003104 -0.0003902 0.0000126 + 2 -0.0004488 0.0014742 -0.0014749 0.0004474 0.0001204 0.0000019 + 3 0.0000100 -0.0000145 -0.0000185 0.0000128 -0.0000011 -0.0000337 + 7 8 9 10 11 12 + 1 0.0000103 0.0001322 0.0001431 -0.0001436 -0.0001320 -0.0000094 + 2 0.0000021 -0.0002740 -0.0002813 0.0002812 0.0002749 -0.0000022 + 3 0.0000331 -0.0000640 0.0000705 0.0000722 -0.0000628 0.0000320 + 13 14 + 1 0.0003904 -0.0000133 + 2 -0.0001200 -0.0000009 + 3 -0.0000017 -0.0000344 + Max gradient component = 1.475E-03 + RMS gradient = 3.688E-04 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9641185464 -0.1280562850 -0.0000519102 + 2 C 0.5680379424 0.5237484833 -0.0000571206 + 3 C -0.5680336261 -0.5237379288 -0.0000489336 + 4 C -1.9641111488 0.1280727558 -0.0000541115 + 5 H 2.7385250031 0.6330804890 -0.0000077092 + 6 H 2.0986382040 -0.7503686911 -0.8798386236 + 7 H 2.0985607684 -0.7504126339 0.8797133262 + 8 H 0.4689044089 1.1612168382 -0.8765412326 + 9 H 0.4689920013 1.1610632289 0.8765505775 + 10 H -0.4689950269 -1.1610295179 0.8765784359 + 11 H -0.4688975555 -1.1612258316 -0.8765162983 + 12 H -2.0985429798 0.7504448062 0.8797001250 + 13 H -2.7385231741 -0.6330576578 0.0000015737 + 14 H -2.0986318929 0.7503754739 -0.8798492751 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466639211 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054294 0.069923 0.078375 0.078992 + 0.083725 0.083758 0.084563 0.084563 0.101265 0.101520 + 0.119040 0.130300 0.159893 0.160000 0.166132 0.219918 + 0.226083 0.292315 0.298033 0.302313 0.323911 0.323934 + 0.323959 0.324350 0.325029 0.325044 0.325060 0.325368 + 0.325604 0.456515 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001542 + Step Taken. Stepsize is 0.010409 + + Maximum Tolerance Cnvgd? + Gradient 0.001058 0.000300 NO + Displacement 0.007845 0.001200 NO + Energy change -0.000929 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015098 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22151080 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541339 + C ( 3) 2.565822 1.545096 + C ( 4) 3.940941 2.565821 1.541340 + H ( 5) 1.086311 2.176447 3.507116 4.735879 + H ( 6) 1.086147 2.177243 2.819917 4.252582 1.760036 + H ( 7) 1.086146 2.177223 2.819862 4.252535 1.760036 1.759597 + H ( 8) 2.161002 1.088685 2.163408 2.787020 2.493135 2.512860 + H ( 9) 2.160946 1.088686 2.163362 2.787029 2.493085 3.065591 + H ( 10) 2.787031 2.163361 1.088686 2.160944 3.781429 3.139506 + H ( 11) 2.787021 2.163409 1.088685 2.161004 3.781463 2.602399 + H ( 12) 4.252535 2.819861 2.177224 1.086147 4.923769 4.795510 + H ( 13) 4.735880 3.507115 2.176448 1.086312 5.629054 4.923841 + H ( 14) 4.252580 2.819914 2.177244 1.086146 4.923838 4.461058 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065616 + H ( 9) 2.512746 1.752530 + H ( 10) 2.602348 3.056733 2.504338 + H ( 11) 3.139377 2.504558 3.056735 1.752530 + H ( 12) 4.460990 3.139378 2.602346 2.512742 3.065618 + H ( 13) 4.923771 3.781461 3.781429 2.493087 2.493136 1.760037 + H ( 14) 4.795509 2.602396 3.139500 3.065590 2.512865 1.759597 + H ( 13) + H ( 14) 1.760036 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3427003095 1.82e-01 + 2 -155.4419527652 1.09e-02 + 3 -155.4651469630 2.82e-03 + 4 -155.4666259978 3.28e-04 + 5 -155.4666450700 1.80e-05 + 6 -155.4666451359 3.21e-06 + 7 -155.4666451377 3.17e-07 + 8 -155.4666451377 4.82e-08 + 9 -155.4666451377 5.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4666451377 + Total energy in the final basis set = -155.4666451377 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9425 -0.8273 -0.7583 + -0.6103 -0.5553 -0.5418 -0.5394 -0.4851 -0.4696 -0.4329 -0.4306 + -0.4150 + -- Virtual -- + 0.6007 0.6175 0.6521 0.6837 0.6872 0.7365 0.7505 0.7655 + 0.7673 0.7681 0.7974 0.7998 0.8314 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177997 + 2 C -0.094301 + 3 C -0.094301 + 4 C -0.177997 + 5 H 0.057505 + 6 H 0.056367 + 7 H 0.056368 + 8 H 0.051029 + 9 H 0.051028 + 10 H 0.051028 + 11 H 0.051029 + 12 H 0.056368 + 13 H 0.057505 + 14 H 0.056367 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3367 XY 0.1447 YY -26.7931 + XZ -0.0000 YZ 0.0000 ZZ -26.4521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0012 XYZ 0.0001 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0033 + Hexadecapole Moments (Debye-Ang^3) + XXXX -424.0207 XXXY 5.4861 XXYY -81.3457 + XYYY 0.6585 YYYY -78.4722 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0569 XYZZ -1.6915 YYZZ -19.0981 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7807 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000147 -0.0000554 0.0000556 0.0000145 0.0002745 -0.0000036 + 2 0.0000178 -0.0001054 0.0001050 -0.0000177 0.0001012 -0.0000237 + 3 0.0000039 -0.0000088 -0.0000096 0.0000039 -0.0000000 -0.0001290 + 7 8 9 10 11 12 + 1 -0.0000047 -0.0000171 -0.0000137 0.0000137 0.0000172 0.0000046 + 2 -0.0000234 -0.0000361 -0.0000417 0.0000422 0.0000359 0.0000236 + 3 0.0001295 -0.0002103 0.0002150 0.0002151 -0.0002103 0.0001296 + 13 14 + 1 -0.0002746 0.0000037 + 2 -0.0001012 0.0000236 + 3 -0.0000000 -0.0001288 + Max gradient component = 2.746E-04 + RMS gradient = 1.044E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9663442179 -0.1274904014 -0.0000460256 + 2 C 0.5688629349 0.5227195921 -0.0000520136 + 3 C -0.5688574160 -0.5227051470 -0.0000418128 + 4 C -1.9663381171 0.1275069973 -0.0000477685 + 5 H 2.7425392967 0.6325055251 -0.0000102915 + 6 H 2.1006299134 -0.7500852088 -0.8798514577 + 7 H 2.1005770112 -0.7501156014 0.8797456128 + 8 H 0.4691104446 1.1610921935 -0.8762740674 + 9 H 0.4691396352 1.1609816052 0.8762555411 + 10 H -0.4691350564 -1.1609465371 0.8762806107 + 11 H -0.4691046163 -1.1610972355 -0.8762497992 + 12 H -2.1005701258 0.7501478530 0.8797332383 + 13 H -2.7425346260 -0.6324875491 0.0000003873 + 14 H -2.1006220254 0.7500874437 -0.8798633306 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466645138 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.054273 0.064673 0.069923 0.083758 0.083901 + 0.084563 0.084563 0.101265 0.101877 0.119040 0.130300 + 0.159999 0.162027 0.173892 0.219917 0.251309 0.291798 + 0.298033 0.321941 0.323911 0.323932 0.323959 0.324039 + 0.325044 0.325060 0.325604 0.393238 0.447550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000212 + Step Taken. Stepsize is 0.003303 + + Maximum Tolerance Cnvgd? + Gradient 0.000398 0.000300 NO + Displacement 0.001789 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004235 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24174131 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936363 1.82e-01 + 2 -155.4419669867 1.09e-02 + 3 -155.4651492925 2.82e-03 + 4 -155.4666271534 3.28e-04 + 5 -155.4666461630 1.80e-05 + 6 -155.4666462289 3.21e-06 + 7 -155.4666462307 3.18e-07 + 8 -155.4666462307 4.86e-08 + 9 -155.4666462307 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 0.00s + SCF energy in the final basis set = -155.4666462307 + Total energy in the final basis set = -155.4666462307 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646231 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -180.000 + Hessian updated using BFGS update + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.045000 0.045000 0.054186 0.061397 0.069923 0.083751 + 0.083759 0.084563 0.084563 0.101265 0.101518 0.119040 + 0.130300 0.159998 0.160000 0.160000 0.162424 0.170501 + 0.219917 0.251574 0.292084 0.298033 0.320782 0.323911 + 0.323934 0.323959 0.324188 0.325030 0.325044 0.325060 + 0.325604 0.390217 0.471294 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.000531 + + Maximum Tolerance Cnvgd? + Gradient 0.000045 0.000300 YES + Displacement 0.000312 0.001200 YES + Energy change -0.000001 0.000001 NO + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Final energy is -155.466646230695 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088509 +H 1 1.088510 2 107.140449 +C 1 1.541114 2 109.311082 3 -118.340955 0 +H 4 1.085990 1 110.615076 2 58.488405 0 +H 4 1.085991 1 110.741944 2 178.485246 0 +H 4 1.085992 1 110.742810 2 -61.509140 0 +C 1 1.545015 2 109.247023 3 118.230497 0 +H 8 1.088509 1 109.247040 2 63.099537 0 +H 8 1.088510 1 109.244216 2 -179.994314 0 +C 8 1.541114 1 112.447121 2 -58.450245 0 +H 11 1.085990 8 110.615074 1 -179.998570 0 +H 11 1.085991 8 110.741935 1 -60.001756 0 +H 11 1.085991 8 110.742804 1 60.003860 0 +$end + +PES scan, value: -180.0000 energy: -155.4666462307 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541114 + C ( 3) 2.565232 1.545015 + C ( 4) 3.940028 2.565232 1.541114 + H ( 5) 1.085990 2.175532 3.506045 4.734374 + H ( 6) 1.085992 2.177137 2.819411 4.251823 1.759785 + H ( 7) 1.085991 2.177126 2.819377 4.251796 1.759784 1.759121 + H ( 8) 2.160876 1.088509 2.163488 2.786490 2.492200 2.513136 + H ( 9) 2.160839 1.088510 2.163453 2.786491 2.492170 3.065433 + H ( 10) 2.786491 2.163453 1.088510 2.160839 3.780554 3.138768 + H ( 11) 2.786490 2.163488 1.088509 2.160876 3.780582 2.602006 + H ( 12) 4.251797 2.819379 2.177126 1.085991 4.922404 4.794863 + H ( 13) 4.734374 3.506045 2.175532 1.085990 5.627034 4.922446 + H ( 14) 4.251822 2.819408 2.177137 1.085991 4.922445 4.460534 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065451 + H ( 9) 2.513061 1.751598 + H ( 10) 2.601970 3.056771 2.505067 + H ( 11) 3.138688 2.505223 3.056771 1.751598 + H ( 12) 4.460496 3.138691 2.601972 2.513058 3.065451 + H ( 13) 4.922403 3.780581 3.780555 2.492172 2.492199 1.759784 + H ( 14) 4.794861 2.602003 3.138764 3.065433 2.513137 1.759121 + H ( 13) + H ( 14) 1.759785 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000049 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450936314 1.82e-01 + 2 -155.4419669818 1.09e-02 + 3 -155.4651492876 2.82e-03 + 4 -155.4666271484 3.28e-04 + 5 -155.4666461581 1.80e-05 + 6 -155.4666462240 3.21e-06 + 7 -155.4666462258 3.18e-07 + 8 -155.4666462258 4.86e-08 + 9 -155.4666462258 5.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4666462258 + Total energy in the final basis set = -155.4666462258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6012 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7656 + 0.7676 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178162 + 2 C -0.094380 + 3 C -0.094380 + 4 C -0.178162 + 5 H 0.057561 + 6 H 0.056419 + 7 H 0.056419 + 8 H 0.051072 + 9 H 0.051071 + 10 H 0.051071 + 11 H 0.051072 + 12 H 0.056419 + 13 H 0.057561 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.3389 XY 0.1440 YY -26.7883 + XZ -0.0000 YZ 0.0000 ZZ -26.4544 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.0011 XYZ 0.0000 + YYZ 0.0009 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.0030 + Hexadecapole Moments (Debye-Ang^3) + XXXX -423.8711 XXXY 5.4774 XXYY -81.3106 + XYYY 0.6684 YYYY -78.4857 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0219 XYZZ -1.6884 YYZZ -19.0991 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -48.7643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000256 -0.0000136 0.0000136 -0.0000256 -0.0000057 0.0000015 + 2 0.0000012 0.0000487 -0.0000488 -0.0000011 -0.0000281 0.0000097 + 3 0.0000026 -0.0000064 -0.0000064 0.0000024 0.0000002 0.0000125 + 7 8 9 10 11 12 + 1 0.0000013 -0.0000050 -0.0000033 0.0000033 0.0000050 -0.0000013 + 2 0.0000100 -0.0000196 -0.0000236 0.0000237 0.0000195 -0.0000100 + 3 -0.0000123 -0.0000005 0.0000039 0.0000039 -0.0000006 -0.0000122 + 13 14 + 1 0.0000057 -0.0000014 + 2 0.0000281 -0.0000098 + 3 0.0000002 0.0000126 + Max gradient component = 4.881E-05 + RMS gradient = 1.632E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9658793490 -0.1276090352 -0.0000406870 + 2 C 0.5687376971 0.5227969998 -0.0000471860 + 3 C -0.5687318770 -0.5227809824 -0.0000359715 + 4 C -1.9658734269 0.1276253329 -0.0000424381 + 5 H 2.7415017800 0.6325125685 -0.0000197033 + 6 H 2.1002934019 -0.7502484150 -0.8796035119 + 7 H 2.1002619149 -0.7502619325 0.8795171095 + 8 H 0.4690106328 1.1614922627 -0.8758185651 + 9 H 0.4690264574 1.1614205768 0.8757795047 + 10 H -0.4690202574 -1.1613854537 0.8758044388 + 11 H -0.4690052094 -1.1614951090 -0.8757937843 + 12 H -2.1002568747 0.7502933584 0.8795046346 + 13 H -2.7414960012 -0.6324961843 -0.0000089321 + 14 H -2.1002861161 0.7502495424 -0.8796160845 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466646226 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 -165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053794 0.068588 0.078452 + 0.078452 0.083298 0.083298 0.083382 0.083382 0.103226 + 0.103226 0.120583 0.131791 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219568 0.219568 0.280793 + 0.284205 0.284205 0.349854 0.349854 0.349855 0.349855 + 0.352800 0.352800 0.352800 0.352800 0.352801 0.352802 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03461007 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03176889 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.852534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.34459476 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541075 + C ( 3) 2.563171 1.545016 + C ( 4) 3.920798 2.563171 1.541075 + H ( 5) 1.086023 2.175437 3.504119 4.714855 + H ( 6) 1.086013 2.177120 2.796821 4.140968 1.759862 + H ( 7) 1.086013 2.177111 2.837200 4.316700 1.759861 1.759163 + H ( 8) 2.083118 1.088524 2.164009 2.730303 2.409159 2.415294 + H ( 9) 2.233921 1.088525 2.159117 2.836505 2.572058 3.116054 + H ( 10) 2.836505 2.159117 1.088525 2.233921 3.825335 3.189155 + H ( 11) 2.730303 2.164009 1.088524 2.083118 3.729701 2.520266 + H ( 12) 4.316701 2.837201 2.177111 1.086013 4.989036 4.766211 + H ( 13) 4.714855 3.504119 2.175437 1.086023 5.607051 4.807649 + H ( 14) 4.140967 2.796819 2.177120 1.086013 4.807648 4.230307 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008215 + H ( 9) 2.607924 1.753435 + H ( 10) 2.679324 3.054072 2.496129 + H ( 11) 3.080444 2.505042 3.054072 1.753435 + H ( 12) 4.638742 3.080446 2.679326 2.607923 3.008215 + H ( 13) 4.989035 3.729699 3.825336 2.572059 2.409158 1.759861 + H ( 14) 4.766209 2.520263 3.189152 3.116054 2.415296 1.759163 + H ( 13) + H ( 14) 1.759862 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3479507765 1.82e-01 + 2 -155.4368509196 1.09e-02 + 3 -155.4600427032 2.82e-03 + 4 -155.4615242569 3.24e-04 + 5 -155.4615429009 1.84e-05 + 6 -155.4615429710 3.33e-06 + 7 -155.4615429730 4.20e-07 + 8 -155.4615429730 7.35e-08 + 9 -155.4615429730 7.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4615429730 + Total energy in the final basis set = -155.4615429730 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0319 -11.0318 -1.0278 -0.9427 -0.8273 -0.7580 + -0.6107 -0.5553 -0.5425 -0.5388 -0.4865 -0.4727 -0.4309 -0.4274 + -0.4126 + -- Virtual -- + 0.6000 0.6136 0.6413 0.6852 0.6940 0.7362 0.7513 0.7593 + 0.7686 0.7761 0.7975 0.7987 0.8372 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177223 + 2 C -0.095594 + 3 C -0.095594 + 4 C -0.177223 + 5 H 0.057445 + 6 H 0.058391 + 7 H 0.054249 + 8 H 0.049414 + 9 H 0.053318 + 10 H 0.053318 + 11 H 0.049414 + 12 H 0.054249 + 13 H 0.057445 + 14 H 0.058391 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0504 + Tot 0.0504 + Quadrupole Moments (Debye-Ang) + XX -27.3686 XY 0.1577 YY -26.8016 + XZ -0.0000 YZ 0.0000 ZZ -26.4203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7788 XYZ -0.1822 + YYZ -0.3485 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -420.5744 XXXY 5.2300 XXYY -80.6936 + XYYY 0.4614 YYYY -78.3186 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.7935 XYZZ -1.6756 YYZZ -19.2975 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0970 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026941 0.0019622 -0.0019622 0.0026941 -0.0000756 0.0022321 + 2 0.0012989 -0.0003729 0.0003733 -0.0012992 0.0000262 -0.0010578 + 3 -0.0175228 0.0222297 0.0222296 -0.0175228 -0.0001417 -0.0001091 + 7 8 9 10 11 12 + 1 -0.0023322 0.0102001 -0.0099435 0.0099435 -0.0102001 0.0023322 + 2 0.0010810 -0.0042588 0.0027580 -0.0027580 0.0042587 -0.0010810 + 3 0.0004942 -0.0030101 -0.0019402 -0.0019401 -0.0030102 0.0004943 + 13 14 + 1 0.0000756 -0.0022321 + 2 -0.0000262 0.0010578 + 3 -0.0001417 -0.0001091 + Max gradient component = 2.223E-02 + RMS gradient = 7.133E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9563394084 -0.1261321812 -0.0580479784 + 2 C 0.5697128708 0.5217362389 0.1220764264 + 3 C -0.5697069171 -0.5217175724 0.1220877216 + 4 C -1.9563334849 0.1261472126 -0.0580496489 + 5 H 2.7309087844 0.6339714186 -0.0996506479 + 6 H 1.9953234769 -0.7018346480 -0.9780866311 + 7 H 2.1793304629 -0.7937182572 0.7690116181 + 8 H 0.4728732943 1.1598283448 -0.7544765988 + 9 H 0.4651222879 1.1581763142 0.9989406985 + 10 H -0.4651159956 -1.1581388720 0.9989656290 + 11 H -0.4728677372 -1.1598283444 -0.7544517043 + 12 H -2.1793256947 0.7937474754 0.7689981533 + 13 H -2.7309025499 -0.6339573676 -0.0996399012 + 14 H -1.9953167357 0.7018337678 -0.9780983127 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461542973 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.483 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927165 0.045000 0.045003 0.060748 0.068588 0.078452 + 0.078520 0.083298 0.083298 0.083382 0.083780 0.103226 + 0.103226 0.131791 0.145644 0.160000 0.181604 0.219568 + 0.219652 0.280879 0.284205 0.284572 0.349854 0.349854 + 0.349855 0.350278 0.352800 0.352800 0.352800 0.352801 + 0.352801 0.353111 1.088393 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066440 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404278 + Step Taken. Stepsize is 0.169059 + + Maximum Tolerance Cnvgd? + Gradient 0.029587 0.000300 NO + Displacement 0.131172 0.001200 NO + Energy change 0.005103 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187183 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24587039 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542441 + C ( 3) 2.567192 1.546050 + C ( 4) 3.925616 2.567192 1.542441 + H ( 5) 1.086066 2.176718 3.507367 4.718414 + H ( 6) 1.085297 2.164583 2.784377 4.124701 1.761158 + H ( 7) 1.086779 2.192412 2.858542 4.341147 1.758263 1.759101 + H ( 8) 2.111086 1.089506 2.148314 2.698173 2.439962 2.429132 + H ( 9) 2.210280 1.087529 2.177998 2.877060 2.543761 3.089390 + H ( 10) 2.877060 2.177998 1.087529 2.210280 3.865324 3.217451 + H ( 11) 2.698173 2.148314 1.089506 2.111086 3.698426 2.470005 + H ( 12) 4.341148 2.858544 2.192412 1.086779 5.013264 4.767920 + H ( 13) 4.718413 3.507367 2.176718 1.086066 5.609389 4.789042 + H ( 14) 4.124700 2.784376 2.164584 1.085297 4.789042 4.189631 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039292 + H ( 9) 2.598742 1.750832 + H ( 10) 2.744661 3.054959 2.518797 + H ( 11) 3.055874 2.492346 3.054959 1.750832 + H ( 12) 4.687692 3.055877 2.744663 2.598741 3.039291 + H ( 13) 5.013262 3.698425 3.865325 2.543762 2.439961 1.758263 + H ( 14) 4.767918 2.470003 3.217448 3.089390 2.429134 1.759101 + H ( 13) + H ( 14) 1.761158 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3416231567 1.82e-01 + 2 -155.4392307576 1.09e-02 + 3 -155.4624496964 2.82e-03 + 4 -155.4639332313 3.27e-04 + 5 -155.4639522055 1.83e-05 + 6 -155.4639522734 3.29e-06 + 7 -155.4639522753 3.59e-07 + 8 -155.4639522753 5.98e-08 + 9 -155.4639522753 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639522753 + Total energy in the final basis set = -155.4639522753 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0319 -11.0318 -1.0273 -0.9423 -0.8274 -0.7584 + -0.6103 -0.5550 -0.5421 -0.5388 -0.4854 -0.4708 -0.4326 -0.4286 + -0.4144 + -- Virtual -- + 0.5981 0.6168 0.6483 0.6826 0.6888 0.7362 0.7512 0.7619 + 0.7673 0.7705 0.7980 0.7992 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177547 + 2 C -0.095036 + 3 C -0.095036 + 4 C -0.177547 + 5 H 0.057510 + 6 H 0.057460 + 7 H 0.055222 + 8 H 0.049800 + 9 H 0.052591 + 10 H 0.052591 + 11 H 0.049800 + 12 H 0.055222 + 13 H 0.057510 + 14 H 0.057460 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -27.3391 XY 0.1490 YY -26.7905 + XZ -0.0000 YZ 0.0000 ZZ -26.4532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4746 XYZ -0.1818 + YYZ -0.3755 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7284 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.1293 XXXY 5.0773 XXYY -80.7955 + XYYY 0.4488 YYYY -78.2883 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0424 XYZZ -1.6128 YYZZ -19.3349 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1801 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007576 0.0014010 -0.0014010 0.0007576 0.0001146 -0.0004743 + 2 0.0004457 -0.0004885 0.0004888 -0.0004459 -0.0000849 -0.0000179 + 3 -0.0100156 0.0148292 0.0148291 -0.0100155 0.0002409 0.0002608 + 7 8 9 10 11 12 + 1 0.0005801 0.0042926 -0.0047913 0.0047913 -0.0042926 -0.0005801 + 2 -0.0000564 -0.0028311 0.0025298 -0.0025299 0.0028310 0.0000564 + 3 0.0001477 -0.0030564 -0.0024066 -0.0024065 -0.0030564 0.0001477 + 13 14 + 1 -0.0001146 0.0004743 + 2 0.0000850 0.0000180 + 3 0.0002409 0.0002607 + Max gradient component = 1.483E-02 + RMS gradient = 4.336E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9587370365 -0.1263889998 -0.0595205522 + 2 C 0.5711288198 0.5209536174 0.1265285223 + 3 C -0.5711228024 -0.5209347173 0.1265398483 + 4 C -1.9587311360 0.1264039260 -0.0595221699 + 5 H 2.7319625835 0.6346004625 -0.1100759157 + 6 H 1.9762898682 -0.6946541345 -0.9839856417 + 7 H 2.2029261829 -0.8004488601 0.7572436510 + 8 H 0.4357097272 1.1675220779 -0.7398633907 + 9 H 0.5073358122 1.1527103480 1.0094402654 + 10 H -0.5073294031 -1.1526727691 1.0094650141 + 11 H -0.4357041083 -1.1675214709 -0.7398383883 + 12 H -2.2029215322 0.8004779132 0.7572299357 + 13 H -2.7319562158 -0.6345868036 -0.1100651168 + 14 H -1.9762833619 0.6946529396 -0.9839972381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463952275 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.002 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911034 0.035670 0.045000 0.045021 0.068588 0.078442 + 0.078452 0.083297 0.083298 0.083382 0.084178 0.103155 + 0.103226 0.123597 0.131791 0.159993 0.160000 0.210450 + 0.219568 0.221078 0.280906 0.284205 0.288285 0.349854 + 0.349854 0.349855 0.351162 0.352800 0.352800 0.352800 + 0.352801 0.352801 0.357008 1.114155 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000024 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00239038 + Step Taken. Stepsize is 0.242720 + + Maximum Tolerance Cnvgd? + Gradient 0.008153 0.000300 NO + Displacement 0.176137 0.001200 NO + Energy change -0.002409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207131 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22511479 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540651 + C ( 3) 2.571087 1.546190 + C ( 4) 3.929382 2.571087 1.540651 + H ( 5) 1.086049 2.173912 3.509467 4.721607 + H ( 6) 1.085923 2.169808 2.804393 4.142328 1.759259 + H ( 7) 1.086024 2.183952 2.849090 4.331956 1.760937 1.759289 + H ( 8) 2.140335 1.088879 2.143177 2.677656 2.470778 2.473479 + H ( 9) 2.176120 1.088134 2.186448 2.914156 2.501772 3.070825 + H ( 10) 2.914156 2.186448 1.088134 2.176120 3.892246 3.278983 + H ( 11) 2.677656 2.143177 1.088879 2.140335 3.686553 2.469710 + H ( 12) 4.331957 2.849091 2.183952 1.086024 4.998758 4.772288 + H ( 13) 4.721606 3.509467 2.173912 1.086049 5.612620 4.811431 + H ( 14) 4.142327 2.804391 2.169808 1.085923 4.811431 4.215077 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055731 + H ( 9) 2.549909 1.748770 + H ( 10) 2.773607 3.053338 2.504807 + H ( 11) 3.006601 2.521456 3.053338 1.748770 + H ( 12) 4.670160 3.006604 2.773609 2.549908 3.055731 + H ( 13) 4.998756 3.686552 3.892247 2.501773 2.470777 1.760937 + H ( 14) 4.772286 2.469708 3.278981 3.070825 2.473481 1.759289 + H ( 13) + H ( 14) 1.759259 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455305511 1.82e-01 + 2 -155.4407104026 1.09e-02 + 3 -155.4639237981 2.82e-03 + 4 -155.4654045177 3.29e-04 + 5 -155.4654236848 1.82e-05 + 6 -155.4654237518 3.29e-06 + 7 -155.4654237537 3.32e-07 + 8 -155.4654237537 5.21e-08 + 9 -155.4654237537 6.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4654237537 + Total energy in the final basis set = -155.4654237537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9429 -0.8274 -0.7584 + -0.6098 -0.5553 -0.5450 -0.5368 -0.4851 -0.4701 -0.4324 -0.4292 + -0.4158 + -- Virtual -- + 0.5980 0.6170 0.6521 0.6838 0.6873 0.7363 0.7510 0.7592 + 0.7683 0.7723 0.7983 0.8016 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177868 + 2 C -0.094883 + 3 C -0.094883 + 4 C -0.177868 + 5 H 0.057673 + 6 H 0.056600 + 7 H 0.056244 + 8 H 0.050537 + 9 H 0.051697 + 10 H 0.051697 + 11 H 0.050537 + 12 H 0.056244 + 13 H 0.057673 + 14 H 0.056600 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0213 + Tot 0.0213 + Quadrupole Moments (Debye-Ang) + XX -27.3173 XY 0.1579 YY -26.7830 + XZ -0.0000 YZ 0.0000 ZZ -26.4682 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2248 XYZ -0.0984 + YYZ -0.3085 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2860 + Hexadecapole Moments (Debye-Ang^3) + XXXX -422.2191 XXXY 4.9773 XXYY -80.8648 + XYYY 0.2745 YYYY -78.0595 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.1439 XYZZ -1.6513 YYZZ -19.3665 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1329 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002038 0.0018765 -0.0018765 0.0002038 -0.0000437 -0.0003412 + 2 0.0008320 -0.0025824 0.0025826 -0.0008321 0.0000889 0.0001116 + 3 -0.0029228 0.0062992 0.0062992 -0.0029228 -0.0004041 -0.0001849 + 7 8 9 10 11 12 + 1 0.0000788 -0.0002081 0.0001486 -0.0001486 0.0002081 -0.0000788 + 2 -0.0000047 -0.0015823 0.0019890 -0.0019890 0.0015822 0.0000047 + 3 -0.0002455 -0.0011643 -0.0013775 -0.0013775 -0.0011643 -0.0002455 + 13 14 + 1 0.0000437 0.0003412 + 2 -0.0000889 -0.0001116 + 3 -0.0004042 -0.0001849 + Max gradient component = 6.299E-03 + RMS gradient = 1.817E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9607079214 -0.1250787835 -0.0669814281 + 2 C 0.5733152828 0.5186508763 0.1183777228 + 3 C -0.5733092336 -0.5186319872 0.1183889112 + 4 C -1.9607020874 0.1250935171 -0.0669830071 + 5 H 2.7328511180 0.6379069911 -0.1008828885 + 6 H 1.9939443249 -0.6825815833 -0.9982791045 + 7 H 2.1908068157 -0.8080541028 0.7454521532 + 8 H 0.4062292152 1.1934891576 -0.7196757512 + 9 H 0.5507734570 1.1248151123 1.0217565341 + 10 H -0.5507668406 -1.1247772741 1.0217803857 + 11 H -0.4062235617 -1.1934878775 -0.7196505029 + 12 H -2.1908022804 0.8080831455 0.7454381955 + 13 H -2.7328447357 -0.6378933885 -0.1008717733 + 14 H -1.9939379250 0.6825797263 -0.9982906234 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465423754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.001 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882469 0.022869 0.045000 0.045027 0.068588 0.078452 + 0.078632 0.083296 0.083298 0.083382 0.084146 0.103226 + 0.103407 0.131791 0.146982 0.159992 0.160000 0.160255 + 0.219508 0.219568 0.222303 0.281072 0.284205 0.288467 + 0.349854 0.349855 0.349861 0.351173 0.352800 0.352800 + 0.352800 0.352801 0.352808 0.357053 1.164276 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000807 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057005 + Step Taken. Stepsize is 0.142846 + + Maximum Tolerance Cnvgd? + Gradient 0.004534 0.000300 NO + Displacement 0.079936 0.001200 NO + Energy change -0.001471 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.147004 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21396560 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541632 + C ( 3) 2.568891 1.545903 + C ( 4) 3.927319 2.568892 1.541632 + H ( 5) 1.085968 2.174563 3.508023 4.721771 + H ( 6) 1.085731 2.173946 2.814057 4.149258 1.759391 + H ( 7) 1.086346 2.183201 2.835951 4.321386 1.759983 1.758952 + H ( 8) 2.153150 1.089043 2.153444 2.676911 2.484253 2.494727 + H ( 9) 2.167557 1.088143 2.177249 2.914837 2.493155 3.067279 + H ( 10) 2.914837 2.177249 1.088143 2.167557 3.883297 3.303682 + H ( 11) 2.676911 2.153444 1.089043 2.153150 3.694875 2.485176 + H ( 12) 4.321387 2.835953 2.183201 1.086346 4.984416 4.770019 + H ( 13) 4.721771 3.508023 2.174563 1.085968 5.614672 4.827767 + H ( 14) 4.149257 2.814056 2.173946 1.085731 4.827766 4.223542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064219 + H ( 9) 2.534218 1.749141 + H ( 10) 2.764727 3.051131 2.463392 + H ( 11) 2.979184 2.565794 3.051131 1.749141 + H ( 12) 4.658135 2.979187 2.764728 2.534217 3.064219 + H ( 13) 4.984415 3.694874 3.883298 2.493156 2.484252 1.759983 + H ( 14) 4.770017 2.485174 3.303680 3.067279 2.494728 1.758952 + H ( 13) + H ( 14) 1.759391 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3424544843 1.82e-01 + 2 -155.4410932651 1.09e-02 + 3 -155.4642947007 2.82e-03 + 4 -155.4657754531 3.29e-04 + 5 -155.4657946655 1.82e-05 + 6 -155.4657947322 3.29e-06 + 7 -155.4657947341 3.29e-07 + 8 -155.4657947341 5.13e-08 + 9 -155.4657947341 6.23e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.04s wall 0.00s + SCF energy in the final basis set = -155.4657947341 + Total energy in the final basis set = -155.4657947341 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8275 -0.7585 + -0.6094 -0.5552 -0.5458 -0.5358 -0.4851 -0.4702 -0.4322 -0.4302 + -0.4151 + -- Virtual -- + 0.5999 0.6165 0.6507 0.6833 0.6872 0.7361 0.7511 0.7550 + 0.7685 0.7762 0.7981 0.8015 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177898 + 2 C -0.094751 + 3 C -0.094751 + 4 C -0.177898 + 5 H 0.057507 + 6 H 0.056456 + 7 H 0.056324 + 8 H 0.050865 + 9 H 0.051497 + 10 H 0.051497 + 11 H 0.050865 + 12 H 0.056324 + 13 H 0.057507 + 14 H 0.056456 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0038 + Tot 0.0038 + Quadrupole Moments (Debye-Ang) + XX -27.3196 XY 0.1414 YY -26.7769 + XZ -0.0000 YZ 0.0000 ZZ -26.4698 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0756 XYZ -0.0709 + YYZ -0.2551 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.8214 XXXY 4.8853 XXYY -80.8303 + XYYY 0.1904 YYYY -78.1323 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0960 XYZZ -1.6646 YYZZ -19.4477 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.1017 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000216 0.0003001 -0.0003001 0.0000216 -0.0001402 -0.0001383 + 2 -0.0000005 -0.0013195 0.0013196 0.0000005 0.0000244 0.0000838 + 3 -0.0018901 0.0031425 0.0031424 -0.0018901 -0.0001647 0.0001036 + 7 8 9 10 11 12 + 1 0.0004354 -0.0008781 0.0006373 -0.0006372 0.0008781 -0.0004354 + 2 -0.0002021 -0.0001773 0.0008428 -0.0008428 0.0001773 0.0002021 + 3 -0.0000461 -0.0004284 -0.0007168 -0.0007168 -0.0004283 -0.0000461 + 13 14 + 1 0.0001402 0.0001383 + 2 -0.0000244 -0.0000838 + 3 -0.0001647 0.0001036 + Max gradient component = 3.142E-03 + RMS gradient = 9.313E-04 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9597238742 -0.1243042040 -0.0734593743 + 2 C 0.5716736113 0.5202463370 0.1122858084 + 3 C -0.5716675844 -0.5202276314 0.1122969525 + 4 C -1.9597180310 0.1243188355 -0.0734609839 + 5 H 2.7341307202 0.6369379383 -0.0849059355 + 6 H 2.0035675537 -0.6673146752 -1.0126236092 + 7 H 2.1796644383 -0.8207343678 0.7307534446 + 8 H 0.4000475150 1.2189304897 -0.7052716938 + 9 H 0.5542793037 1.0999520410 1.0329887611 + 10 H -0.5542727259 -1.0999141701 1.0330119763 + 11 H -0.4000418547 -1.2189288290 -0.7052460521 + 12 H -2.1796597012 0.8207633033 0.7307391334 + 13 H -2.7341244171 -0.6369239637 -0.0848945912 + 14 H -2.0035612314 0.6673124257 -1.0126350126 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465794734 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855656 0.017631 0.045000 0.045085 0.068588 0.078452 + 0.078507 0.083298 0.083382 0.083385 0.084094 0.103226 + 0.103465 0.131791 0.135330 0.159985 0.160000 0.160000 + 0.160000 0.161720 0.206352 0.219568 0.223920 0.281897 + 0.284205 0.291428 0.349854 0.349855 0.349999 0.351135 + 0.352800 0.352800 0.352800 0.352801 0.352886 0.358862 + 1.205340 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000453 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015872 + Step Taken. Stepsize is 0.073675 + + Maximum Tolerance Cnvgd? + Gradient 0.003540 0.000300 NO + Displacement 0.044079 0.001200 NO + Energy change -0.000371 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.093549 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22877029 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540877 + C ( 3) 2.568648 1.547018 + C ( 4) 3.925976 2.568648 1.540877 + H ( 5) 1.086140 2.175611 3.509351 4.723673 + H ( 6) 1.085897 2.174242 2.819991 4.152073 1.760229 + H ( 7) 1.086101 2.178807 2.824961 4.310747 1.759725 1.759580 + H ( 8) 2.154066 1.088447 2.162926 2.683799 2.487251 2.498757 + H ( 9) 2.164371 1.088364 2.169318 2.911489 2.492591 3.065827 + H ( 10) 2.911489 2.169318 1.088364 2.164370 3.874291 3.314945 + H ( 11) 2.683799 2.162926 1.088447 2.154066 3.707514 2.501633 + H ( 12) 4.310748 2.824962 2.178807 1.086101 4.973171 4.763518 + H ( 13) 4.723673 3.509351 2.175611 1.086140 5.618917 4.838892 + H ( 14) 4.152072 2.819990 2.174242 1.085897 4.838892 4.225396 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061917 + H ( 9) 2.524167 1.750447 + H ( 10) 2.751161 3.049720 2.432802 + H ( 11) 2.966581 2.594278 3.049720 1.750447 + H ( 12) 4.643011 2.966583 2.751163 2.524166 3.061917 + H ( 13) 4.973170 3.707513 3.874292 2.492592 2.487250 1.759725 + H ( 14) 4.763516 2.501631 3.314944 3.065827 2.498758 1.759580 + H ( 13) + H ( 14) 1.760229 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3434175561 1.82e-01 + 2 -155.4411941565 1.09e-02 + 3 -155.4643756841 2.82e-03 + 4 -155.4658551697 3.28e-04 + 5 -155.4658742417 1.81e-05 + 6 -155.4658743079 3.25e-06 + 7 -155.4658743097 3.25e-07 + 8 -155.4658743098 5.00e-08 + 9 -155.4658743098 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4658743098 + Total energy in the final basis set = -155.4658743098 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9427 -0.8273 -0.7584 + -0.6095 -0.5552 -0.5466 -0.5356 -0.4847 -0.4704 -0.4322 -0.4303 + -0.4150 + -- Virtual -- + 0.6000 0.6170 0.6502 0.6838 0.6879 0.7353 0.7506 0.7535 + 0.7688 0.7786 0.7982 0.8010 0.8349 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177861 + 2 C -0.094793 + 3 C -0.094793 + 4 C -0.177861 + 5 H 0.057493 + 6 H 0.056462 + 7 H 0.056317 + 8 H 0.051022 + 9 H 0.051360 + 10 H 0.051360 + 11 H 0.051022 + 12 H 0.056317 + 13 H 0.057493 + 14 H 0.056462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0050 + Tot 0.0050 + Quadrupole Moments (Debye-Ang) + XX -27.3260 XY 0.1481 YY -26.7847 + XZ -0.0000 YZ 0.0000 ZZ -26.4612 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0162 XYZ -0.0636 + YYZ -0.2221 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7548 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.5534 XXXY 4.7960 XXYY -80.8209 + XYYY -0.0112 YYYY -78.0929 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0717 XYZZ -1.7221 YYZZ -19.4927 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0952 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002270 0.0005549 -0.0005549 0.0002270 0.0001129 -0.0001909 + 2 0.0003329 -0.0005165 0.0005165 -0.0003329 0.0000241 0.0000220 + 3 -0.0017007 0.0015894 0.0015894 -0.0017007 -0.0000432 -0.0000437 + 7 8 9 10 11 12 + 1 0.0000068 -0.0000979 0.0003208 -0.0003208 0.0000979 -0.0000068 + 2 0.0001248 0.0000087 -0.0000107 0.0000107 -0.0000087 -0.0001248 + 3 0.0000484 0.0001304 0.0000195 0.0000194 0.0001304 0.0000484 + 13 14 + 1 -0.0001129 0.0001909 + 2 -0.0000241 -0.0000220 + 3 -0.0000432 -0.0000437 + Max gradient component = 1.701E-03 + RMS gradient = 5.502E-04 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9591753622 -0.1223244801 -0.0771662713 + 2 C 0.5715081491 0.5212562341 0.1085386083 + 3 C -0.5715021468 -0.5212376819 0.1085496753 + 4 C -1.9591694986 0.1223390657 -0.0771678709 + 5 H 2.7364575933 0.6363036332 -0.0732291832 + 6 H 2.0084848819 -0.6553588306 -1.0219494336 + 7 H 2.1690345050 -0.8274440687 0.7218206058 + 8 H 0.4039910044 1.2326255093 -0.6980640487 + 9 H 0.5516093682 1.0841602771 1.0398172881 + 10 H -0.5516028934 -1.0841223951 1.0398400133 + 11 H -0.4039853441 -1.2326237031 -0.6980383012 + 12 H -2.1690295593 0.8274730418 0.7218060773 + 13 H -2.7364513886 -0.6362893340 -0.0732176100 + 14 H -2.0084785627 0.6553562618 -1.0219607259 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465874310 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018817 0.045072 0.078173 0.083422 0.084113 0.103226 + 0.103264 0.125474 0.160030 0.165688 0.198084 0.225031 + 0.283031 0.297403 0.349854 0.350082 0.351267 0.352800 + 0.352800 0.352801 0.352805 0.353136 0.361688 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000699 + Step Taken. Stepsize is 0.007667 + + Maximum Tolerance Cnvgd? + Gradient 0.000708 0.000300 NO + Displacement 0.005220 0.001200 NO + Energy change -0.000080 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011824 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23003120 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541389 + C ( 3) 2.567849 1.546417 + C ( 4) 3.925545 2.567849 1.541389 + H ( 5) 1.085998 2.175340 3.508125 4.722712 + H ( 6) 1.085859 2.175703 2.821093 4.153404 1.759925 + H ( 7) 1.086174 2.179607 2.823838 4.310267 1.759730 1.759049 + H ( 8) 2.154305 1.088561 2.163225 2.683690 2.487061 2.499712 + H ( 9) 2.166284 1.088341 2.167381 2.908621 2.493967 3.067939 + H ( 10) 2.908621 2.167381 1.088341 2.166284 3.870572 3.314386 + H ( 11) 2.683690 2.163225 1.088561 2.154305 3.707455 2.503532 + H ( 12) 4.310268 2.823840 2.179607 1.086174 4.971626 4.764562 + H ( 13) 4.722712 3.508125 2.175340 1.085998 5.617541 4.840174 + H ( 14) 4.153403 2.821092 2.175703 1.085859 4.840174 4.228074 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062458 + H ( 9) 2.526702 1.750626 + H ( 10) 2.747672 3.048979 2.429213 + H ( 11) 2.965564 2.595193 3.048979 1.750626 + H ( 12) 4.643143 2.965567 2.747673 2.526701 3.062458 + H ( 13) 4.971625 3.707455 3.870573 2.493967 2.487060 1.759730 + H ( 14) 4.764560 2.503530 3.314384 3.067939 2.499713 1.759049 + H ( 13) + H ( 14) 1.759925 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3428476868 1.82e-01 + 2 -155.4411985831 1.09e-02 + 3 -155.4643785607 2.82e-03 + 4 -155.4658581592 3.28e-04 + 5 -155.4658772212 1.81e-05 + 6 -155.4658772875 3.25e-06 + 7 -155.4658772893 3.26e-07 + 8 -155.4658772893 5.05e-08 + 9 -155.4658772893 6.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 0.00s + SCF energy in the final basis set = -155.4658772893 + Total energy in the final basis set = -155.4658772893 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6005 0.6170 0.6496 0.6834 0.6879 0.7356 0.7508 0.7535 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.094754 + 3 C -0.094754 + 4 C -0.177892 + 5 H 0.057473 + 6 H 0.056503 + 7 H 0.056270 + 8 H 0.050999 + 9 H 0.051399 + 10 H 0.051399 + 11 H 0.050999 + 12 H 0.056270 + 13 H 0.057473 + 14 H 0.056503 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0051 + Tot 0.0051 + Quadrupole Moments (Debye-Ang) + XX -27.3282 XY 0.1406 YY -26.7827 + XZ -0.0000 YZ 0.0000 ZZ -26.4609 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0284 XYZ -0.0629 + YYZ -0.2201 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4585 XXXY 4.8123 XXYY -80.8002 + XYYY 0.0397 YYYY -78.1196 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0532 XYZZ -1.7067 YYZZ -19.4973 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0928 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001182 0.0001291 -0.0001291 0.0001182 -0.0000627 0.0000421 + 2 0.0000807 -0.0003366 0.0003366 -0.0000807 -0.0000067 -0.0000711 + 3 -0.0020799 0.0019848 0.0019848 -0.0020799 -0.0000541 0.0000512 + 7 8 9 10 11 12 + 1 0.0000617 -0.0000553 -0.0000550 0.0000550 0.0000553 -0.0000617 + 2 0.0000134 0.0000876 -0.0000613 0.0000614 -0.0000876 -0.0000134 + 3 0.0000155 0.0000435 0.0000390 0.0000390 0.0000436 0.0000155 + 13 14 + 1 0.0000627 -0.0000421 + 2 0.0000067 0.0000711 + 3 -0.0000541 0.0000512 + Max gradient component = 2.080E-03 + RMS gradient = 6.346E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589327019 -0.1227540076 -0.0773219894 + 2 C 0.5709767787 0.5213924285 0.1085097027 + 3 C -0.5709707876 -0.5213739022 0.1085207150 + 4 C -1.9589268278 0.1227686000 -0.0773236213 + 5 H 2.7358029494 0.6360825183 -0.0717020041 + 6 H 2.0100398509 -0.6549094698 -1.0224615170 + 7 H 2.1684686538 -0.8291107086 0.7207561581 + 8 H 0.4041331521 1.2330601419 -0.6981240034 + 9 H 0.5486943366 1.0836272655 1.0401113960 + 10 H -0.5486878815 -1.0835894926 1.0401340159 + 11 H -0.4041275091 -1.2330582633 -0.6980983512 + 12 H -2.1684635823 0.8291397773 0.7207414998 + 13 H -2.7357967629 -0.6360681450 -0.0716902794 + 14 H -2.0100336015 0.6549067870 -1.0224728981 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465877289 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018702 0.036890 0.078080 0.083423 0.084096 0.108154 + 0.120377 0.160027 0.175570 0.202037 0.228937 0.285807 + 0.339142 0.350412 0.351308 0.352800 0.352800 0.352805 + 0.356180 0.397561 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000121 + Step Taken. Stepsize is 0.004434 + + Maximum Tolerance Cnvgd? + Gradient 0.000417 0.000300 NO + Displacement 0.003110 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22907694 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299357 1.82e-01 + 2 -155.4411992044 1.09e-02 + 3 -155.4643794490 2.82e-03 + 4 -155.4658590342 3.28e-04 + 5 -155.4658780929 1.81e-05 + 6 -155.4658781592 3.25e-06 + 7 -155.4658781610 3.26e-07 + 8 -155.4658781610 5.05e-08 + 9 -155.4658781610 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4658781610 + Total energy in the final basis set = -155.4658781610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878161 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -165.000 + Hessian updated using BFGS update + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014270 0.021030 0.045000 0.078110 0.083608 0.084149 + 0.108201 0.127426 0.160028 0.176120 0.199249 0.228687 + 0.284205 0.286498 0.348039 0.349854 0.349855 0.350740 + 0.351333 0.352800 0.352800 0.352801 0.352813 0.358687 + 0.472416 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000135 + Step Taken. Stepsize is 0.009222 + + Maximum Tolerance Cnvgd? + Gradient 0.000121 0.000300 YES + Displacement 0.006127 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Final energy is -155.465878160993 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088328 +H 1 1.088549 2 107.067581 +C 1 1.541211 2 109.735950 3 117.851747 0 +H 4 1.085857 1 110.596822 2 -177.681378 0 +H 4 1.086038 1 110.594630 2 -57.761215 0 +H 4 1.086175 1 110.901038 2 62.305745 0 +C 1 1.546698 2 109.468348 3 -118.178356 0 +H 8 1.088328 1 109.468351 2 -49.619024 0 +H 8 1.088549 1 109.134816 2 -166.500907 0 +C 8 1.541211 1 112.539433 2 72.690482 0 +H 11 1.085857 8 110.596822 1 60.160389 0 +H 11 1.086038 8 110.594631 1 -179.919445 0 +H 11 1.086175 8 110.901037 1 -59.852486 0 +$end + +PES scan, value: -165.0000 energy: -155.4658781610 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541211 + C ( 3) 2.568094 1.546698 + C ( 4) 3.925623 2.568095 1.541211 + H ( 5) 1.086038 2.175397 3.508523 4.723062 + H ( 6) 1.085857 2.175289 2.821277 4.153285 1.759990 + H ( 7) 1.086175 2.179344 2.823611 4.309931 1.759789 1.759151 + H ( 8) 2.153656 1.088549 2.163560 2.684421 2.486838 2.498397 + H ( 9) 2.166245 1.088328 2.167667 2.908782 2.493857 3.067692 + H ( 10) 2.908782 2.167667 1.088328 2.166245 3.870756 3.314591 + H ( 11) 2.684421 2.163560 1.088549 2.153656 3.708333 2.504282 + H ( 12) 4.309932 2.823612 2.179344 1.086175 4.971402 4.764036 + H ( 13) 4.723062 3.508523 2.175397 1.086038 5.618088 4.840570 + H ( 14) 4.153284 2.821276 2.175289 1.085857 4.840570 4.227447 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061898 + H ( 9) 2.526949 1.750661 + H ( 10) 2.747365 3.049352 2.429848 + H ( 11) 2.965804 2.595142 3.049352 1.750661 + H ( 12) 4.642688 2.965806 2.747366 2.526948 3.061898 + H ( 13) 4.971401 3.708332 3.870757 2.493858 2.486837 1.759789 + H ( 14) 4.764035 2.504280 3.314590 3.067692 2.498398 1.759151 + H ( 13) + H ( 14) 1.759990 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000045 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429299312 1.82e-01 + 2 -155.4411991999 1.09e-02 + 3 -155.4643794445 2.82e-03 + 4 -155.4658590296 3.28e-04 + 5 -155.4658780884 1.81e-05 + 6 -155.4658781546 3.25e-06 + 7 -155.4658781565 3.26e-07 + 8 -155.4658781565 5.05e-08 + 9 -155.4658781565 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4658781565 + Total energy in the final basis set = -155.4658781565 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6004 0.6171 0.6497 0.6835 0.6879 0.7356 0.7507 0.7536 + 0.7689 0.7783 0.7982 0.8008 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177883 + 2 C -0.094758 + 3 C -0.094758 + 4 C -0.177883 + 5 H 0.057478 + 6 H 0.056508 + 7 H 0.056263 + 8 H 0.050989 + 9 H 0.051403 + 10 H 0.051403 + 11 H 0.050989 + 12 H 0.056263 + 13 H 0.057478 + 14 H 0.056508 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0048 + Tot 0.0048 + Quadrupole Moments (Debye-Ang) + XX -27.3283 XY 0.1432 YY -26.7834 + XZ -0.0000 YZ 0.0000 ZZ -26.4604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0299 XYZ -0.0634 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7593 + Hexadecapole Moments (Debye-Ang^3) + XXXX -421.4821 XXXY 4.8019 XXYY -80.8053 + XYYY 0.0168 YYYY -78.1157 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0591 XYZZ -1.7128 YYZZ -19.4968 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -50.0929 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001835 0.0003239 -0.0003239 0.0001835 -0.0000156 0.0000002 + 2 0.0001945 -0.0003230 0.0003231 -0.0001945 0.0000047 -0.0000492 + 3 -0.0021100 0.0020448 0.0020448 -0.0021100 -0.0000533 0.0000375 + 7 8 9 10 11 12 + 1 0.0000240 0.0000398 -0.0000440 0.0000441 -0.0000398 -0.0000240 + 2 0.0000267 0.0000596 -0.0000541 0.0000541 -0.0000596 -0.0000267 + 3 0.0000349 0.0000228 0.0000231 0.0000231 0.0000229 0.0000349 + 13 14 + 1 0.0000156 -0.0000002 + 2 -0.0000047 0.0000492 + 3 -0.0000533 0.0000375 + Max gradient component = 2.110E-03 + RMS gradient = 6.523E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9589842425 -0.1225575290 -0.0772135156 + 2 C 0.5711420801 0.5214194063 0.1085824189 + 3 C -0.5711360908 -0.5214008908 0.1085933833 + 4 C -1.9589783702 0.1225721298 -0.0772151471 + 5 H 2.7360790157 0.6361011998 -0.0709936940 + 6 H 2.0099785289 -0.6540845384 -1.0227107306 + 7 H 2.1681053369 -0.8294239566 0.7205231003 + 8 H 0.4048397348 1.2328016152 -0.6983983148 + 9 H 0.5487332074 1.0839635579 1.0399786162 + 10 H -0.5487267610 -1.0839258750 1.0400011407 + 11 H -0.4048340860 -1.2327996883 -0.6983727816 + 12 H -2.1681001838 0.8294531447 0.7205083519 + 13 H -2.7360728497 -0.6360867789 -0.0709818380 + 14 H -2.0099723343 0.6540817327 -1.0227221661 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878156 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -165.000 -150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053755 0.068490 0.078424 + 0.078437 0.083227 0.083227 0.083459 0.083459 0.103353 + 0.103355 0.120716 0.131895 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.279338 + 0.284119 0.284119 0.349809 0.349809 0.350066 0.350066 + 0.352585 0.352585 0.352746 0.352746 0.352958 0.352958 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03603309 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03042344 + Step Taken. Stepsize is 0.253335 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253327 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.858601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.43157457 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541176 + C ( 3) 2.565805 1.546677 + C ( 4) 3.872715 2.565805 1.541176 + H ( 5) 1.086049 2.175433 3.506531 4.673136 + H ( 6) 1.085869 2.175145 2.798302 4.001234 1.760026 + H ( 7) 1.086157 2.179307 2.840956 4.329465 1.759772 1.759193 + H ( 8) 2.075343 1.088527 2.163576 2.636644 2.403945 2.399686 + H ( 9) 2.238551 1.088338 2.163098 2.961959 2.573258 3.117249 + H ( 10) 2.961958 2.163098 1.088338 2.238551 3.919262 3.361462 + H ( 11) 2.636644 2.163576 1.088527 2.075343 3.665864 2.441238 + H ( 12) 4.329466 2.840957 2.179307 1.086157 4.994776 4.676738 + H ( 13) 4.673136 3.506531 2.175433 1.086049 5.570705 4.687999 + H ( 14) 4.001233 2.798301 2.175145 1.085869 4.687999 3.949226 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003757 + H ( 9) 2.621020 1.752849 + H ( 10) 2.835707 3.046368 2.419444 + H ( 11) 2.909930 2.593694 3.046368 1.752849 + H ( 12) 4.764555 2.909932 2.835708 2.621019 3.003757 + H ( 13) 4.994775 3.665864 3.919262 2.573258 2.403945 1.759772 + H ( 14) 4.676737 2.441237 3.361461 3.117249 2.399687 1.759193 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3468901285 1.82e-01 + 2 -155.4347158462 1.09e-02 + 3 -155.4579058707 2.82e-03 + 4 -155.4593909480 3.24e-04 + 5 -155.4594095661 1.86e-05 + 6 -155.4594096381 3.40e-06 + 7 -155.4594096402 4.55e-07 + 8 -155.4594096402 7.88e-08 + 9 -155.4594096402 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4594096402 + Total energy in the final basis set = -155.4594096402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0319 -11.0319 -1.0275 -0.9424 -0.8276 -0.7579 + -0.6099 -0.5550 -0.5475 -0.5337 -0.4848 -0.4763 -0.4325 -0.4248 + -0.4105 + -- Virtual -- + 0.5956 0.6172 0.6350 0.6838 0.6967 0.7339 0.7520 0.7620 + 0.7694 0.7708 0.7954 0.8013 0.8459 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176393 + 2 C -0.096452 + 3 C -0.096452 + 4 C -0.176393 + 5 H 0.057208 + 6 H 0.058339 + 7 H 0.054139 + 8 H 0.049492 + 9 H 0.053668 + 10 H 0.053668 + 11 H 0.049492 + 12 H 0.054139 + 13 H 0.057208 + 14 H 0.058339 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0466 + Tot 0.0466 + Quadrupole Moments (Debye-Ang) + XX -27.3946 XY 0.1825 YY -26.8199 + XZ -0.0000 YZ 0.0000 ZZ -26.3782 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7993 XYZ -0.2294 + YYZ -0.5821 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3443 + Hexadecapole Moments (Debye-Ang^3) + XXXX -412.3403 XXXY 3.8609 XXYY -79.0696 + XYYY -0.7675 YYYY -77.5228 XXXZ -0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -77.6247 XYZZ -1.6668 YYZZ -20.1935 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.0862 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0050007 0.0040746 -0.0040746 0.0050007 -0.0001599 0.0021506 + 2 0.0031199 -0.0031484 0.0031489 -0.0031203 0.0000239 -0.0010955 + 3 -0.0188349 0.0236844 0.0236844 -0.0188348 -0.0001344 -0.0003807 + 7 8 9 10 11 12 + 1 -0.0022197 0.0098333 -0.0101755 0.0101755 -0.0098333 0.0022197 + 2 0.0010317 -0.0042447 0.0029061 -0.0029061 0.0042446 -0.0010317 + 3 0.0008370 -0.0044732 -0.0006983 -0.0006982 -0.0044733 0.0008370 + 13 14 + 1 0.0001599 -0.0021506 + 2 -0.0000239 0.0010955 + 3 -0.0001344 -0.0003807 + Max gradient component = 2.368E-02 + RMS gradient = 7.675E-03 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9328194822 -0.1170450260 -0.1342727093 + 2 C 0.5755818451 0.5165003187 0.2287028852 + 3 C -0.5755757987 -0.5164793553 0.2287137375 + 4 C -1.9328136348 0.1170584687 -0.1342742499 + 5 H 2.7108537770 0.6399114595 -0.1686549306 + 6 H 1.8821138454 -0.5972929029 -1.1068481354 + 7 H 2.2194661638 -0.8655658766 0.5987258756 + 8 H 0.4164772016 1.2281556570 -0.5794574822 + 9 H 0.5518058780 1.0765613899 1.1615723043 + 10 H -0.5517993980 -1.0765212511 1.1615946588 + 11 H -0.4164714841 -1.2281513052 -0.5794320720 + 12 H -2.2194611528 0.8655926874 0.5987103559 + 13 H -2.7108474433 -0.6398991359 -0.1686428876 + 14 H -1.8821078106 0.5972884013 -1.1068585268 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459409640 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.485 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927992 0.045000 0.045000 0.061058 0.068490 0.078437 + 0.078622 0.083227 0.083270 0.083459 0.083833 0.103354 + 0.103355 0.131895 0.145885 0.160000 0.181264 0.219560 + 0.220268 0.279857 0.284119 0.284845 0.349809 0.349881 + 0.350066 0.350453 0.352585 0.352687 0.352746 0.352749 + 0.352958 0.353174 1.087687 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066654 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409314 + Step Taken. Stepsize is 0.169707 + + Maximum Tolerance Cnvgd? + Gradient 0.029654 0.000300 NO + Displacement 0.132319 0.001200 NO + Energy change 0.006469 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185463 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26697083 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.573654 1.549193 + C ( 4) 3.881486 2.573654 1.542988 + H ( 5) 1.086145 2.177332 3.513240 4.680254 + H ( 6) 1.085167 2.163227 2.790741 3.989297 1.761213 + H ( 7) 1.086864 2.194636 2.865629 4.355355 1.758176 1.759132 + H ( 8) 2.103133 1.089395 2.149529 2.611384 2.434470 2.413729 + H ( 9) 2.214767 1.087242 2.182629 3.003953 2.544422 3.090670 + H ( 10) 3.003953 2.182629 1.087242 2.214767 3.960770 3.389347 + H ( 11) 2.611384 2.149529 1.089395 2.103133 3.642056 2.405309 + H ( 12) 4.355355 2.865631 2.194636 1.086864 5.019568 4.678553 + H ( 13) 4.680254 3.513240 2.177332 1.086145 5.576405 4.674235 + H ( 14) 3.989297 2.790740 2.163227 1.085167 4.674236 3.913466 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.034460 + H ( 9) 2.611656 1.749500 + H ( 10) 2.905112 3.043073 2.448094 + H ( 11) 2.888252 2.587866 3.043073 1.749500 + H ( 12) 4.812815 2.888254 2.905113 2.611655 3.034460 + H ( 13) 5.019567 3.642056 3.960771 2.544423 2.434469 1.758176 + H ( 14) 4.678552 2.405308 3.389346 3.090670 2.413730 1.759132 + H ( 13) + H ( 14) 1.761213 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376474996 1.82e-01 + 2 -155.4370994833 1.09e-02 + 3 -155.4603270231 2.83e-03 + 4 -155.4618154544 3.26e-04 + 5 -155.4618343831 1.85e-05 + 6 -155.4618344527 3.36e-06 + 7 -155.4618344546 3.92e-07 + 8 -155.4618344547 6.62e-08 + 9 -155.4618344547 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4618344547 + Total energy in the final basis set = -155.4618344547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0320 -11.0320 -1.0266 -0.9421 -0.8277 -0.7583 + -0.6093 -0.5541 -0.5473 -0.5342 -0.4840 -0.4735 -0.4332 -0.4257 + -0.4139 + -- Virtual -- + 0.5931 0.6187 0.6430 0.6816 0.6912 0.7337 0.7522 0.7575 + 0.7689 0.7700 0.7940 0.8050 0.8449 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176833 + 2 C -0.095983 + 3 C -0.095983 + 4 C -0.176833 + 5 H 0.057377 + 6 H 0.057446 + 7 H 0.055077 + 8 H 0.049931 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.049931 + 12 H 0.055077 + 13 H 0.057377 + 14 H 0.057446 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0429 + Tot 0.0429 + Quadrupole Moments (Debye-Ang) + XX -27.3246 XY 0.1609 YY -26.7997 + XZ -0.0000 YZ 0.0000 ZZ -26.4471 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5256 XYZ -0.2168 + YYZ -0.6049 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3954 + Hexadecapole Moments (Debye-Ang^3) + XXXX -413.4857 XXXY 3.6419 XXYY -79.2356 + XYYY -0.8315 YYYY -77.3729 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0002 + XXZZ -78.0850 XYZZ -1.5432 YYZZ -20.2806 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -54.2209 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018515 0.0038718 -0.0038718 0.0018515 0.0002008 -0.0004663 + 2 0.0017314 -0.0030649 0.0030653 -0.0017316 -0.0001713 -0.0000616 + 3 -0.0116162 0.0166300 0.0166300 -0.0116162 0.0001717 0.0003285 + 7 8 9 10 11 12 + 1 0.0005688 0.0039501 -0.0051787 0.0051787 -0.0039501 -0.0005688 + 2 -0.0000261 -0.0028788 0.0027280 -0.0027280 0.0028787 0.0000261 + 3 0.0001046 -0.0038439 -0.0017747 -0.0017747 -0.0038439 0.0001046 + 13 14 + 1 -0.0002008 0.0004663 + 2 0.0001713 0.0000616 + 3 0.0001717 0.0003285 + Max gradient component = 1.663E-02 + RMS gradient = 4.972E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9371826090 -0.1175465487 -0.1358640142 + 2 C 0.5788003257 0.5147854245 0.2326017116 + 3 C -0.5787942751 -0.5147643855 0.2326125020 + 4 C -1.9371767674 0.1175599556 -0.1358655765 + 5 H 2.7135407258 0.6409320327 -0.1769659027 + 6 H 1.8661413068 -0.5885021511 -1.1109237102 + 7 H 2.2426374880 -0.8725608130 0.5838057026 + 8 H 0.3842136404 1.2355771569 -0.5607308236 + 9 H 0.5963817191 1.0689560949 1.1678449158 + 10 H -0.5963752397 -1.0689158715 1.1678670834 + 11 H -0.3842078961 -1.2355723863 -0.5607053393 + 12 H -2.2426324435 0.8725873805 0.5837899907 + 13 H -2.7135343949 -0.6409198754 -0.1769537374 + 14 H -1.8661353274 0.5884975157 -1.1109339786 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461834455 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910301 0.034799 0.045000 0.045047 0.068490 0.078381 + 0.078437 0.083227 0.083287 0.083459 0.084190 0.103200 + 0.103355 0.124732 0.131895 0.159978 0.160000 0.210736 + 0.219560 0.219599 0.279728 0.284119 0.291571 0.349809 + 0.349903 0.350066 0.351294 0.352585 0.352741 0.352746 + 0.352784 0.352958 0.357335 1.116261 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00262604 + Step Taken. Stepsize is 0.257180 + + Maximum Tolerance Cnvgd? + Gradient 0.008398 0.000300 NO + Displacement 0.186581 0.001200 NO + Energy change -0.002425 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.223634 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23097751 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540689 + C ( 3) 2.578129 1.550090 + C ( 4) 3.885833 2.578129 1.540689 + H ( 5) 1.086098 2.172758 3.515074 4.684625 + H ( 6) 1.085845 2.168326 2.812898 4.008825 1.759503 + H ( 7) 1.086158 2.186314 2.856458 4.345871 1.761124 1.759400 + H ( 8) 2.132887 1.088821 2.146969 2.598451 2.463653 2.459350 + H ( 9) 2.178117 1.087908 2.192877 3.043200 2.497119 3.070652 + H ( 10) 3.043200 2.192876 1.087908 2.178117 3.988100 3.451167 + H ( 11) 2.598451 2.146969 1.088821 2.132887 3.636575 2.422074 + H ( 12) 4.345872 2.856459 2.186314 1.086158 5.004980 4.682928 + H ( 13) 4.684624 3.515074 2.172758 1.086098 5.581146 4.700811 + H ( 14) 4.008824 2.812897 2.168326 1.085845 4.700811 3.940799 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051875 + H ( 9) 2.561265 1.746285 + H ( 10) 2.940903 3.035675 2.442545 + H ( 11) 2.840598 2.625391 3.035675 1.746285 + H ( 12) 4.795218 2.840599 2.940904 2.561265 3.051875 + H ( 13) 5.004978 3.636575 3.988100 2.497120 2.463652 1.761124 + H ( 14) 4.682927 2.422073 3.451166 3.070652 2.459351 1.759400 + H ( 13) + H ( 14) 1.759503 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413933914 1.82e-01 + 2 -155.4387506896 1.09e-02 + 3 -155.4619637295 2.83e-03 + 4 -155.4634486076 3.29e-04 + 5 -155.4634678615 1.84e-05 + 6 -155.4634679296 3.38e-06 + 7 -155.4634679316 3.54e-07 + 8 -155.4634679316 5.62e-08 + 9 -155.4634679316 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 0.00s + SCF energy in the final basis set = -155.4634679316 + Total energy in the final basis set = -155.4634679316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0319 -11.0319 -1.0265 -0.9429 -0.8275 -0.7585 + -0.6081 -0.5546 -0.5510 -0.5323 -0.4840 -0.4722 -0.4316 -0.4273 + -0.4159 + -- Virtual -- + 0.5947 0.6167 0.6478 0.6828 0.6886 0.7324 0.7495 0.7514 + 0.7697 0.7790 0.7946 0.8091 0.8428 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177260 + 2 C -0.095816 + 3 C -0.095816 + 4 C -0.177260 + 5 H 0.057521 + 6 H 0.056579 + 7 H 0.056096 + 8 H 0.050738 + 9 H 0.052142 + 10 H 0.052142 + 11 H 0.050738 + 12 H 0.056096 + 13 H 0.057521 + 14 H 0.056579 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0184 + Tot 0.0184 + Quadrupole Moments (Debye-Ang) + XX -27.2888 XY 0.1618 YY -26.7736 + XZ -0.0000 YZ 0.0000 ZZ -26.4876 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2404 XYZ -0.1370 + YYZ -0.5224 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9675 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.9523 XXXY 3.4431 XXYY -79.3349 + XYYY -1.1702 YYYY -77.0527 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1740 XYZZ -1.6017 YYZZ -20.4034 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0922 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007709 0.0037032 -0.0037032 0.0007709 -0.0001705 -0.0004028 + 2 0.0013987 -0.0046057 0.0046058 -0.0013988 0.0002043 0.0001305 + 3 -0.0040356 0.0075077 0.0075076 -0.0040356 -0.0003715 -0.0001348 + 7 8 9 10 11 12 + 1 0.0001259 -0.0002854 0.0000819 -0.0000819 0.0002854 -0.0001259 + 2 -0.0000282 -0.0015039 0.0023104 -0.0023104 0.0015039 0.0000282 + 3 -0.0002579 -0.0013905 -0.0013173 -0.0013173 -0.0013905 -0.0002579 + 13 14 + 1 0.0001705 0.0004028 + 2 -0.0002043 -0.0001305 + 3 -0.0003715 -0.0001348 + Max gradient component = 7.508E-03 + RMS gradient = 2.410E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9395103634 -0.1150414547 -0.1433999785 + 2 C 0.5812050129 0.5127472123 0.2234937731 + 3 C -0.5811989662 -0.5127263592 0.2235044654 + 4 C -1.9395045239 0.1150547113 -0.1434015066 + 5 H 2.7149915669 0.6450925102 -0.1642152761 + 6 H 1.8855904711 -0.5718717048 -1.1269947042 + 7 H 2.2301788070 -0.8802378160 0.5705501674 + 8 H 0.3588345103 1.2627020703 -0.5339037485 + 9 H 0.6437835598 1.0378321221 1.1742377028 + 10 H -0.6437770857 -1.0377918579 1.1742591426 + 11 H -0.3588287441 -1.2626966669 -0.5338778404 + 12 H -2.2301736658 0.8802642387 0.5705342430 + 13 H -2.7149852808 -0.6450800899 -0.1642028674 + 14 H -1.8855845543 0.5718666140 -1.1270047493 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463467932 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.002 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878708 0.022040 0.045000 0.045039 0.068490 0.078437 + 0.078715 0.083227 0.083293 0.083459 0.084179 0.103355 + 0.103797 0.131895 0.146531 0.159990 0.160000 0.160000 + 0.160568 0.214529 0.219560 0.227040 0.280511 0.284119 + 0.291719 0.349809 0.349904 0.350066 0.351312 0.352585 + 0.352744 0.352746 0.352784 0.352958 0.357311 1.172273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00067946 + Step Taken. Stepsize is 0.158813 + + Maximum Tolerance Cnvgd? + Gradient 0.005076 0.000300 NO + Displacement 0.090208 0.001200 NO + Energy change -0.001633 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161126 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.19191360 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542163 + C ( 3) 2.576566 1.549930 + C ( 4) 3.884670 2.576566 1.542163 + H ( 5) 1.086052 2.174798 3.514786 4.688468 + H ( 6) 1.085657 2.173171 2.824460 4.017068 1.759368 + H ( 7) 1.086398 2.185281 2.842179 4.333966 1.759931 1.759029 + H ( 8) 2.147657 1.088909 2.157946 2.601509 2.480411 2.483370 + H ( 9) 2.168765 1.087875 2.183138 3.046688 2.488669 3.066880 + H ( 10) 3.046688 2.183138 1.087875 2.168765 3.980979 3.477939 + H ( 11) 2.601509 2.157946 1.088909 2.147657 3.647253 2.448109 + H ( 12) 4.333967 2.842180 2.185281 1.086398 4.992891 4.678492 + H ( 13) 4.688468 3.514786 2.174798 1.086052 5.588541 4.722463 + H ( 14) 4.017068 2.824459 2.173171 1.085657 4.722463 3.950730 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061388 + H ( 9) 2.543682 1.746531 + H ( 10) 2.937432 3.028068 2.400217 + H ( 11) 2.812060 2.671902 3.028068 1.746531 + H ( 12) 4.780261 2.812061 2.937433 2.543682 3.061388 + H ( 13) 4.992890 3.647253 3.980979 2.488670 2.480410 1.759931 + H ( 14) 4.678491 2.448108 3.477938 3.066880 2.483371 1.759029 + H ( 13) + H ( 14) 1.759368 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368382783 1.82e-01 + 2 -155.4392031932 1.09e-02 + 3 -155.4624028559 2.83e-03 + 4 -155.4638880456 3.31e-04 + 5 -155.4639074314 1.84e-05 + 6 -155.4639074992 3.39e-06 + 7 -155.4639075012 3.48e-07 + 8 -155.4639075012 5.44e-08 + 9 -155.4639075012 6.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639075012 + Total energy in the final basis set = -155.4639075012 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9424 -0.8278 -0.7585 + -0.6072 -0.5543 -0.5522 -0.5313 -0.4839 -0.4724 -0.4306 -0.4290 + -0.4152 + -- Virtual -- + 0.5972 0.6156 0.6461 0.6823 0.6882 0.7301 0.7475 0.7513 + 0.7700 0.7821 0.7942 0.8097 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177312 + 2 C -0.095683 + 3 C -0.095683 + 4 C -0.177312 + 5 H 0.057337 + 6 H 0.056421 + 7 H 0.056209 + 8 H 0.051125 + 9 H 0.051903 + 10 H 0.051903 + 11 H 0.051125 + 12 H 0.056209 + 13 H 0.057337 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -27.2818 XY 0.1370 YY -26.7647 + XZ -0.0000 YZ 0.0000 ZZ -26.4951 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0885 XYZ -0.1103 + YYZ -0.4615 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6161 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.6779 XXXY 3.2406 XXYY -79.3661 + XYYY -1.4265 YYYY -77.0320 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.1650 XYZZ -1.6580 YYZZ -20.5717 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0447 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001681 0.0011217 -0.0011217 0.0001681 -0.0001101 -0.0001195 + 2 0.0003327 -0.0026849 0.0026850 -0.0003327 0.0000186 0.0001211 + 3 -0.0028216 0.0041324 0.0041323 -0.0028216 -0.0001712 0.0001361 + 7 8 9 10 11 12 + 1 0.0004892 -0.0009225 0.0005979 -0.0005979 0.0009224 -0.0004892 + 2 -0.0001851 -0.0001065 0.0009994 -0.0009994 0.0001065 0.0001851 + 3 -0.0001449 -0.0003510 -0.0007798 -0.0007798 -0.0003510 -0.0001449 + 13 14 + 1 0.0001101 0.0001195 + 2 -0.0000186 -0.0001211 + 3 -0.0001713 0.0001361 + Max gradient component = 4.132E-03 + RMS gradient = 1.327E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9390793569 -0.1124595413 -0.1505239160 + 2 C 0.5791543046 0.5149415986 0.2172233953 + 3 C -0.5791482657 -0.5149209022 0.2172340897 + 4 C -1.9390735143 0.1124726738 -0.1505254030 + 5 H 2.7192753861 0.6430508923 -0.1477654943 + 6 H 1.8964644076 -0.5527234496 -1.1419892429 + 7 H 2.2178315119 -0.8910302012 0.5540226787 + 8 H 0.3526319617 1.2885749390 -0.5148297565 + 9 H 0.6488853713 1.0095806037 1.1836303083 + 10 H -0.6488789131 -1.0095402541 1.1836510922 + 11 H -0.3526261905 -1.2885691242 -0.5148034200 + 12 H -2.2178262627 0.8910564352 0.5540064770 + 13 H -2.7192691628 -0.6430381029 -0.1477529888 + 14 H -1.8964585205 0.5527179623 -1.1419989963 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463907501 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848278 0.017120 0.045000 0.045080 0.068490 0.078437 + 0.078613 0.083227 0.083369 0.083459 0.084073 0.103355 + 0.103845 0.131895 0.136649 0.159989 0.160000 0.160000 + 0.160000 0.161480 0.206815 0.219560 0.221270 0.281765 + 0.284119 0.296784 0.349809 0.350044 0.350066 0.351253 + 0.352585 0.352746 0.352783 0.352803 0.352958 0.358699 + 1.219086 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000618 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017944 + Step Taken. Stepsize is 0.079145 + + Maximum Tolerance Cnvgd? + Gradient 0.004117 0.000300 NO + Displacement 0.039369 0.001200 NO + Energy change -0.000440 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.096419 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23169483 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540836 + C ( 3) 2.575063 1.551268 + C ( 4) 3.881104 2.575063 1.540836 + H ( 5) 1.086206 2.175160 3.515050 4.689470 + H ( 6) 1.085880 2.173119 2.829107 4.017383 1.760519 + H ( 7) 1.086193 2.179836 2.828676 4.319733 1.759951 1.759786 + H ( 8) 2.148795 1.088296 2.167830 2.608941 2.483682 2.487916 + H ( 9) 2.164811 1.088124 2.175437 3.043761 2.487195 3.065018 + H ( 10) 3.043761 2.175437 1.088124 2.164811 3.972014 3.488290 + H ( 11) 2.608941 2.167830 1.088296 2.148795 3.659007 2.467076 + H ( 12) 4.319733 2.828677 2.179836 1.086193 4.980019 4.667651 + H ( 13) 4.689469 3.515050 2.175160 1.086206 5.592647 4.732668 + H ( 14) 4.017382 2.829106 2.173119 1.085880 4.732668 3.949980 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058855 + H ( 9) 2.531935 1.748175 + H ( 10) 2.925207 3.024575 2.369766 + H ( 11) 2.798106 2.699822 3.024575 1.748175 + H ( 12) 4.760172 2.798107 2.925207 2.531934 3.058855 + H ( 13) 4.980018 3.659007 3.972015 2.487195 2.483681 1.759951 + H ( 14) 4.667650 2.467075 3.488289 3.065018 2.487916 1.759786 + H ( 13) + H ( 14) 1.760519 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3389374471 1.82e-01 + 2 -155.4393267955 1.09e-02 + 3 -155.4624927584 2.82e-03 + 4 -155.4639756493 3.29e-04 + 5 -155.4639948603 1.82e-05 + 6 -155.4639949274 3.33e-06 + 7 -155.4639949293 3.44e-07 + 8 -155.4639949293 5.31e-08 + 9 -155.4639949293 6.45e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4639949293 + Total energy in the final basis set = -155.4639949293 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9427 -0.8274 -0.7584 + -0.6072 -0.5545 -0.5532 -0.5311 -0.4834 -0.4727 -0.4304 -0.4297 + -0.4146 + -- Virtual -- + 0.5984 0.6160 0.6448 0.6829 0.6889 0.7289 0.7468 0.7505 + 0.7706 0.7844 0.7945 0.8094 0.8421 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095701 + 3 C -0.095701 + 4 C -0.177253 + 5 H 0.057291 + 6 H 0.056411 + 7 H 0.056214 + 8 H 0.051297 + 9 H 0.051741 + 10 H 0.051741 + 11 H 0.051297 + 12 H 0.056214 + 13 H 0.057291 + 14 H 0.056411 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0091 + Tot 0.0091 + Quadrupole Moments (Debye-Ang) + XX -27.2974 XY 0.1432 YY -26.7693 + XZ -0.0000 YZ 0.0000 ZZ -26.4850 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0171 XYZ -0.1070 + YYZ -0.4269 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4142 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0635 XXXY 3.0757 XXYY -79.3092 + XYYY -1.7381 YYYY -76.9873 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0707 XYZZ -1.7518 YYZZ -20.6656 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0226 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006501 0.0012117 -0.0012117 0.0006501 0.0000614 -0.0002238 + 2 0.0006885 -0.0012210 0.0012211 -0.0006885 0.0000747 0.0000419 + 3 -0.0024506 0.0023176 0.0023176 -0.0024506 -0.0000290 -0.0000568 + 7 8 9 10 11 12 + 1 0.0000003 -0.0000427 0.0003501 -0.0003501 0.0000427 -0.0000003 + 2 0.0000886 0.0000486 0.0000398 -0.0000398 -0.0000486 -0.0000886 + 3 0.0000769 0.0001527 -0.0000109 -0.0000108 0.0001527 0.0000769 + 13 14 + 1 -0.0000614 0.0002238 + 2 -0.0000747 -0.0000419 + 3 -0.0000290 -0.0000568 + Max gradient component = 2.451E-03 + RMS gradient = 8.581E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9374719875 -0.1093354076 -0.1543708138 + 2 C 0.5784359927 0.5167533251 0.2133358346 + 3 C -0.5784299661 -0.5167327385 0.2133465274 + 4 C -1.9374661385 0.1093484797 -0.1543722492 + 5 H 2.7216091585 0.6421002807 -0.1365459381 + 6 H 1.8999536239 -0.5392360696 -1.1508212846 + 7 H 2.2049917495 -0.8959964886 0.5452098652 + 8 H 0.3559782348 1.3021326923 -0.5064416889 + 9 H 0.6467610046 0.9928201387 1.1894020166 + 10 H -0.6467545704 -0.9927797670 1.1894223877 + 11 H -0.3559724768 -1.3021266930 -0.5064151632 + 12 H -2.2049863873 0.8960226711 0.5451935015 + 13 H -2.7216029887 -0.6420872095 -0.1365333309 + 14 H -1.8999477531 0.5392303157 -1.1508308408 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463994929 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018411 0.045098 0.077921 0.083320 0.084029 0.103511 + 0.129065 0.159994 0.164986 0.198384 0.220764 0.282724 + 0.308757 0.350127 0.351409 0.352779 0.353048 0.362231 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.007968 + + Maximum Tolerance Cnvgd? + Gradient 0.001019 0.000300 NO + Displacement 0.005589 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011442 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21724570 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541723 + C ( 3) 2.574850 1.550659 + C ( 4) 3.881658 2.574850 1.541723 + H ( 5) 1.086071 2.175662 3.514568 4.689848 + H ( 6) 1.085810 2.175020 2.830777 4.019766 1.760043 + H ( 7) 1.086220 2.180841 2.828284 4.320254 1.759748 1.759083 + H ( 8) 2.149367 1.088376 2.167630 2.608754 2.484450 2.489376 + H ( 9) 2.167116 1.088065 2.173356 3.041471 2.489622 3.067513 + H ( 10) 3.041471 2.173356 1.088065 2.167116 3.969042 3.488133 + H ( 11) 2.608754 2.167630 1.088376 2.149367 3.658779 2.468798 + H ( 12) 4.320255 2.828284 2.180841 1.086220 4.980111 4.669710 + H ( 13) 4.689848 3.514568 2.175662 1.086071 5.592829 4.735252 + H ( 14) 4.019766 2.830776 2.175020 1.085810 4.735252 3.954100 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059556 + H ( 9) 2.534650 1.748498 + H ( 10) 2.922575 3.023474 2.365659 + H ( 11) 2.797494 2.699547 3.023474 1.748498 + H ( 12) 4.761109 2.797495 2.922575 2.534649 3.059556 + H ( 13) 4.980110 3.658778 3.969042 2.489622 2.484449 1.759748 + H ( 14) 4.669709 2.468797 3.488132 3.067513 2.489377 1.759083 + H ( 13) + H ( 14) 1.760043 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375375148 1.82e-01 + 2 -155.4393275767 1.09e-02 + 3 -155.4624953549 2.82e-03 + 4 -155.4639788112 3.29e-04 + 5 -155.4639980122 1.83e-05 + 6 -155.4639980794 3.33e-06 + 7 -155.4639980813 3.46e-07 + 8 -155.4639980813 5.37e-08 + 9 -155.4639980813 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4639980813 + Total energy in the final basis set = -155.4639980813 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0318 -1.0262 -0.9425 -0.8277 -0.7584 + -0.6071 -0.5544 -0.5530 -0.5309 -0.4835 -0.4729 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5986 0.6162 0.6442 0.6825 0.6889 0.7289 0.7470 0.7509 + 0.7706 0.7840 0.7943 0.8092 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177301 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177301 + 5 H 0.057281 + 6 H 0.056457 + 7 H 0.056167 + 8 H 0.051282 + 9 H 0.051783 + 10 H 0.051783 + 11 H 0.051282 + 12 H 0.056167 + 13 H 0.057281 + 14 H 0.056457 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0090 + Tot 0.0090 + Quadrupole Moments (Debye-Ang) + XX -27.2964 XY 0.1345 YY -26.7698 + XZ -0.0000 YZ 0.0000 ZZ -26.4831 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0367 XYZ -0.1047 + YYZ -0.4271 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4113 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.1065 XXXY 3.0972 XXYY -79.3246 + XYYY -1.6887 YYYY -76.9998 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0838 XYZZ -1.7384 YYZZ -20.6690 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0266 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003819 0.0006765 -0.0006765 0.0003818 -0.0000407 0.0000662 + 2 0.0004491 -0.0010335 0.0010335 -0.0004492 -0.0000229 -0.0000604 + 3 -0.0029386 0.0028580 0.0028580 -0.0029386 -0.0000526 0.0000430 + 7 8 9 10 11 12 + 1 0.0000560 -0.0000681 -0.0000642 0.0000642 0.0000681 -0.0000560 + 2 0.0000214 0.0000651 -0.0000610 0.0000610 -0.0000651 -0.0000214 + 3 -0.0000094 0.0000649 0.0000347 0.0000347 0.0000649 -0.0000094 + 13 14 + 1 0.0000408 -0.0000662 + 2 0.0000229 0.0000604 + 3 -0.0000526 0.0000430 + Max gradient component = 2.939E-03 + RMS gradient = 9.441E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9377305428 -0.1096699606 -0.1545480421 + 2 C 0.5779574512 0.5168315123 0.2134503872 + 3 C -0.5779514419 -0.5168109350 0.2134610633 + 4 C -1.9377247112 0.1096830323 -0.1545494904 + 5 H 2.7218240529 0.6415865867 -0.1355170204 + 6 H 1.9020993988 -0.5392213462 -1.1511419276 + 7 H 2.2050549401 -0.8970851982 0.5443002569 + 8 H 0.3557084069 1.3020635499 -0.5066738868 + 9 H 0.6437328098 0.9923396864 1.1898982951 + 10 H -0.6437263434 -0.9922993383 1.1899186332 + 11 H -0.3557026062 -1.3020575370 -0.5066473969 + 12 H -2.2050495600 0.8971113963 0.5442838454 + 13 H -2.7218179241 -0.6415734616 -0.1355043833 + 14 H -1.9020935451 0.5392155423 -1.1511515099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998081 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018007 0.040378 0.077069 0.083210 0.084063 0.109639 + 0.124088 0.159997 0.172577 0.200321 0.220790 0.285935 + 0.347153 0.350412 0.351478 0.352784 0.356655 0.416380 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003997 + + Maximum Tolerance Cnvgd? + Gradient 0.000479 0.000300 NO + Displacement 0.002721 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003717 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22202729 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848770 1.82e-01 + 2 -155.4393295919 1.09e-02 + 3 -155.4624963258 2.82e-03 + 4 -155.4639796195 3.29e-04 + 5 -155.4639988122 1.82e-05 + 6 -155.4639988793 3.32e-06 + 7 -155.4639988812 3.46e-07 + 8 -155.4639988812 5.36e-08 + 9 -155.4639988812 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4639988812 + Total energy in the final basis set = -155.4639988812 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998881 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -150.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017063 0.026320 0.077171 0.083296 0.084050 0.103355 + 0.110038 0.126763 0.159996 0.160000 0.172051 0.197519 + 0.220751 0.287130 0.349727 0.350912 0.351447 0.352808 + 0.359449 0.464675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000062 + Step Taken. Stepsize is 0.005031 + + Maximum Tolerance Cnvgd? + Gradient 0.000083 0.000300 YES + Displacement 0.003404 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Final energy is -155.463998881232 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088050 +H 1 1.088379 2 106.912533 +C 1 1.541432 2 109.791706 3 117.325108 0 +H 4 1.085816 1 110.517116 2 -176.772248 0 +H 4 1.086110 1 110.584149 2 -56.891521 0 +H 4 1.086240 1 110.976085 2 63.211557 0 +C 1 1.550940 2 109.673016 3 -118.272502 0 +H 8 1.088050 1 109.673020 2 -35.337428 0 +H 8 1.088379 1 109.195426 2 -152.183969 0 +C 8 1.541432 1 112.743371 2 87.331277 0 +H 11 1.085816 8 110.517116 1 60.625604 0 +H 11 1.086110 8 110.584149 1 -179.493669 0 +H 11 1.086240 8 110.976085 1 -59.390591 0 +$end + +PES scan, value: -150.0000 energy: -155.4639988812 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541432 + C ( 3) 2.574862 1.550940 + C ( 4) 3.881358 2.574862 1.541432 + H ( 5) 1.086110 2.175514 3.514717 4.689759 + H ( 6) 1.085816 2.174451 2.830464 4.019060 1.760185 + H ( 7) 1.086240 2.180529 2.827991 4.319678 1.759846 1.759230 + H ( 8) 2.148636 1.088379 2.167945 2.609186 2.483947 2.487973 + H ( 9) 2.166943 1.088050 2.173814 3.041530 2.489311 3.067119 + H ( 10) 3.041530 2.173814 1.088050 2.166943 3.969234 3.487881 + H ( 11) 2.609186 2.167945 1.088379 2.148636 3.659263 2.468833 + H ( 12) 4.319679 2.827991 2.180529 1.086240 4.979676 4.668751 + H ( 13) 4.689759 3.514717 2.175514 1.086110 5.592898 4.734863 + H ( 14) 4.019060 2.830464 2.174451 1.085816 4.734863 3.952809 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058966 + H ( 9) 2.534732 1.748548 + H ( 10) 2.922278 3.024072 2.366703 + H ( 11) 2.797773 2.699338 3.024072 1.748548 + H ( 12) 4.760405 2.797774 2.922279 2.534732 3.058966 + H ( 13) 4.979675 3.659263 3.969234 2.489311 2.483946 1.759846 + H ( 14) 4.668750 2.468832 3.487880 3.067119 2.487974 1.759230 + H ( 13) + H ( 14) 1.760185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000033 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378848737 1.82e-01 + 2 -155.4393295886 1.09e-02 + 3 -155.4624963225 2.82e-03 + 4 -155.4639796162 3.29e-04 + 5 -155.4639988089 1.82e-05 + 6 -155.4639988760 3.32e-06 + 7 -155.4639988779 3.46e-07 + 8 -155.4639988779 5.36e-08 + 9 -155.4639988779 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4639988779 + Total energy in the final basis set = -155.4639988779 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9425 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4729 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6890 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177285 + 2 C -0.095671 + 3 C -0.095671 + 4 C -0.177285 + 5 H 0.057281 + 6 H 0.056458 + 7 H 0.056158 + 8 H 0.051270 + 9 H 0.051789 + 10 H 0.051789 + 11 H 0.051270 + 12 H 0.056158 + 13 H 0.057281 + 14 H 0.056458 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0087 + Tot 0.0087 + Quadrupole Moments (Debye-Ang) + XX -27.2981 XY 0.1376 YY -26.7701 + XZ -0.0000 YZ 0.0000 ZZ -26.4825 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0360 XYZ -0.1053 + YYZ -0.4272 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -414.0710 XXXY 3.0859 XXYY -79.3171 + XYYY -1.7112 YYYY -77.0037 XXXZ 0.0000 + XXYZ 0.0000 XYYZ -0.0000 YYYZ 0.0001 + XXZZ -78.0776 XYZZ -1.7440 YYZZ -20.6678 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -54.0253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005152 0.0009170 -0.0009170 0.0005152 -0.0000130 0.0000024 + 2 0.0005782 -0.0010146 0.0010147 -0.0005782 0.0000063 -0.0000412 + 3 -0.0029381 0.0028904 0.0028904 -0.0029381 -0.0000426 0.0000273 + 7 8 9 10 11 12 + 1 0.0000247 0.0000249 -0.0000269 0.0000269 -0.0000249 -0.0000247 + 2 0.0000191 0.0000493 -0.0000430 0.0000430 -0.0000493 -0.0000191 + 3 0.0000282 0.0000231 0.0000116 0.0000116 0.0000231 0.0000282 + 13 14 + 1 0.0000130 -0.0000024 + 2 -0.0000063 0.0000412 + 3 -0.0000426 0.0000273 + Max gradient component = 2.938E-03 + RMS gradient = 9.629E-04 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9375903625 -0.1094953493 -0.1543970521 + 2 C 0.5780804702 0.5169047191 0.2135284706 + 3 C -0.5780744644 -0.5168841444 0.2135391351 + 4 C -1.9375845291 0.1095084260 -0.1543985002 + 5 H 2.7218469304 0.6416405830 -0.1351385880 + 6 H 1.9015820467 -0.5386779479 -1.1511429474 + 7 H 2.2046428674 -0.8971632592 0.5443019433 + 8 H 0.3562980139 1.3017942121 -0.5071165871 + 9 H 0.6438632255 0.9928774009 1.1897328502 + 10 H -0.6438567645 -0.9928370811 1.1897531748 + 11 H -0.3562922140 -1.3017881956 -0.5070901321 + 12 H -2.2046374568 0.8971894891 0.5442855051 + 13 H -2.7218408115 -0.6416274373 -0.1351259119 + 14 H -1.9015762058 0.5386721140 -1.1511525369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -150.000 -135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.068296 0.078360 + 0.078385 0.083184 0.083184 0.083515 0.083515 0.103638 + 0.103642 0.120999 0.132113 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219544 0.219544 0.275714 + 0.283924 0.283924 0.350007 0.350007 0.350390 0.350390 + 0.352508 0.352508 0.352661 0.352661 0.353007 0.353007 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03666157 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02984494 + Step Taken. Stepsize is 0.253308 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253303 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867471 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.51529246 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541385 + C ( 3) 2.572415 1.550920 + C ( 4) 3.797204 2.572415 1.541385 + H ( 5) 1.086118 2.175508 3.512728 4.612439 + H ( 6) 1.085828 2.174327 2.807132 3.831044 1.760223 + H ( 7) 1.086226 2.180471 2.845148 4.294097 1.759843 1.759268 + H ( 8) 2.070105 1.088358 2.167866 2.574818 2.401144 2.389064 + H ( 9) 2.238903 1.088064 2.169105 3.094003 2.568658 3.116274 + H ( 10) 3.094003 2.169104 1.088064 2.238903 4.018111 3.526957 + H ( 11) 2.574818 2.167866 1.088358 2.070105 3.629087 2.430048 + H ( 12) 4.294098 2.845148 2.180471 1.086226 4.960627 4.525440 + H ( 13) 4.612438 3.512728 2.175508 1.086118 5.521604 4.551009 + H ( 14) 3.831044 2.807131 2.174327 1.085828 4.551009 3.635132 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000356 + H ( 9) 2.628103 1.750905 + H ( 10) 3.015908 3.021095 2.355041 + H ( 11) 2.751328 2.697637 3.021095 1.750905 + H ( 12) 4.823358 2.751329 3.015909 2.628102 3.000356 + H ( 13) 4.960626 3.629087 4.018112 2.568659 2.401143 1.759843 + H ( 14) 4.525439 2.430047 3.526956 3.116274 2.389064 1.759268 + H ( 13) + H ( 14) 1.760223 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421641509 1.82e-01 + 2 -155.4323474926 1.09e-02 + 3 -155.4555272457 2.82e-03 + 4 -155.4570171159 3.25e-04 + 5 -155.4570358203 1.89e-05 + 6 -155.4570358944 3.47e-06 + 7 -155.4570358966 4.91e-07 + 8 -155.4570358966 8.31e-08 + 9 -155.4570358966 8.06e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4570358966 + Total energy in the final basis set = -155.4570358966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0363 -11.0320 -11.0320 -1.0267 -0.9422 -0.8281 -0.7577 + -0.6076 -0.5543 -0.5538 -0.5287 -0.4818 -0.4806 -0.4333 -0.4234 + -0.4085 + -- Virtual -- + 0.5901 0.6202 0.6302 0.6827 0.6985 0.7273 0.7523 0.7533 + 0.7733 0.7743 0.7917 0.8075 0.8555 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175585 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.175585 + 5 H 0.056965 + 6 H 0.058101 + 7 H 0.054147 + 8 H 0.049906 + 9 H 0.053984 + 10 H 0.053984 + 11 H 0.049906 + 12 H 0.054147 + 13 H 0.056965 + 14 H 0.058101 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0437 + Tot 0.0437 + Quadrupole Moments (Debye-Ang) + XX -27.3927 XY 0.2041 YY -26.8259 + XZ -0.0000 YZ 0.0000 ZZ -26.3636 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7949 XYZ -0.2383 + YYZ -0.8217 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -399.7495 XXXY 1.5839 XXYY -76.6005 + XYYY -2.9986 YYYY -76.0029 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.4005 XYZZ -1.7096 YYZZ -21.8071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4450 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068255 0.0064425 -0.0064425 0.0068254 -0.0001899 0.0020869 + 2 0.0051347 -0.0060777 0.0060782 -0.0051350 0.0000198 -0.0010324 + 3 -0.0184845 0.0235161 0.0235160 -0.0184844 -0.0000292 -0.0006381 + 7 8 9 10 11 12 + 1 -0.0020793 0.0094272 -0.0102530 0.0102530 -0.0094272 0.0020793 + 2 0.0008943 -0.0042115 0.0032335 -0.0032335 0.0042114 -0.0008943 + 3 0.0011099 -0.0059469 0.0004727 0.0004728 -0.0059470 0.0011099 + 13 14 + 1 0.0001899 -0.0020869 + 2 -0.0000198 0.0010324 + 3 -0.0000292 -0.0006381 + Max gradient component = 2.352E-02 + RMS gradient = 7.916E-03 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8959717546 -0.0999480859 -0.2095380889 + 2 C 0.5860471886 0.5078407237 0.3294977262 + 3 C -0.5860411271 -0.5078178153 0.3295082059 + 4 C -1.8959659264 0.0999600565 -0.2095393607 + 5 H 2.6838259162 0.6474018378 -0.2296826479 + 6 H 1.7548635375 -0.4733003285 -1.2193499024 + 7 H 2.2270087822 -0.9255362897 0.4139243522 + 8 H 0.3773943984 1.2949506839 -0.3926132620 + 9 H 0.6529601339 0.9799201111 1.3075297239 + 10 H -0.6529536629 -0.9798774348 1.3075497728 + 11 H -0.3773885884 -1.2949423646 -0.3925869528 + 12 H -2.2270034593 0.9255599701 0.4139073059 + 13 H -2.6838196995 -0.6473906592 -0.2296697761 + 14 H -1.7548577770 0.4732931241 -1.2193582726 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457035897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.487 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930036 0.044999 0.045000 0.061524 0.068296 0.078385 + 0.078645 0.083184 0.083254 0.083515 0.083889 0.103641 + 0.103642 0.132113 0.146731 0.160000 0.182449 0.219544 + 0.220574 0.276492 0.283924 0.284799 0.350007 0.350099 + 0.350390 0.350825 0.352508 0.352614 0.352661 0.352671 + 0.353007 0.353201 1.085562 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063558 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00411562 + Step Taken. Stepsize is 0.169663 + + Maximum Tolerance Cnvgd? + Gradient 0.028828 0.000300 NO + Displacement 0.130397 0.001200 NO + Energy change 0.006963 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.181736 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.33669347 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543286 + C ( 3) 2.581159 1.553817 + C ( 4) 3.806580 2.581159 1.543286 + H ( 5) 1.086239 2.177651 3.520351 4.620139 + H ( 6) 1.085188 2.162862 2.801036 3.820244 1.761341 + H ( 7) 1.086866 2.195299 2.870101 4.317950 1.758350 1.759239 + H ( 8) 2.097880 1.089222 2.154775 2.555142 2.431360 2.403891 + H ( 9) 2.215298 1.086919 2.188290 3.133337 2.540263 3.090083 + H ( 10) 3.133337 2.188290 1.086919 2.215298 4.057434 3.550011 + H ( 11) 2.555142 2.154775 1.089222 2.097880 3.610778 2.406551 + H ( 12) 4.317950 2.870102 2.195299 1.086866 4.983134 4.524320 + H ( 13) 4.620139 3.520351 2.177651 1.086239 5.527979 4.538975 + H ( 14) 3.820243 2.801035 2.162862 1.085188 4.538975 3.601862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030669 + H ( 9) 2.618190 1.747193 + H ( 10) 3.083392 3.013043 2.389393 + H ( 11) 2.732589 2.696070 3.013043 1.747193 + H ( 12) 4.866507 2.732590 3.083392 2.618190 3.030669 + H ( 13) 4.983133 3.610778 4.057434 2.540264 2.431359 1.758350 + H ( 14) 4.524319 2.406551 3.550011 3.090083 2.403892 1.759239 + H ( 13) + H ( 14) 1.761341 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321846063 1.82e-01 + 2 -155.4347843520 1.09e-02 + 3 -155.4580036553 2.83e-03 + 4 -155.4594968852 3.27e-04 + 5 -155.4595159082 1.87e-05 + 6 -155.4595159794 3.43e-06 + 7 -155.4595159815 4.25e-07 + 8 -155.4595159815 7.10e-08 + 9 -155.4595159815 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4595159815 + Total energy in the final basis set = -155.4595159815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0321 -11.0321 -1.0257 -0.9419 -0.8282 -0.7581 + -0.6069 -0.5541 -0.5530 -0.5295 -0.4817 -0.4772 -0.4327 -0.4238 + -0.4131 + -- Virtual -- + 0.5887 0.6203 0.6375 0.6805 0.6930 0.7269 0.7502 0.7527 + 0.7713 0.7741 0.7905 0.8117 0.8538 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176129 + 2 C -0.097048 + 3 C -0.097048 + 4 C -0.176129 + 5 H 0.057192 + 6 H 0.057282 + 7 H 0.055021 + 8 H 0.050310 + 9 H 0.053372 + 10 H 0.053372 + 11 H 0.050310 + 12 H 0.055021 + 13 H 0.057192 + 14 H 0.057282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -27.2976 XY 0.1685 YY -26.7980 + XZ -0.0000 YZ 0.0000 ZZ -26.4608 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5614 XYZ -0.2131 + YYZ -0.8378 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8840 + Hexadecapole Moments (Debye-Ang^3) + XXXX -400.9198 XXXY 1.3596 XXYY -76.7506 + XYYY -3.0818 YYYY -75.7717 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9099 XYZZ -1.5486 YYZZ -21.9291 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.6622 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0028650 0.0062735 -0.0062735 0.0028650 0.0002478 -0.0003945 + 2 0.0030605 -0.0059033 0.0059036 -0.0030608 -0.0002110 -0.0000529 + 3 -0.0116636 0.0170640 0.0170638 -0.0116635 0.0001748 0.0003391 + 7 8 9 10 11 12 + 1 0.0005221 0.0036525 -0.0054659 0.0054659 -0.0036525 -0.0005221 + 2 -0.0000550 -0.0028881 0.0031929 -0.0031929 0.0028880 0.0000549 + 3 0.0000420 -0.0047707 -0.0011855 -0.0011854 -0.0047707 0.0000420 + 13 14 + 1 -0.0002478 0.0003945 + 2 0.0002110 0.0000529 + 3 0.0001748 0.0003391 + Max gradient component = 1.706E-02 + RMS gradient = 5.370E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9006239536 -0.1007576712 -0.2112674680 + 2 C 0.5898683322 0.5056255137 0.3327460096 + 3 C -0.5898622603 -0.5056025487 0.3327564338 + 4 C -1.9006181194 0.1007696111 -0.2112687564 + 5 H 2.6868949389 0.6482719416 -0.2367249717 + 6 H 1.7401819601 -0.4638236854 -1.2212544710 + 7 H 2.2476540480 -0.9320747101 0.3968110616 + 8 H 0.3488979940 1.3021068717 -0.3700728435 + 9 H 0.6973086533 0.9701060323 1.3095306422 + 10 H -0.6973022004 -0.9700633551 1.3095504807 + 11 H -0.3488921906 -1.3020980864 -0.3700464413 + 12 H -2.2476486885 0.9320980968 0.3967938476 + 13 H -2.6868887258 -0.6482608860 -0.2367120128 + 14 H -1.7401762246 0.4638164052 -1.2212626872 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459515982 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.910448 0.033375 0.045000 0.045017 0.068296 0.078323 + 0.078385 0.083184 0.083286 0.083515 0.084206 0.103509 + 0.103642 0.126796 0.132113 0.159974 0.160000 0.209887 + 0.219544 0.221550 0.276541 0.283924 0.293291 0.350007 + 0.350127 0.350390 0.351600 0.352508 0.352655 0.352661 + 0.352779 0.353007 0.357905 1.117531 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000037 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301067 + Step Taken. Stepsize is 0.280527 + + Maximum Tolerance Cnvgd? + Gradient 0.008650 0.000300 NO + Displacement 0.197236 0.001200 NO + Energy change -0.002480 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242170 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.30474735 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540695 + C ( 3) 2.584808 1.554788 + C ( 4) 3.810329 2.584808 1.540695 + H ( 5) 1.086153 2.172419 3.521256 4.625478 + H ( 6) 1.085888 2.167492 2.822599 3.839443 1.759709 + H ( 7) 1.086183 2.187102 2.859737 4.306778 1.761421 1.759529 + H ( 8) 2.130139 1.088711 2.153715 2.549301 2.461783 2.453139 + H ( 9) 2.176331 1.087673 2.198714 3.171353 2.490212 3.068356 + H ( 10) 3.171353 2.198714 1.087673 2.176331 4.082904 3.607286 + H ( 11) 2.549301 2.153715 1.088711 2.130139 3.609794 2.438914 + H ( 12) 4.306779 2.859738 2.187102 1.086183 4.968907 4.526033 + H ( 13) 4.625478 3.521256 2.172419 1.086153 5.534519 4.567925 + H ( 14) 3.839443 2.822598 2.167492 1.085888 4.567925 3.628859 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050338 + H ( 9) 2.565099 1.743288 + H ( 10) 3.121977 2.996821 2.391735 + H ( 11) 2.686998 2.738721 2.996821 1.743288 + H ( 12) 4.846802 2.686999 3.121977 2.565099 3.050338 + H ( 13) 4.968906 3.609794 4.082905 2.490212 2.461783 1.761421 + H ( 14) 4.526033 2.438913 3.607286 3.068356 2.453139 1.759529 + H ( 13) + H ( 14) 1.759709 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3361775332 1.82e-01 + 2 -155.4367168901 1.09e-02 + 3 -155.4599153119 2.83e-03 + 4 -155.4614040470 3.31e-04 + 5 -155.4614235259 1.85e-05 + 6 -155.4614235950 3.43e-06 + 7 -155.4614235970 3.76e-07 + 8 -155.4614235970 5.87e-08 + 9 -155.4614235970 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4614235970 + Total energy in the final basis set = -155.4614235970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0256 -0.9428 -0.8279 -0.7583 + -0.6051 -0.5582 -0.5534 -0.5279 -0.4822 -0.4752 -0.4297 -0.4264 + -0.4157 + -- Virtual -- + 0.5923 0.6161 0.6425 0.6814 0.6898 0.7240 0.7463 0.7515 + 0.7720 0.7824 0.7921 0.8166 0.8496 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176692 + 2 C -0.096763 + 3 C -0.096763 + 4 C -0.176692 + 5 H 0.057337 + 6 H 0.056436 + 7 H 0.056062 + 8 H 0.051104 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.051104 + 12 H 0.056062 + 13 H 0.057337 + 14 H 0.056436 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0147 + Tot 0.0147 + Quadrupole Moments (Debye-Ang) + XX -27.2456 XY 0.1541 YY -26.7562 + XZ -0.0000 YZ 0.0000 ZZ -26.5296 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2348 XYZ -0.1463 + YYZ -0.7312 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4826 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.3297 XXXY 1.0824 XXYY -76.8607 + XYYY -3.5679 YYYY -75.3727 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9500 XYZZ -1.6371 YYZZ -22.1326 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4909 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010412 0.0051592 -0.0051592 0.0010412 -0.0002298 -0.0004948 + 2 0.0017228 -0.0064622 0.0064624 -0.0017229 0.0002662 0.0002401 + 3 -0.0034619 0.0071241 0.0071240 -0.0034619 -0.0002574 -0.0000897 + 7 8 9 10 11 12 + 1 0.0001638 -0.0004534 0.0000023 -0.0000023 0.0004534 -0.0001638 + 2 -0.0000964 -0.0014139 0.0028124 -0.0028124 0.0014139 0.0000964 + 3 -0.0003438 -0.0016834 -0.0012878 -0.0012878 -0.0016835 -0.0003438 + 13 14 + 1 0.0002298 0.0004948 + 2 -0.0002662 -0.0002401 + 3 -0.0002574 -0.0000897 + Max gradient component = 7.124E-03 + RMS gradient = 2.676E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9027060946 -0.0968099484 -0.2191008830 + 2 C 0.5916334000 0.5043075386 0.3226427962 + 3 C -0.5916273301 -0.5042847911 0.3226531607 + 4 C -1.9027002647 0.0968217432 -0.2191021021 + 5 H 2.6893182968 0.6521617007 -0.2225749264 + 6 H 1.7593972428 -0.4434959279 -1.2381322662 + 7 H 2.2343421262 -0.9383908792 0.3821915206 + 8 H 0.3254027985 1.3301410230 -0.3349368101 + 9 H 0.7466799512 0.9341373128 1.3096784962 + 10 H -0.7466735031 -0.9340947069 1.3096975682 + 11 H -0.3253969725 -1.3301315027 -0.3349099349 + 12 H -2.2343366909 0.9384140719 0.3821741298 + 13 H -2.6893121346 -0.6521503209 -0.2225617840 + 14 H -1.7593915434 0.4434882162 -1.2381401415 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461423597 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.002 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874753 0.020911 0.045000 0.045008 0.068296 0.078385 + 0.078765 0.083184 0.083293 0.083515 0.084225 0.103642 + 0.104224 0.132113 0.145939 0.159994 0.160000 0.160798 + 0.213183 0.219544 0.230761 0.277834 0.283924 0.293352 + 0.350007 0.350128 0.350390 0.351633 0.352508 0.352656 + 0.352661 0.352780 0.353007 0.357816 1.181549 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001317 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085830 + Step Taken. Stepsize is 0.183348 + + Maximum Tolerance Cnvgd? + Gradient 0.005842 0.000300 NO + Displacement 0.100841 0.001200 NO + Energy change -0.001908 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177157 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25120620 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.583316 1.554484 + C ( 4) 3.809103 2.583316 1.542522 + H ( 5) 1.086131 2.175379 3.521336 4.631574 + H ( 6) 1.085715 2.173394 2.835625 3.848689 1.759345 + H ( 7) 1.086345 2.185461 2.843952 4.292556 1.760087 1.759060 + H ( 8) 2.147635 1.088714 2.165166 2.556932 2.481746 2.482111 + H ( 9) 2.165220 1.087649 2.187711 3.176638 2.481240 3.064031 + H ( 10) 3.176638 2.187711 1.087649 2.165220 4.077155 3.634444 + H ( 11) 2.556932 2.165166 1.088714 2.147635 3.622092 2.476362 + H ( 12) 4.292556 2.843953 2.185461 1.086345 4.958191 4.519131 + H ( 13) 4.631574 3.521336 2.175379 1.086131 5.545403 4.593306 + H ( 14) 3.848689 2.835625 2.173394 1.085715 4.593306 3.641525 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061232 + H ( 9) 2.543267 1.743866 + H ( 10) 3.123235 2.981425 2.349035 + H ( 11) 2.659212 2.786384 2.981425 1.743866 + H ( 12) 4.827295 2.659212 3.123235 2.543267 3.061232 + H ( 13) 4.958190 3.622092 4.077155 2.481240 2.481746 1.760087 + H ( 14) 4.519130 2.476362 3.634443 3.064031 2.482112 1.759060 + H ( 13) + H ( 14) 1.759345 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309018134 1.82e-01 + 2 -155.4372797190 1.09e-02 + 3 -155.4604600431 2.83e-03 + 4 -155.4619490138 3.33e-04 + 5 -155.4619686834 1.85e-05 + 6 -155.4619687521 3.43e-06 + 7 -155.4619687541 3.65e-07 + 8 -155.4619687541 5.57e-08 + 9 -155.4619687541 6.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4619687541 + Total energy in the final basis set = -155.4619687541 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0252 -0.9422 -0.8283 -0.7582 + -0.6039 -0.5599 -0.5530 -0.5269 -0.4821 -0.4754 -0.4290 -0.4279 + -0.4151 + -- Virtual -- + 0.5957 0.6142 0.6409 0.6810 0.6889 0.7210 0.7458 0.7515 + 0.7724 0.7850 0.7917 0.8178 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176782 + 2 C -0.096586 + 3 C -0.096586 + 4 C -0.176782 + 5 H 0.057131 + 6 H 0.056240 + 7 H 0.056207 + 8 H 0.051602 + 9 H 0.052188 + 10 H 0.052188 + 11 H 0.051602 + 12 H 0.056207 + 13 H 0.057131 + 14 H 0.056240 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0046 + Tot 0.0046 + Quadrupole Moments (Debye-Ang) + XX -27.2341 XY 0.1199 YY -26.7411 + XZ -0.0000 YZ 0.0000 ZZ -26.5447 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0774 XYZ -0.1274 + YYZ -0.6576 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -402.0412 XXXY 0.7634 XXYY -76.9359 + XYYY -3.9864 YYYY -75.2531 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.9418 XYZZ -1.7541 YYZZ -22.3824 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -60.4876 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000927 0.0014563 -0.0014563 0.0000927 -0.0000757 -0.0001278 + 2 0.0003018 -0.0033905 0.0033905 -0.0003019 0.0000027 0.0002166 + 3 -0.0020023 0.0033971 0.0033971 -0.0020023 -0.0001293 0.0001569 + 7 8 9 10 11 12 + 1 0.0005001 -0.0010285 0.0005546 -0.0005546 0.0010285 -0.0005001 + 2 -0.0002297 -0.0000291 0.0012398 -0.0012398 0.0000291 0.0002297 + 3 -0.0003002 -0.0002853 -0.0008370 -0.0008370 -0.0002853 -0.0003002 + 13 14 + 1 0.0000757 0.0001278 + 2 -0.0000027 -0.0002166 + 3 -0.0001293 0.0001569 + Max gradient component = 3.397E-03 + RMS gradient = 1.262E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9023195128 -0.0922359059 -0.2270803643 + 2 C 0.5889291280 0.5072301629 0.3160775872 + 3 C -0.5889230741 -0.5072075747 0.3160879843 + 4 C -1.9023136795 0.0922475573 -0.2270815001 + 5 H 2.6955848946 0.6494005444 -0.2074332941 + 6 H 1.7712721220 -0.4216448576 -1.2532840694 + 7 H 2.2205686800 -0.9459168650 0.3646047324 + 8 H 0.3188204537 1.3562273414 -0.3096574067 + 9 H 0.7537171032 0.9008022496 1.3165406953 + 10 H -0.7537106699 -0.9007595776 1.3165590558 + 11 H -0.3188146300 -1.3562173126 -0.3096300677 + 12 H -2.2205631499 0.9459398043 0.3645871452 + 13 H -2.6955787866 -0.6493888081 -0.2074201138 + 14 H -1.7712664338 0.4216367711 -1.2532915605 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461968754 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840471 0.016748 0.045000 0.045005 0.068296 0.078385 + 0.078620 0.083184 0.083340 0.083515 0.084063 0.103642 + 0.104295 0.132113 0.138612 0.160000 0.160000 0.160000 + 0.160005 0.161451 0.207103 0.219544 0.222772 0.279132 + 0.283924 0.298697 0.350007 0.350239 0.350390 0.351551 + 0.352508 0.352661 0.352693 0.352779 0.353007 0.358614 + 1.234599 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000887 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019436 + Step Taken. Stepsize is 0.081615 + + Maximum Tolerance Cnvgd? + Gradient 0.004908 0.000300 NO + Displacement 0.043034 0.001200 NO + Energy change -0.000545 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.090527 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29763115 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540893 + C ( 3) 2.581723 1.555906 + C ( 4) 3.805148 2.581723 1.540893 + H ( 5) 1.086269 2.175209 3.521289 4.632589 + H ( 6) 1.085982 2.173619 2.839984 3.848842 1.760660 + H ( 7) 1.086150 2.179178 2.830482 4.277679 1.760225 1.759896 + H ( 8) 2.148776 1.088046 2.174649 2.565908 2.484366 2.487930 + H ( 9) 2.160381 1.087922 2.180180 3.174643 2.479034 3.061975 + H ( 10) 3.174643 2.180180 1.087922 2.160381 4.069487 3.643364 + H ( 11) 2.565908 2.174649 1.088046 2.148776 3.633151 2.497620 + H ( 12) 4.277680 2.830483 2.179178 1.086150 4.946245 4.507694 + H ( 13) 4.632589 3.521289 2.175209 1.086269 5.549629 4.603059 + H ( 14) 3.848842 2.839983 2.173619 1.085982 4.603059 3.642056 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058262 + H ( 9) 2.529034 1.745993 + H ( 10) 3.113916 2.975136 2.320684 + H ( 11) 2.647885 2.811347 2.975136 1.745993 + H ( 12) 4.805387 2.647886 3.113916 2.529034 3.058262 + H ( 13) 4.946244 3.633151 4.069487 2.479034 2.484366 1.760225 + H ( 14) 4.507693 2.497619 3.643364 3.061975 2.487931 1.759896 + H ( 13) + H ( 14) 1.760660 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337451326 1.82e-01 + 2 -155.4374153511 1.09e-02 + 3 -155.4605553021 2.83e-03 + 4 -155.4620414926 3.31e-04 + 5 -155.4620609562 1.83e-05 + 6 -155.4620610238 3.36e-06 + 7 -155.4620610258 3.61e-07 + 8 -155.4620610258 5.43e-08 + 9 -155.4620610258 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620610258 + Total energy in the final basis set = -155.4620610258 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0254 -0.9426 -0.8280 -0.7580 + -0.6037 -0.5610 -0.5534 -0.5268 -0.4814 -0.4758 -0.4299 -0.4275 + -0.4144 + -- Virtual -- + 0.5974 0.6146 0.6393 0.6817 0.6896 0.7199 0.7454 0.7505 + 0.7730 0.7870 0.7921 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176721 + 2 C -0.096591 + 3 C -0.096591 + 4 C -0.176721 + 5 H 0.057084 + 6 H 0.056205 + 7 H 0.056212 + 8 H 0.051821 + 9 H 0.051991 + 10 H 0.051991 + 11 H 0.051821 + 12 H 0.056212 + 13 H 0.057084 + 14 H 0.056205 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2531 XY 0.1257 YY -26.7424 + XZ -0.0000 YZ 0.0000 ZZ -26.5363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0040 XYZ -0.1316 + YYZ -0.6227 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9183 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.4241 XXXY 0.5452 XXYY -76.8880 + XYYY -4.3573 YYYY -75.1720 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8299 XYZZ -1.8861 YYZZ -22.4974 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006671 0.0013130 -0.0013130 0.0006671 0.0000606 -0.0002381 + 2 0.0007220 -0.0013002 0.0013003 -0.0007220 0.0000736 0.0001250 + 3 -0.0014802 0.0014144 0.0014144 -0.0014802 0.0000335 -0.0000694 + 7 8 9 10 11 12 + 1 -0.0000411 -0.0000520 0.0003749 -0.0003749 0.0000520 0.0000411 + 2 0.0000156 0.0000155 0.0001275 -0.0001275 -0.0000155 -0.0000156 + 3 0.0000460 0.0001293 -0.0000736 -0.0000736 0.0001293 0.0000460 + 13 14 + 1 -0.0000606 0.0002381 + 2 -0.0000736 -0.0001250 + 3 0.0000334 -0.0000694 + Max gradient component = 1.480E-03 + RMS gradient = 6.490E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9005303188 -0.0882170434 -0.2308527428 + 2 C 0.5880851341 0.5092956137 0.3121190521 + 3 C -0.5880790868 -0.5092731275 0.3121294698 + 4 C -1.9005244846 0.0882286310 -0.2308538060 + 5 H 2.6979167419 0.6487404876 -0.1984707353 + 6 H 1.7744940202 -0.4090574328 -1.2606748110 + 7 H 2.2078575301 -0.9477819806 0.3577211266 + 8 H 0.3222146510 1.3682511310 -0.3005411559 + 9 H 0.7527838978 0.8830361149 1.3204671034 + 10 H -0.7527774718 -0.8829934188 1.3204850734 + 11 H -0.3222088257 -1.3682409230 -0.3005136215 + 12 H -2.2078519306 0.9478048554 0.3577034575 + 13 H -2.6979106772 -0.6487285205 -0.1984575004 + 14 H -1.7744883467 0.4090491423 -1.2606820862 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462061026 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018105 0.044979 0.077649 0.083325 0.083880 0.104121 + 0.132468 0.160120 0.165005 0.197409 0.221458 0.280143 + 0.314533 0.350348 0.351683 0.352747 0.352962 0.362995 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000947 + Step Taken. Stepsize is 0.008185 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.005272 0.001200 NO + Energy change -0.000092 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011393 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27755790 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541941 + C ( 3) 2.581707 1.555216 + C ( 4) 3.805998 2.581707 1.541941 + H ( 5) 1.086136 2.175916 3.520986 4.633123 + H ( 6) 1.085896 2.175852 2.841596 3.851546 1.760135 + H ( 7) 1.086153 2.180268 2.830854 4.278997 1.759882 1.759118 + H ( 8) 2.149447 1.088109 2.174187 2.565567 2.485015 2.490084 + H ( 9) 2.162824 1.087858 2.177995 3.172760 2.482032 3.064740 + H ( 10) 3.172760 2.177995 1.087858 2.162824 4.067131 3.643227 + H ( 11) 2.565567 2.174187 1.088109 2.149447 3.632622 2.498472 + H ( 12) 4.278997 2.830854 2.180268 1.086153 4.947287 4.510790 + H ( 13) 4.633123 3.520986 2.175916 1.086136 5.549882 4.605371 + H ( 14) 3.851545 2.841595 2.175852 1.085896 4.605371 3.646987 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058996 + H ( 9) 2.531375 1.746419 + H ( 10) 3.112174 2.973893 2.316062 + H ( 11) 2.648200 2.810592 2.973893 1.746419 + H ( 12) 4.807052 2.648201 3.112174 2.531375 3.058996 + H ( 13) 4.947286 3.632622 4.067132 2.482032 2.485015 1.759882 + H ( 14) 4.510789 2.498472 3.643227 3.064740 2.490084 1.759118 + H ( 13) + H ( 14) 1.760135 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320910877 1.82e-01 + 2 -155.4374158867 1.09e-02 + 3 -155.4605579623 2.83e-03 + 4 -155.4620448475 3.31e-04 + 5 -155.4620643016 1.84e-05 + 6 -155.4620643694 3.37e-06 + 7 -155.4620643713 3.62e-07 + 8 -155.4620643714 5.49e-08 + 9 -155.4620643714 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620643714 + Total energy in the final basis set = -155.4620643714 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9423 -0.8282 -0.7580 + -0.6036 -0.5608 -0.5532 -0.5265 -0.4815 -0.4761 -0.4299 -0.4277 + -0.4142 + -- Virtual -- + 0.5974 0.6148 0.6388 0.6813 0.6897 0.7196 0.7457 0.7510 + 0.7730 0.7865 0.7918 0.8177 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176777 + 2 C -0.096563 + 3 C -0.096563 + 4 C -0.176777 + 5 H 0.057068 + 6 H 0.056254 + 7 H 0.056160 + 8 H 0.051819 + 9 H 0.052038 + 10 H 0.052038 + 11 H 0.051819 + 12 H 0.056160 + 13 H 0.057068 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0133 + Tot 0.0133 + Quadrupole Moments (Debye-Ang) + XX -27.2529 XY 0.1173 YY -26.7441 + XZ -0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0208 XYZ -0.1291 + YYZ -0.6258 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9120 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5298 XXXY 0.5741 XXYY -76.9153 + XYYY -4.2973 YYYY -75.1774 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8495 XYZZ -1.8747 YYZZ -22.4995 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003997 0.0007066 -0.0007066 0.0003997 -0.0000262 0.0000951 + 2 0.0004977 -0.0011404 0.0011404 -0.0004978 -0.0000408 -0.0000048 + 3 -0.0020881 0.0020826 0.0020826 -0.0020881 0.0000043 0.0000082 + 7 8 9 10 11 12 + 1 0.0000150 -0.0001041 -0.0000580 0.0000580 0.0001041 -0.0000150 + 2 -0.0000139 0.0000097 0.0000019 -0.0000019 -0.0000097 0.0000139 + 3 -0.0000622 0.0000376 0.0000176 0.0000176 0.0000376 -0.0000622 + 13 14 + 1 0.0000262 -0.0000951 + 2 0.0000408 0.0000048 + 3 0.0000043 0.0000082 + Max gradient component = 2.088E-03 + RMS gradient = 7.217E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9009380405 -0.0886011552 -0.2310896715 + 2 C 0.5876262128 0.5092984420 0.3123351634 + 3 C -0.5876201648 -0.5092759562 0.3123455737 + 4 C -1.9009322044 0.0886127421 -0.2310907466 + 5 H 2.6981398568 0.6483539488 -0.1985522123 + 6 H 1.7767346698 -0.4103127278 -1.2607721119 + 7 H 2.2086629319 -0.9480169224 0.3575012517 + 8 H 0.3217988614 1.3679612759 -0.3008655116 + 9 H 0.7498162953 0.8825268875 1.3212109839 + 10 H -0.7498098655 -0.8824841922 1.3212289338 + 11 H -0.3217930528 -1.3679510743 -0.3008380037 + 12 H -2.2086573092 0.9480398124 0.3574835613 + 13 H -2.6981337978 -0.6483419676 -0.1985389637 + 14 H -1.7767290034 0.4103044164 -1.2607794232 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462064371 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017513 0.043989 0.076273 0.083268 0.083835 0.110060 + 0.127607 0.160070 0.171711 0.197439 0.221457 0.284922 + 0.348240 0.350705 0.351718 0.352745 0.357148 0.418327 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000124 + Step Taken. Stepsize is 0.003616 + + Maximum Tolerance Cnvgd? + Gradient 0.000476 0.000300 NO + Displacement 0.002368 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004699 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28266375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748267 1.82e-01 + 2 -155.4374175004 1.09e-02 + 3 -155.4605587885 2.83e-03 + 4 -155.4620455179 3.31e-04 + 5 -155.4620649643 1.83e-05 + 6 -155.4620650320 3.36e-06 + 7 -155.4620650340 3.62e-07 + 8 -155.4620650340 5.49e-08 + 9 -155.4620650340 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4620650340 + Total energy in the final basis set = -155.4620650340 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 1.97 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065034 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -135.000 + Hessian updated using BFGS update + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017275 0.040058 0.045000 0.075988 0.083295 0.083827 + 0.111535 0.128201 0.132113 0.160072 0.170110 0.195686 + 0.221534 0.283924 0.287563 0.349721 0.350937 0.351649 + 0.352750 0.360135 0.424108 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000010 + Step Taken. Stepsize is 0.001543 + + Maximum Tolerance Cnvgd? + Gradient 0.000040 0.000300 YES + Displacement 0.001029 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Final energy is -155.462065034016 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087835 +H 1 1.088117 2 106.760425 +C 1 1.541608 2 109.446075 3 117.065301 0 +H 4 1.085902 1 110.558377 2 -176.425986 0 +H 4 1.086179 1 110.583611 2 -56.519165 0 +H 4 1.086183 1 110.920406 2 63.561060 0 +C 1 1.555549 2 109.741570 3 -118.476859 0 +H 8 1.087835 1 109.741571 2 -19.815177 0 +H 8 1.088117 1 109.409045 2 -136.641019 0 +C 8 1.541608 1 112.936662 2 102.592400 0 +H 11 1.085902 8 110.558376 1 61.001309 0 +H 11 1.086179 8 110.583612 1 -179.091869 0 +H 11 1.086183 8 110.920406 1 -59.011644 0 +$end + +PES scan, value: -135.0000 energy: -155.4620650340 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541608 + C ( 3) 2.581742 1.555549 + C ( 4) 3.805712 2.581742 1.541608 + H ( 5) 1.086179 2.175715 3.521160 4.632863 + H ( 6) 1.085902 2.175190 2.840841 3.850565 1.760308 + H ( 7) 1.086183 2.179944 2.831002 4.278831 1.759979 1.759306 + H ( 8) 2.148660 1.088117 2.174553 2.565971 2.484112 2.488868 + H ( 9) 2.162537 1.087835 2.178597 3.172899 2.481839 3.064233 + H ( 10) 3.172899 2.178597 1.087835 2.162537 4.067657 3.642484 + H ( 11) 2.565971 2.174553 1.088117 2.148660 3.633029 2.497746 + H ( 12) 4.278831 2.831002 2.179944 1.086183 4.947240 4.510097 + H ( 13) 4.632862 3.521160 2.175715 1.086179 5.549674 4.604195 + H ( 14) 3.850565 2.840841 2.175190 1.085902 4.604195 3.645443 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058382 + H ( 9) 2.531073 1.746444 + H ( 10) 3.112248 2.974722 2.317386 + H ( 11) 2.649168 2.810439 2.974722 1.746444 + H ( 12) 4.806806 2.649169 3.112249 2.531072 3.058382 + H ( 13) 4.947240 3.633029 4.067657 2.481840 2.484112 1.759979 + H ( 14) 4.510096 2.497745 3.642483 3.064233 2.488868 1.759306 + H ( 13) + H ( 14) 1.760308 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000014 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324748253 1.82e-01 + 2 -155.4374174990 1.09e-02 + 3 -155.4605587871 2.83e-03 + 4 -155.4620455165 3.31e-04 + 5 -155.4620649629 1.83e-05 + 6 -155.4620650306 3.36e-06 + 7 -155.4620650326 3.62e-07 + 8 -155.4620650326 5.49e-08 + 9 -155.4620650326 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4620650326 + Total energy in the final basis set = -155.4620650326 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4761 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5973 0.6149 0.6388 0.6814 0.6898 0.7197 0.7456 0.7508 + 0.7729 0.7866 0.7919 0.8176 0.8480 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176757 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.176757 + 5 H 0.057069 + 6 H 0.056253 + 7 H 0.056151 + 8 H 0.051804 + 9 H 0.052045 + 10 H 0.052045 + 11 H 0.051804 + 12 H 0.056151 + 13 H 0.057069 + 14 H 0.056253 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0130 + Tot 0.0130 + Quadrupole Moments (Debye-Ang) + XX -27.2542 XY 0.1208 YY -26.7443 + XZ -0.0000 YZ 0.0000 ZZ -26.5315 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0184 XYZ -0.1306 + YYZ -0.6276 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9177 + Hexadecapole Moments (Debye-Ang^3) + XXXX -401.5005 XXXY 0.5655 XXYY -76.9075 + XYYY -4.3116 YYYY -75.1849 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ 0.0001 + XXZZ -77.8433 XYZZ -1.8797 YYZZ -22.4952 + XZZZ 0.0001 YZZZ 0.0001 ZZZZ -60.4769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005467 0.0009877 -0.0009877 0.0005467 0.0000047 0.0000146 + 2 0.0006434 -0.0011318 0.0011319 -0.0006434 -0.0000085 0.0000187 + 3 -0.0020540 0.0020799 0.0020799 -0.0020540 0.0000171 0.0000014 + 7 8 9 10 11 12 + 1 -0.0000068 -0.0000093 0.0000002 -0.0000002 0.0000092 0.0000068 + 2 -0.0000206 0.0000054 0.0000241 -0.0000241 -0.0000054 0.0000206 + 3 -0.0000115 -0.0000115 -0.0000216 -0.0000215 -0.0000115 -0.0000115 + 13 14 + 1 -0.0000047 -0.0000146 + 2 0.0000085 -0.0000187 + 3 0.0000171 0.0000014 + Max gradient component = 2.080E-03 + RMS gradient = 7.406E-04 + Gradient time: CPU 2.27 s wall 0.15 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.9007992883 -0.0885035427 -0.2309085385 + 2 C 0.5878039193 0.5093474886 0.3123898700 + 3 C -0.5877978711 -0.5093250039 0.3124002769 + 4 C -1.9007934521 0.0885151351 -0.2309096131 + 5 H 2.6979831249 0.6485606516 -0.1989799711 + 6 H 1.7758771911 -0.4105949036 -1.2603908512 + 7 H 2.2086958631 -0.9476280699 0.3580713398 + 8 H 0.3224587719 1.3677274653 -0.3014289028 + 9 H 0.7501328886 0.8831265045 1.3210149510 + 10 H -0.7501264595 -0.8830838229 1.3210329051 + 11 H -0.3224529628 -1.3677172726 -0.3014014104 + 12 H -2.2086902299 0.9476509825 0.3580536468 + 13 H -2.6979770717 -0.6485486703 -0.1989667044 + 14 H -1.7758715297 0.4105865878 -1.2603981746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065033 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -135.000 -120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.068143 0.078289 + 0.078303 0.083223 0.083223 0.083490 0.083490 0.103916 + 0.103918 0.121248 0.132304 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219524 0.219524 0.271847 + 0.283769 0.283769 0.350312 0.350312 0.350640 0.350640 + 0.352575 0.352575 0.352579 0.352579 0.352906 0.352906 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03610668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03035503 + Step Taken. Stepsize is 0.253326 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253325 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.877312 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.65540689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.579322 1.555499 + C ( 4) 3.694390 2.579322 1.541573 + H ( 5) 1.086182 2.175685 3.519284 4.532225 + H ( 6) 1.085913 2.175128 2.817269 3.634008 1.760338 + H ( 7) 1.086171 2.179894 2.848462 4.210748 1.759978 1.759329 + H ( 8) 2.070484 1.088099 2.174564 2.549296 2.401575 2.390538 + H ( 9) 2.234710 1.087852 2.173964 3.221372 2.561612 3.113765 + H ( 10) 3.221372 2.173964 1.087852 2.234710 4.113839 3.670453 + H ( 11) 2.549296 2.174564 1.088099 2.070484 3.618396 2.485576 + H ( 12) 4.210748 2.848462 2.179894 1.086171 4.888491 4.316205 + H ( 13) 4.532225 3.519283 2.175685 1.086182 5.458300 4.396997 + H ( 14) 3.634007 2.817268 2.175128 1.085913 4.396997 3.300129 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000078 + H ( 9) 2.624214 1.748717 + H ( 10) 3.206087 2.971979 2.305166 + H ( 11) 2.620142 2.809040 2.971979 1.748717 + H ( 12) 4.811574 2.620143 3.206087 2.624214 3.000078 + H ( 13) 4.888491 3.618396 4.113839 2.561612 2.401575 1.759978 + H ( 14) 4.316205 2.485575 3.670452 3.113765 2.390538 1.759329 + H ( 13) + H ( 14) 1.760338 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363093626 1.82e-01 + 2 -155.4311222475 1.09e-02 + 3 -155.4542823070 2.83e-03 + 4 -155.4557756795 3.27e-04 + 5 -155.4557946259 1.89e-05 + 6 -155.4557947010 3.46e-06 + 7 -155.4557947032 5.13e-07 + 8 -155.4557947033 8.48e-08 + 9 -155.4557947033 8.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.40s wall 0.00s + SCF energy in the final basis set = -155.4557947033 + Total energy in the final basis set = -155.4557947033 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0363 -11.0360 -11.0321 -11.0321 -1.0259 -0.9418 -0.8291 -0.7571 + -0.6041 -0.5612 -0.5534 -0.5240 -0.4851 -0.4778 -0.4334 -0.4230 + -0.4076 + -- Virtual -- + 0.5864 0.6222 0.6268 0.6829 0.7006 0.7174 0.7485 0.7526 + 0.7753 0.7769 0.7898 0.8125 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175290 + 2 C -0.098161 + 3 C -0.098161 + 4 C -0.175290 + 5 H 0.056842 + 6 H 0.057733 + 7 H 0.054291 + 8 H 0.050459 + 9 H 0.054126 + 10 H 0.054126 + 11 H 0.050459 + 12 H 0.054291 + 13 H 0.056842 + 14 H 0.057733 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.3658 XY 0.2147 YY -26.8145 + XZ -0.0000 YZ 0.0000 ZZ -26.3886 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7619 XYZ -0.2189 + YYZ -1.0669 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1138 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.0733 XXXY -1.3207 XXYY -73.4365 + XYYY -5.9761 YYYY -73.8059 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -76.8735 XYZZ -1.9257 YYZZ -23.9770 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -68.9613 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0075751 0.0082475 -0.0082475 0.0075751 -0.0001316 0.0020348 + 2 0.0068150 -0.0081867 0.0081872 -0.0068154 -0.0000108 -0.0008904 + 3 -0.0163109 0.0213802 0.0213800 -0.0163108 0.0001091 -0.0008792 + 7 8 9 10 11 12 + 1 -0.0019509 0.0089710 -0.0101372 0.0101372 -0.0089710 0.0019509 + 2 0.0007326 -0.0039565 0.0036660 -0.0036660 0.0039563 -0.0007326 + 3 0.0013048 -0.0072440 0.0016401 0.0016402 -0.0072441 0.0013048 + 13 14 + 1 0.0001316 -0.0020348 + 2 0.0000108 0.0008904 + 3 0.0001091 -0.0008792 + Max gradient component = 2.138E-02 + RMS gradient = 7.688E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8456816174 -0.0748287996 -0.2831813377 + 2 C 0.5993522644 0.4956683962 0.4222573338 + 3 C -0.5993461804 -0.4956437184 0.4222674689 + 4 C -1.8456757990 0.0748393488 -0.2831821565 + 5 H 2.6491186185 0.6560898263 -0.2893101201 + 6 H 1.6154120026 -0.3364059913 -1.3116564983 + 7 H 2.2025737527 -0.9677150004 0.2219428159 + 8 H 0.3547234048 1.3589946244 -0.1931960963 + 9 H 0.7641651489 0.8628687071 1.4329115149 + 10 H -0.7641586939 -0.8628237996 1.4329290603 + 11 H -0.3547175454 -1.3589822654 -0.1931687704 + 12 H -2.2025681983 0.9677352333 0.2219246931 + 13 H -2.6491125436 -0.6560796792 -0.2892966645 + 14 H -1.6154063780 0.3363966471 -1.3116624197 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455794703 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.486 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932214 0.045000 0.045000 0.061897 0.068143 0.078303 + 0.078515 0.083223 0.083282 0.083490 0.083890 0.103918 + 0.103921 0.132304 0.147765 0.160000 0.184853 0.219524 + 0.220007 0.272245 0.283769 0.284411 0.350312 0.350417 + 0.350640 0.351163 0.352575 0.352579 0.352579 0.352677 + 0.352906 0.353108 1.083115 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058639 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409353 + Step Taken. Stepsize is 0.168888 + + Maximum Tolerance Cnvgd? + Gradient 0.027470 0.000300 NO + Displacement 0.126695 0.001200 NO + Energy change 0.006270 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.177637 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52622387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543186 + C ( 3) 2.585646 1.557394 + C ( 4) 3.700131 2.585647 1.543186 + H ( 5) 1.086281 2.177601 3.524834 4.536142 + H ( 6) 1.085342 2.163752 2.808544 3.619608 1.761426 + H ( 7) 1.086762 2.193993 2.870682 4.229217 1.758612 1.759326 + H ( 8) 2.098457 1.089088 2.160887 2.531876 2.431750 2.406295 + H ( 9) 2.211394 1.086705 2.192040 3.254771 2.534271 3.088002 + H ( 10) 3.254771 2.192040 1.086705 2.211394 4.148315 3.684637 + H ( 11) 2.531876 2.160887 1.089088 2.098457 3.601629 2.468853 + H ( 12) 4.229217 2.870682 2.193993 1.086762 4.905456 4.308930 + H ( 13) 4.536142 3.524834 2.177601 1.086281 5.460920 4.381064 + H ( 14) 3.619608 2.808544 2.163752 1.085342 4.381064 3.264773 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030231 + H ( 9) 2.613573 1.745308 + H ( 10) 3.267123 2.958519 2.345769 + H ( 11) 2.603415 2.807391 2.958519 1.745308 + H ( 12) 4.846392 2.603416 3.267123 2.613573 3.030231 + H ( 13) 4.905456 3.601629 4.148315 2.534272 2.431750 1.758612 + H ( 14) 4.308930 2.468853 3.684637 3.088002 2.406295 1.759326 + H ( 13) + H ( 14) 1.761426 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283002943 1.81e-01 + 2 -155.4336223968 1.09e-02 + 3 -155.4568176261 2.83e-03 + 4 -155.4583130220 3.29e-04 + 5 -155.4583323063 1.87e-05 + 6 -155.4583323780 3.40e-06 + 7 -155.4583323801 4.42e-07 + 8 -155.4583323801 7.18e-08 + 9 -155.4583323801 7.97e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4583323801 + Total energy in the final basis set = -155.4583323801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0365 -11.0322 -11.0322 -1.0252 -0.9416 -0.8291 -0.7575 + -0.6037 -0.5620 -0.5519 -0.5248 -0.4813 -0.4788 -0.4317 -0.4235 + -0.4128 + -- Virtual -- + 0.5870 0.6211 0.6335 0.6801 0.6948 0.7180 0.7461 0.7533 + 0.7741 0.7769 0.7891 0.8158 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175856 + 2 C -0.097643 + 3 C -0.097643 + 4 C -0.175856 + 5 H 0.057075 + 6 H 0.056991 + 7 H 0.055090 + 8 H 0.050727 + 9 H 0.053615 + 10 H 0.053615 + 11 H 0.050727 + 12 H 0.055090 + 13 H 0.057075 + 14 H 0.056991 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -27.2594 XY 0.1636 YY -26.7835 + XZ -0.0000 YZ 0.0000 ZZ -26.5043 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5716 XYZ -0.1846 + YYZ -1.0744 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1737 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.5480 XXXY -1.4749 XXYY -73.4730 + XYYY -6.0113 YYYY -73.5459 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.2464 XYZZ -1.7476 YYZZ -24.1037 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0032932 0.0077851 -0.0077851 0.0032932 0.0002719 -0.0003086 + 2 0.0039029 -0.0081180 0.0081183 -0.0039031 -0.0002407 0.0000044 + 3 -0.0099755 0.0156295 0.0156294 -0.0099754 0.0002357 0.0003168 + 7 8 9 10 11 12 + 1 0.0004569 0.0032431 -0.0055293 0.0055293 -0.0032431 -0.0004569 + 2 -0.0001042 -0.0026565 0.0037865 -0.0037865 0.0026564 0.0001042 + 3 -0.0000517 -0.0056377 -0.0005172 -0.0005171 -0.0056377 -0.0000517 + 13 14 + 1 -0.0002719 0.0003086 + 2 0.0002407 -0.0000044 + 3 0.0002357 0.0003168 + Max gradient component = 1.563E-02 + RMS gradient = 5.307E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8484953971 -0.0762718346 -0.2849960951 + 2 C 0.6024765379 0.4933631812 0.4251977546 + 3 C -0.6024704551 -0.4933384506 0.4252078375 + 4 C -1.8484895808 0.0762823487 -0.2849969430 + 5 H 2.6503861252 0.6564195069 -0.2968988182 + 6 H 1.5990741401 -0.3281160027 -1.3108283668 + 7 H 2.2191446118 -0.9732772632 0.2039344939 + 8 H 0.3277450169 1.3649042507 -0.1672987772 + 9 H 0.8064848679 0.8516356723 1.4306574980 + 10 H -0.8064784176 -0.8515908281 1.4306748214 + 11 H -0.3277391410 -1.3648913693 -0.1672713602 + 12 H -2.2191390402 0.9732971607 0.2039162446 + 13 H -2.6503800641 -0.6564094940 -0.2968853239 + 14 H -1.5990685276 0.3281066512 -1.3108341422 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458332380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911793 0.032114 0.045000 0.045002 0.068143 0.078287 + 0.078303 0.083223 0.083300 0.083490 0.084194 0.103855 + 0.103918 0.129366 0.132304 0.159982 0.160000 0.212556 + 0.219524 0.222295 0.272602 0.283769 0.291909 0.350312 + 0.350422 0.350640 0.351882 0.352575 0.352579 0.352579 + 0.352759 0.352906 0.358377 1.116605 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000033 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00332679 + Calculated Step too Large. Step scaled by 0.999734 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008708 0.000300 NO + Displacement 0.201391 0.001200 NO + Energy change -0.002538 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.251911 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.52161315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540578 + C ( 3) 2.586932 1.557692 + C ( 4) 3.701425 2.586932 1.540578 + H ( 5) 1.086177 2.172826 3.524092 4.540832 + H ( 6) 1.086020 2.167779 2.826523 3.635416 1.759756 + H ( 7) 1.086113 2.185978 2.857798 4.215043 1.761654 1.759572 + H ( 8) 2.133470 1.088660 2.160025 2.532492 2.464753 2.459208 + H ( 9) 2.171529 1.087542 2.200987 3.287488 2.485285 3.065263 + H ( 10) 3.287488 2.200987 1.087542 2.171529 4.169850 3.731406 + H ( 11) 2.532492 2.160025 1.088660 2.133470 3.603186 2.512550 + H ( 12) 4.215044 2.857798 2.185978 1.086113 4.891332 4.305855 + H ( 13) 4.540832 3.524092 2.172826 1.086177 5.467820 4.408152 + H ( 14) 3.635416 2.826523 2.167779 1.086020 4.408152 3.288467 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052062 + H ( 9) 2.558265 1.741590 + H ( 10) 3.303262 2.931208 2.357045 + H ( 11) 2.563036 2.848723 2.931208 1.741590 + H ( 12) 4.822989 2.563036 3.303262 2.558265 3.052062 + H ( 13) 4.891331 3.603186 4.169850 2.485285 2.464753 1.761654 + H ( 14) 4.305854 2.512550 3.731406 3.065263 2.459208 1.759572 + H ( 13) + H ( 14) 1.759756 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000010 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329649335 1.82e-01 + 2 -155.4357981588 1.09e-02 + 3 -155.4589726320 2.83e-03 + 4 -155.4604628478 3.34e-04 + 5 -155.4604826689 1.84e-05 + 6 -155.4604827380 3.36e-06 + 7 -155.4604827399 3.84e-07 + 8 -155.4604827399 5.77e-08 + 9 -155.4604827399 7.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604827399 + Total energy in the final basis set = -155.4604827399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0372 -11.0368 -11.0320 -11.0320 -1.0253 -0.9424 -0.8288 -0.7576 + -0.6016 -0.5664 -0.5520 -0.5235 -0.4801 -0.4789 -0.4274 -0.4270 + -0.4158 + -- Virtual -- + 0.5926 0.6151 0.6387 0.6808 0.6912 0.7163 0.7440 0.7524 + 0.7744 0.7849 0.7917 0.8205 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176478 + 2 C -0.097192 + 3 C -0.097192 + 4 C -0.176478 + 5 H 0.057218 + 6 H 0.056185 + 7 H 0.056129 + 8 H 0.051433 + 9 H 0.052705 + 10 H 0.052705 + 11 H 0.051433 + 12 H 0.056129 + 13 H 0.057218 + 14 H 0.056185 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1929 XY 0.1292 YY -26.7311 + XZ -0.0000 YZ 0.0000 ZZ -26.5991 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2273 XYZ -0.1431 + YYZ -0.9375 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.3774 XXXY -1.7956 XXYY -73.5548 + XYYY -6.5758 YYYY -73.1209 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1898 XYZZ -1.8805 YYZZ -24.3423 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.2278 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007512 0.0055265 -0.0055265 0.0007512 -0.0002145 -0.0005855 + 2 0.0013596 -0.0070978 0.0070979 -0.0013597 0.0002580 0.0003831 + 3 -0.0015723 0.0052756 0.0052755 -0.0015723 -0.0001314 -0.0000079 + 7 8 9 10 11 12 + 1 0.0001613 -0.0006930 -0.0000589 0.0000589 0.0006930 -0.0001613 + 2 -0.0001631 -0.0012084 0.0033186 -0.0033186 0.0012084 0.0001631 + 3 -0.0004636 -0.0019472 -0.0011532 -0.0011531 -0.0019473 -0.0004636 + 13 14 + 1 0.0002145 0.0005855 + 2 -0.0002580 -0.0003831 + 3 -0.0001314 -0.0000078 + Max gradient component = 7.098E-03 + RMS gradient = 2.513E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8493537225 -0.0709703068 -0.2929815691 + 2 C 0.6027639730 0.4932470544 0.4148694341 + 3 C -0.6027578948 -0.4932225422 0.4148794974 + 4 C -1.8493479072 0.0709806697 -0.2929823192 + 5 H 2.6531782246 0.6594935320 -0.2846567381 + 6 H 1.6154038459 -0.3065721030 -1.3270023784 + 7 H 2.2047787955 -0.9768570762 0.1893907001 + 8 H 0.3050851043 1.3913120405 -0.1236916969 + 9 H 0.8546824881 0.8114648363 1.4238398621 + 10 H -0.8546760407 -0.8114201686 1.4238563745 + 11 H -0.3050792175 -1.3912982835 -0.1236638043 + 12 H -2.2047731671 0.9768767397 0.1893723452 + 13 H -2.6531721987 -0.6594832369 -0.2846431265 + 14 H -1.6153982572 0.3065623740 -1.3270077576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460482740 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.002 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872592 0.019940 0.045000 0.045014 0.068143 0.078303 + 0.078740 0.083223 0.083302 0.083490 0.084232 0.103918 + 0.104533 0.132304 0.145747 0.159996 0.160000 0.160687 + 0.216082 0.219524 0.232711 0.273856 0.283769 0.292012 + 0.350312 0.350436 0.350640 0.351935 0.352575 0.352579 + 0.352580 0.352764 0.352906 0.358282 1.187347 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001616 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00103202 + Step Taken. Stepsize is 0.206093 + + Maximum Tolerance Cnvgd? + Gradient 0.006487 0.000300 NO + Displacement 0.107377 0.001200 NO + Energy change -0.002150 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.188276 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.46779597 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542639 + C ( 3) 2.585261 1.556638 + C ( 4) 3.699827 2.585261 1.542639 + H ( 5) 1.086159 2.176072 3.523824 4.547729 + H ( 6) 1.085871 2.174810 2.840534 3.645740 1.759232 + H ( 7) 1.086204 2.183796 2.841360 4.199147 1.760274 1.758979 + H ( 8) 2.153388 1.088553 2.170704 2.545474 2.486815 2.493218 + H ( 9) 2.158505 1.087588 2.187927 3.292681 2.475499 3.060326 + H ( 10) 3.292681 2.187927 1.087588 2.158505 4.164402 3.756042 + H ( 11) 2.545474 2.170704 1.088553 2.153388 3.616695 2.559921 + H ( 12) 4.199147 2.841361 2.183796 1.086204 4.881721 4.297903 + H ( 13) 4.547729 3.523824 2.176072 1.086159 5.480052 4.435195 + H ( 14) 3.645740 2.840533 2.174810 1.085871 4.435195 3.305047 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064098 + H ( 9) 2.531657 1.742928 + H ( 10) 3.307689 2.905876 2.317073 + H ( 11) 2.540692 2.892935 2.905876 1.742928 + H ( 12) 4.799874 2.540692 3.307689 2.531657 3.064098 + H ( 13) 4.881720 3.616695 4.164402 2.475499 2.486815 1.760274 + H ( 14) 4.297902 2.559921 3.756042 3.060326 2.493218 1.758979 + H ( 13) + H ( 14) 1.759232 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3281919911 1.81e-01 + 2 -155.4364622577 1.09e-02 + 3 -155.4596146741 2.83e-03 + 4 -155.4611047807 3.36e-04 + 5 -155.4611247911 1.84e-05 + 6 -155.4611248595 3.35e-06 + 7 -155.4611248615 3.70e-07 + 8 -155.4611248615 5.40e-08 + 9 -155.4611248615 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4611248615 + Total energy in the final basis set = -155.4611248615 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0319 -11.0319 -1.0248 -0.9418 -0.8294 -0.7573 + -0.6000 -0.5684 -0.5516 -0.5225 -0.4801 -0.4790 -0.4304 -0.4249 + -0.4152 + -- Virtual -- + 0.5969 0.6126 0.6377 0.6806 0.6897 0.7138 0.7441 0.7524 + 0.7749 0.7876 0.7914 0.8220 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096954 + 3 C -0.096954 + 4 C -0.176603 + 5 H 0.057003 + 6 H 0.055943 + 7 H 0.056286 + 8 H 0.052086 + 9 H 0.052240 + 10 H 0.052240 + 11 H 0.052086 + 12 H 0.056286 + 13 H 0.057003 + 14 H 0.055943 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.1811 XY 0.0859 YY -26.7073 + XZ -0.0000 YZ 0.0000 ZZ -26.6233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0701 XYZ -0.1405 + YYZ -0.8422 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.4923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0374 XXXY -2.2072 XXYY -73.6552 + XYYY -7.0923 YYYY -72.9000 XXXZ 0.0000 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1726 XYZZ -2.0716 YYZZ -24.6285 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3472 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004556 0.0006795 -0.0006795 -0.0004556 -0.0000419 -0.0001543 + 2 -0.0004600 -0.0026354 0.0026354 0.0004600 -0.0000292 0.0003076 + 3 0.0000015 0.0014000 0.0013999 0.0000015 -0.0000792 0.0001895 + 7 8 9 10 11 12 + 1 0.0004515 -0.0011701 0.0005202 -0.0005202 0.0011701 -0.0004515 + 2 -0.0002781 0.0000504 0.0014235 -0.0014235 -0.0000505 0.0002780 + 3 -0.0004729 -0.0002176 -0.0008212 -0.0008212 -0.0002176 -0.0004729 + 13 14 + 1 0.0000419 0.0001543 + 2 0.0000292 -0.0003076 + 3 -0.0000793 0.0001895 + Max gradient component = 2.635E-03 + RMS gradient = 8.408E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8487889865 -0.0645755170 -0.3014489383 + 2 C 0.5993310621 0.4965869612 0.4082604600 + 3 C -0.5993249906 -0.4965625976 0.4082705778 + 4 C -1.8487831703 0.0645857224 -0.3014495634 + 5 H 2.6601007349 0.6569844659 -0.2720278313 + 6 H 1.6279589951 -0.2838943203 -1.3417605464 + 7 H 2.1905974534 -0.9802929344 0.1723317655 + 8 H 0.2985726339 1.4153250619 -0.0921519915 + 9 H 0.8630376052 0.7729249764 1.4265646089 + 10 H -0.8630311705 -0.7728802947 1.4265803342 + 11 H -0.2985667421 -1.4153106820 -0.0921236511 + 12 H -2.1905917715 0.9803123148 0.1723133099 + 13 H -2.6600947418 -0.6569738788 -0.2720142150 + 14 H -1.6279534137 0.2838842517 -1.3417654956 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461124861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.836293 0.016513 0.045000 0.045087 0.068143 0.078303 + 0.078519 0.083223 0.083324 0.083490 0.084044 0.103918 + 0.104674 0.132304 0.140563 0.160000 0.160000 0.160000 + 0.160017 0.161348 0.210469 0.219524 0.223854 0.275049 + 0.283769 0.297249 0.350312 0.350488 0.350640 0.351831 + 0.352575 0.352579 0.352604 0.352763 0.352906 0.358387 + 1.243709 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001126 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019903 + Step Taken. Stepsize is 0.081054 + + Maximum Tolerance Cnvgd? + Gradient 0.005519 0.000300 NO + Displacement 0.044360 0.001200 NO + Energy change -0.000642 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082754 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49539466 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540983 + C ( 3) 2.585008 1.558140 + C ( 4) 3.698007 2.585008 1.540983 + H ( 5) 1.086287 2.175477 3.524472 4.550408 + H ( 6) 1.086150 2.175708 2.846235 3.649005 1.760537 + H ( 7) 1.086006 2.177147 2.830448 4.187106 1.760401 1.759869 + H ( 8) 2.154181 1.087808 2.179333 2.557331 2.487975 2.500203 + H ( 9) 2.152978 1.087908 2.180557 3.291749 2.472564 3.058272 + H ( 10) 3.291749 2.180557 1.087908 2.152978 4.158305 3.763943 + H ( 11) 2.557331 2.179333 1.087808 2.154181 3.628491 2.583579 + H ( 12) 4.187107 2.830448 2.177147 1.086006 4.873158 4.290389 + H ( 13) 4.550408 3.524472 2.175477 1.086287 5.485511 4.446694 + H ( 14) 3.649005 2.846235 2.175708 1.086150 4.446694 3.310995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060552 + H ( 9) 2.515373 1.745338 + H ( 10) 3.301700 2.896897 2.292688 + H ( 11) 2.535676 2.913536 2.896897 1.745338 + H ( 12) 4.780405 2.535676 3.301700 2.515373 3.060552 + H ( 13) 4.873157 3.628491 4.158305 2.472564 2.487975 1.760401 + H ( 14) 4.290389 2.583578 3.763943 3.058272 2.500203 1.759869 + H ( 13) + H ( 14) 1.760537 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3310638323 1.82e-01 + 2 -155.4365971252 1.09e-02 + 3 -155.4597118364 2.83e-03 + 4 -155.4611993982 3.34e-04 + 5 -155.4612191810 1.83e-05 + 6 -155.4612192486 3.27e-06 + 7 -155.4612192505 3.67e-07 + 8 -155.4612192505 5.30e-08 + 9 -155.4612192505 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 1.00s + SCF energy in the final basis set = -155.4612192505 + Total energy in the final basis set = -155.4612192505 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9422 -0.8291 -0.7570 + -0.5996 -0.5696 -0.5520 -0.5225 -0.4794 -0.4794 -0.4315 -0.4244 + -0.4145 + -- Virtual -- + 0.5985 0.6131 0.6361 0.6815 0.6906 0.7130 0.7438 0.7513 + 0.7751 0.7894 0.7918 0.8224 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176570 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176570 + 5 H 0.056985 + 6 H 0.055890 + 7 H 0.056281 + 8 H 0.052364 + 9 H 0.052000 + 10 H 0.052000 + 11 H 0.052364 + 12 H 0.056281 + 13 H 0.056985 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0194 + Tot 0.0194 + Quadrupole Moments (Debye-Ang) + XX -27.1980 XY 0.0923 YY -26.7044 + XZ -0.0000 YZ 0.0000 ZZ -26.6195 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0171 XYZ -0.1546 + YYZ -0.8016 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.8675 XXXY -2.4586 XXYY -73.6812 + XYYY -7.4709 YYYY -72.7626 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1206 XYZZ -2.2386 YYZZ -24.7283 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3108 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000456 0.0003916 -0.0003916 0.0000456 0.0000937 -0.0002348 + 2 0.0000734 -0.0000620 0.0000620 -0.0000734 0.0000335 0.0002138 + 3 0.0005769 -0.0005448 -0.0005448 0.0005769 0.0000806 -0.0000571 + 7 8 9 10 11 12 + 1 -0.0001030 -0.0001018 0.0004198 -0.0004198 0.0001018 0.0001030 + 2 -0.0000434 -0.0000504 0.0001959 -0.0001959 0.0000504 0.0000434 + 3 -0.0000045 0.0000851 -0.0001361 -0.0001361 0.0000851 -0.0000045 + 13 14 + 1 -0.0000937 0.0002348 + 2 -0.0000335 -0.0002138 + 3 0.0000806 -0.0000571 + Max gradient component = 5.769E-04 + RMS gradient = 2.371E-04 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480333023 -0.0599689318 -0.3048253860 + 2 C 0.5989066571 0.4982736573 0.4041721615 + 3 C -0.5989005885 -0.4982493847 0.4041823030 + 4 C -1.8480274860 0.0599790755 -0.3048259246 + 5 H 2.6628228445 0.6573466657 -0.2648915863 + 6 H 1.6328227281 -0.2730829497 -1.3478924998 + 7 H 2.1803665995 -0.9793173548 0.1682105639 + 8 H 0.3031995390 1.4248740173 -0.0829582077 + 9 H 0.8632519600 0.7542808301 1.4279524196 + 10 H -0.8632455261 -0.7542361467 1.4279677593 + 11 H -0.3031936480 -1.4248594562 -0.0829297006 + 12 H -2.1803608765 0.9793366874 0.1681921008 + 13 H -2.6628168747 -0.6573359058 -0.2648779289 + 14 H -1.6328171602 0.2730727258 -1.3478972507 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461219251 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017563 0.044846 0.077757 0.083385 0.083721 0.104769 + 0.135131 0.160353 0.164960 0.198080 0.222690 0.276395 + 0.315631 0.350663 0.351910 0.352717 0.352901 0.363411 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001274 + Step Taken. Stepsize is 0.010691 + + Maximum Tolerance Cnvgd? + Gradient 0.000976 0.000300 NO + Displacement 0.007366 0.001200 NO + Energy change -0.000094 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013487 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47766787 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542030 + C ( 3) 2.584921 1.557219 + C ( 4) 3.698725 2.584921 1.542030 + H ( 5) 1.086155 2.175994 3.523928 4.550435 + H ( 6) 1.086063 2.178148 2.847678 3.651681 1.760062 + H ( 7) 1.086006 2.178225 2.831327 4.188933 1.759970 1.759105 + H ( 8) 2.154888 1.087871 2.178808 2.557044 2.488013 2.503116 + H ( 9) 2.155403 1.087864 2.177925 3.289960 2.475729 3.061196 + H ( 10) 3.289960 2.177925 1.087864 2.155403 4.155909 3.763932 + H ( 11) 2.557044 2.178808 1.087871 2.154888 3.627986 2.583966 + H ( 12) 4.188933 2.831327 2.178225 1.086006 4.874396 4.294450 + H ( 13) 4.550435 3.523928 2.175994 1.086155 5.485030 4.448275 + H ( 14) 3.651681 2.847678 2.178148 1.086063 4.448275 3.316150 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061296 + H ( 9) 2.517102 1.745788 + H ( 10) 3.300539 2.895241 2.286781 + H ( 11) 2.536837 2.913090 2.895241 1.745788 + H ( 12) 4.782762 2.536837 3.300540 2.517102 3.061296 + H ( 13) 4.874395 3.627986 4.155909 2.475729 2.488013 1.759970 + H ( 14) 4.294450 2.583965 3.763931 3.061196 2.503116 1.759105 + H ( 13) + H ( 14) 1.760062 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296910776 1.82e-01 + 2 -155.4366015505 1.09e-02 + 3 -155.4597167798 2.83e-03 + 4 -155.4612048771 3.34e-04 + 5 -155.4612246558 1.83e-05 + 6 -155.4612247235 3.28e-06 + 7 -155.4612247254 3.69e-07 + 8 -155.4612247254 5.37e-08 + 9 -155.4612247254 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612247254 + Total energy in the final basis set = -155.4612247254 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0317 -1.0249 -0.9419 -0.8295 -0.7569 + -0.5995 -0.5694 -0.5519 -0.5222 -0.4798 -0.4794 -0.4314 -0.4246 + -0.4143 + -- Virtual -- + 0.5985 0.6133 0.6357 0.6810 0.6907 0.7126 0.7441 0.7518 + 0.7751 0.7890 0.7915 0.8223 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176625 + 2 C -0.096923 + 3 C -0.096923 + 4 C -0.176625 + 5 H 0.056958 + 6 H 0.055947 + 7 H 0.056224 + 8 H 0.052376 + 9 H 0.052042 + 10 H 0.052042 + 11 H 0.052376 + 12 H 0.056224 + 13 H 0.056958 + 14 H 0.055947 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0196 + Tot 0.0196 + Quadrupole Moments (Debye-Ang) + XX -27.2010 XY 0.0845 YY -26.7063 + XZ -0.0000 YZ 0.0000 ZZ -26.6117 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0075 XYZ -0.1532 + YYZ -0.8045 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9833 XXXY -2.4234 XXYY -73.7026 + XYYY -7.3966 YYYY -72.7535 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1352 XYZZ -2.2287 YYZZ -24.7328 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001206 -0.0002990 0.0002990 -0.0001206 -0.0000107 0.0001197 + 2 -0.0001289 0.0000061 -0.0000061 0.0001289 -0.0000674 0.0000553 + 3 -0.0001170 0.0001592 0.0001592 -0.0001170 0.0000722 -0.0000248 + 7 8 9 10 11 12 + 1 -0.0000402 -0.0001466 -0.0000490 0.0000490 0.0001466 0.0000402 + 2 -0.0000478 -0.0000356 0.0000421 -0.0000421 0.0000356 0.0000478 + 3 -0.0001135 0.0000012 0.0000227 0.0000227 0.0000012 -0.0001135 + 13 14 + 1 0.0000107 -0.0001197 + 2 0.0000674 -0.0000553 + 3 0.0000722 -0.0000248 + Max gradient component = 2.990E-04 + RMS gradient = 1.050E-04 + Gradient time: CPU 1.20 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483770311 -0.0604486917 -0.3051977332 + 2 C 0.5984230142 0.4981351542 0.4043475485 + 3 C -0.5984169467 -0.4981108789 0.4043576873 + 4 C -1.8483712152 0.0604588281 -0.3051982801 + 5 H 2.6625705732 0.6573648223 -0.2656459053 + 6 H 1.6350394522 -0.2754460244 -1.3481723072 + 7 H 2.1817854010 -0.9790348905 0.1685611467 + 8 H 0.3028972547 1.4247102853 -0.0830808145 + 9 H 0.8602467539 0.7532310566 1.4289555695 + 10 H -0.8602403191 -0.7531863530 1.4289708846 + 11 H -0.3028913645 -1.4246957271 -0.0830523107 + 12 H -2.1817796784 0.9790542301 0.1685426898 + 13 H -2.6625646030 -0.6573540765 -0.2656322454 + 14 H -1.6350338829 0.2754357950 -1.3481771066 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461224725 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017474 0.033147 0.077936 0.083404 0.083777 0.111724 + 0.134239 0.160319 0.172232 0.202534 0.223961 0.282654 + 0.348807 0.351092 0.351910 0.352718 0.357976 0.430394 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000285 + Step Taken. Stepsize is 0.007616 + + Maximum Tolerance Cnvgd? + Gradient 0.000492 0.000300 NO + Displacement 0.006265 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009076 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47785407 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541800 + C ( 3) 2.585105 1.557578 + C ( 4) 3.698742 2.585105 1.541800 + H ( 5) 1.086190 2.175893 3.524241 4.550111 + H ( 6) 1.086050 2.177701 2.846689 3.650905 1.760182 + H ( 7) 1.086041 2.178002 2.832207 4.189757 1.760004 1.759233 + H ( 8) 2.154034 1.087890 2.179279 2.557586 2.486609 2.502409 + H ( 9) 2.155381 1.087820 2.178395 3.289991 2.476285 3.060988 + H ( 10) 3.289991 2.178395 1.087820 2.155381 4.156557 3.762713 + H ( 11) 2.557586 2.179279 1.087890 2.154034 3.628625 2.582478 + H ( 12) 4.189757 2.832207 2.178002 1.086041 4.875082 4.294991 + H ( 13) 4.550111 3.524241 2.175893 1.086190 5.484541 4.446500 + H ( 14) 3.650905 2.846689 2.177701 1.086050 4.446500 3.315057 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060652 + H ( 9) 2.516629 1.745817 + H ( 10) 3.300802 2.896273 2.287664 + H ( 11) 2.538945 2.913054 2.896273 1.745817 + H ( 12) 4.783742 2.538945 3.300802 2.516629 3.060652 + H ( 13) 4.875082 3.628625 4.156557 2.476285 2.486609 1.760004 + H ( 14) 4.294991 2.582477 3.762713 3.060988 2.502409 1.759233 + H ( 13) + H ( 14) 1.760182 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3297920989 1.82e-01 + 2 -155.4366035336 1.09e-02 + 3 -155.4597190763 2.83e-03 + 4 -155.4612071717 3.34e-04 + 5 -155.4612269448 1.83e-05 + 6 -155.4612270125 3.28e-06 + 7 -155.4612270144 3.69e-07 + 8 -155.4612270144 5.37e-08 + 9 -155.4612270144 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612270144 + Total energy in the final basis set = -155.4612270144 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9420 -0.8294 -0.7569 + -0.5996 -0.5694 -0.5519 -0.5223 -0.4798 -0.4794 -0.4313 -0.4247 + -0.4143 + -- Virtual -- + 0.5984 0.6134 0.6356 0.6811 0.6908 0.7126 0.7441 0.7516 + 0.7751 0.7890 0.7915 0.8222 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176611 + 2 C -0.096926 + 3 C -0.096926 + 4 C -0.176611 + 5 H 0.056959 + 6 H 0.055954 + 7 H 0.056208 + 8 H 0.052357 + 9 H 0.052059 + 10 H 0.052059 + 11 H 0.052357 + 12 H 0.056208 + 13 H 0.056959 + 14 H 0.055954 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0193 + Tot 0.0193 + Quadrupole Moments (Debye-Ang) + XX -27.2015 XY 0.0877 YY -26.7068 + XZ -0.0000 YZ 0.0000 ZZ -26.6113 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0077 XYZ -0.1559 + YYZ -0.8078 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3036 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0112 XXXY -2.4230 XXYY -73.7028 + XYYY -7.3890 YYYY -72.7628 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1366 XYZZ -2.2314 YYZZ -24.7251 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3319 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000063 -0.0000263 0.0000263 0.0000063 0.0000227 0.0000737 + 2 0.0000271 0.0000136 -0.0000136 -0.0000271 -0.0000503 0.0000651 + 3 -0.0001508 0.0002328 0.0002328 -0.0001508 0.0000774 -0.0000105 + 7 8 9 10 11 12 + 1 -0.0000475 -0.0000345 -0.0000398 0.0000398 0.0000345 0.0000475 + 2 -0.0000556 -0.0000273 0.0000555 -0.0000555 0.0000273 0.0000556 + 3 -0.0000611 -0.0000671 -0.0000208 -0.0000208 -0.0000671 -0.0000611 + 13 14 + 1 -0.0000227 -0.0000737 + 2 0.0000503 -0.0000651 + 3 0.0000774 -0.0000105 + Max gradient component = 2.328E-04 + RMS gradient = 7.497E-05 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8483826779 -0.0605303397 -0.3050143128 + 2 C 0.5986673202 0.4981215904 0.4043984688 + 3 C -0.5986612523 -0.4980973138 0.4044086078 + 4 C -1.8483768620 0.0605404795 -0.3050148615 + 5 H 2.6621987836 0.6578502972 -0.2670445999 + 6 H 1.6342052906 -0.2771020424 -1.3474774676 + 7 H 2.1826856462 -0.9782250050 0.1699201131 + 8 H 0.3038246013 1.4244945350 -0.0838695084 + 9 H 0.8603371723 0.7537972472 1.4288548113 + 10 H -0.8603307372 -0.7537525449 1.4288701388 + 11 H -0.3038187109 -1.4244799924 -0.0838410078 + 12 H -2.1826799245 0.9782443701 0.1699016726 + 13 H -2.6621928132 -0.6578395797 -0.2670309322 + 14 H -1.6341997212 0.2770918279 -1.3474822986 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461227014 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.009465 0.019963 0.077852 0.083412 0.083833 0.112633 + 0.138860 0.160650 0.171044 0.201334 0.223593 0.286851 + 0.349758 0.351507 0.351909 0.352719 0.361502 0.492541 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000632 + Step Taken. Stepsize is 0.025008 + + Maximum Tolerance Cnvgd? + Gradient 0.000225 0.000300 YES + Displacement 0.017532 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.029296 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49087456 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541365 + C ( 3) 2.584859 1.557815 + C ( 4) 3.698066 2.584859 1.541365 + H ( 5) 1.086240 2.175592 3.524197 4.547941 + H ( 6) 1.086075 2.176910 2.843070 3.648024 1.760447 + H ( 7) 1.086058 2.177536 2.834497 4.192077 1.760065 1.759492 + H ( 8) 2.152847 1.087866 2.179581 2.557602 2.483352 2.502647 + H ( 9) 2.155276 1.087824 2.178895 3.289706 2.478236 3.060686 + H ( 10) 3.289706 2.178895 1.087824 2.155276 4.157949 3.758805 + H ( 11) 2.557602 2.179581 1.087866 2.152847 3.628840 2.576817 + H ( 12) 4.192078 2.834497 2.177536 1.086058 4.876576 4.296846 + H ( 13) 4.547941 3.524197 2.175592 1.086240 5.481556 4.439781 + H ( 14) 3.648024 2.843070 2.176910 1.086075 4.439781 3.311578 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059647 + H ( 9) 2.514424 1.745969 + H ( 10) 3.301770 2.897413 2.288743 + H ( 11) 2.543793 2.912586 2.897413 1.745969 + H ( 12) 4.786756 2.543793 3.301770 2.514424 3.059647 + H ( 13) 4.876576 3.628840 4.157949 2.478236 2.483352 1.760065 + H ( 14) 4.296846 2.576817 3.758804 3.060686 2.502647 1.759492 + H ( 13) + H ( 14) 1.760447 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305867647 1.82e-01 + 2 -155.4366106984 1.09e-02 + 3 -155.4597239871 2.83e-03 + 4 -155.4612117012 3.34e-04 + 5 -155.4612314560 1.83e-05 + 6 -155.4612315236 3.27e-06 + 7 -155.4612315255 3.69e-07 + 8 -155.4612315255 5.37e-08 + 9 -155.4612315255 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4612315255 + Total energy in the final basis set = -155.4612315255 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5224 -0.4797 -0.4793 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6136 0.6357 0.6813 0.6911 0.7128 0.7438 0.7514 + 0.7752 0.7891 0.7915 0.8222 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176580 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.176580 + 5 H 0.056957 + 6 H 0.055957 + 7 H 0.056195 + 8 H 0.052337 + 9 H 0.052069 + 10 H 0.052069 + 11 H 0.052337 + 12 H 0.056195 + 13 H 0.056957 + 14 H 0.055957 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0190 + Tot 0.0190 + Quadrupole Moments (Debye-Ang) + XX -27.2035 XY 0.0917 YY -26.7081 + XZ -0.0000 YZ 0.0000 ZZ -26.6105 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0076 XYZ -0.1649 + YYZ -0.8158 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3021 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9384 XXXY -2.3912 XXYY -73.6743 + XYYY -7.3231 YYYY -72.7762 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1139 XYZZ -2.2281 YYZZ -24.7071 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3387 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002188 0.0002711 -0.0002711 0.0002188 0.0000512 -0.0000279 + 2 0.0001976 -0.0000431 0.0000431 -0.0001976 -0.0000051 0.0000633 + 3 -0.0001208 0.0001983 0.0001983 -0.0001208 0.0000867 -0.0000234 + 7 8 9 10 11 12 + 1 -0.0000598 0.0001057 -0.0000155 0.0000155 -0.0001057 0.0000598 + 2 -0.0000316 -0.0000592 0.0000525 -0.0000525 0.0000592 0.0000316 + 3 0.0000208 -0.0001473 -0.0000143 -0.0000143 -0.0001473 0.0000208 + 13 14 + 1 -0.0000512 0.0000279 + 2 0.0000051 -0.0000633 + 3 0.0000867 -0.0000234 + Max gradient component = 2.711E-04 + RMS gradient = 1.147E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480253512 -0.0611152874 -0.3047716695 + 2 C 0.5989449938 0.4979734044 0.4044702058 + 3 C -0.5989389256 -0.4979491260 0.4044803423 + 4 C -1.8480195354 0.0611254318 -0.3047722302 + 5 H 2.6602860569 0.6593678555 -0.2723046247 + 6 H 1.6313763428 -0.2833019305 -1.3455670494 + 7 H 2.1855113797 -0.9755984758 0.1741280335 + 8 H 0.3050208585 1.4239993197 -0.0849539258 + 9 H 0.8605675837 0.7543531434 1.4287665609 + 10 H -0.8605611482 -0.7543084421 1.4287819009 + 11 H -0.3050149679 -1.4239847985 -0.0849254340 + 12 H -2.1855056576 0.9756179217 0.1741096450 + 13 H -2.6602800872 -0.6593572415 -0.2722909299 + 14 H -1.6313707741 0.2832917549 -1.3455720014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231526 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004264 0.020188 0.078209 0.083416 0.083748 0.113105 + 0.137327 0.160907 0.174301 0.198991 0.223564 0.292344 + 0.349913 0.351507 0.351960 0.352727 0.363093 0.601118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000552 + Step Taken. Stepsize is 0.033129 + + Maximum Tolerance Cnvgd? + Gradient 0.000354 0.000300 NO + Displacement 0.019557 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.036391 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48565147 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541379 + C ( 3) 2.585075 1.558082 + C ( 4) 3.698257 2.585075 1.541379 + H ( 5) 1.086248 2.175730 3.524546 4.546117 + H ( 6) 1.086059 2.176833 2.839635 3.646148 1.760417 + H ( 7) 1.086062 2.177503 2.838056 4.196142 1.760070 1.759515 + H ( 8) 2.152777 1.087859 2.179859 2.557910 2.480597 2.505354 + H ( 9) 2.155164 1.087800 2.179225 3.290016 2.481028 3.060645 + H ( 10) 3.290016 2.179225 1.087800 2.155164 4.160154 3.755067 + H ( 11) 2.557910 2.179859 1.087859 2.152777 3.629273 2.571083 + H ( 12) 4.196143 2.838056 2.177503 1.086062 4.879553 4.300925 + H ( 13) 4.546117 3.524546 2.175730 1.086248 5.478552 4.432906 + H ( 14) 3.646147 2.839635 2.176833 1.086059 4.432907 3.309846 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059490 + H ( 9) 2.511398 1.745980 + H ( 10) 3.304174 2.897738 2.289303 + H ( 11) 2.549836 2.912802 2.897738 1.745980 + H ( 12) 4.791777 2.549836 3.304174 2.511398 3.059490 + H ( 13) 4.879553 3.629273 4.160154 2.481028 2.480596 1.760070 + H ( 14) 4.300925 2.571083 3.755066 3.060645 2.505354 1.759515 + H ( 13) + H ( 14) 1.760417 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3302433394 1.82e-01 + 2 -155.4366131123 1.09e-02 + 3 -155.4597275913 2.83e-03 + 4 -155.4612154903 3.34e-04 + 5 -155.4612352383 1.83e-05 + 6 -155.4612353060 3.27e-06 + 7 -155.4612353079 3.69e-07 + 8 -155.4612353079 5.37e-08 + 9 -155.4612353079 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4612353079 + Total energy in the final basis set = -155.4612353079 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0317 -1.0249 -0.9421 -0.8292 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5224 -0.4797 -0.4794 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5983 0.6135 0.6357 0.6813 0.6912 0.7129 0.7437 0.7514 + 0.7751 0.7890 0.7914 0.8223 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176583 + 2 C -0.096933 + 3 C -0.096933 + 4 C -0.176583 + 5 H 0.056958 + 6 H 0.055958 + 7 H 0.056193 + 8 H 0.052332 + 9 H 0.052074 + 10 H 0.052074 + 11 H 0.052332 + 12 H 0.056193 + 13 H 0.056958 + 14 H 0.055958 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0191 + Tot 0.0191 + Quadrupole Moments (Debye-Ang) + XX -27.2024 XY 0.0928 YY -26.7082 + XZ -0.0000 YZ 0.0000 ZZ -26.6109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0118 XYZ -0.1753 + YYZ -0.8232 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2929 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0130 XXXY -2.3491 XXYY -73.6717 + XYYY -7.2298 YYYY -72.7854 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1135 XYZZ -2.2214 YYZZ -24.6920 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001929 0.0003710 -0.0003710 0.0001929 0.0000599 -0.0000467 + 2 0.0002294 0.0000500 -0.0000500 -0.0002294 0.0000000 0.0000421 + 3 -0.0001232 0.0002082 0.0002082 -0.0001232 0.0000421 -0.0000004 + 7 8 9 10 11 12 + 1 -0.0000417 0.0001530 0.0000030 -0.0000030 -0.0001530 0.0000417 + 2 -0.0000094 -0.0000509 0.0000277 -0.0000277 0.0000509 0.0000094 + 3 0.0000526 -0.0001407 -0.0000385 -0.0000385 -0.0001407 0.0000526 + 13 14 + 1 -0.0000599 0.0000467 + 2 -0.0000000 -0.0000421 + 3 0.0000421 -0.0000004 + Max gradient component = 3.710E-04 + RMS gradient = 1.292E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8480944623 -0.0619119437 -0.3047465128 + 2 C 0.5992761663 0.4977834310 0.4045081379 + 3 C -0.5992700976 -0.4977591513 0.4045182700 + 4 C -1.8480886470 0.0619220887 -0.3047470898 + 5 H 2.6582862828 0.6611890973 -0.2792894037 + 6 H 1.6290761698 -0.2913626577 -1.3434516105 + 7 H 2.1897310977 -0.9722927253 0.1790114980 + 8 H 0.3058747465 1.4239264347 -0.0849930893 + 9 H 0.8611923284 0.7540654145 1.4287285555 + 10 H -0.8611858919 -0.7540207161 1.4287438891 + 11 H -0.3058688548 -1.4239119136 -0.0849645991 + 12 H -2.1897253736 0.9723122671 0.1789931729 + 13 H -2.6582803149 -0.6611786188 -0.2792756728 + 14 H -1.6290706035 0.2913525225 -1.3434567217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235308 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002968 0.019547 0.077593 0.083424 0.083588 0.113605 + 0.134375 0.161616 0.173672 0.197650 0.223606 0.300927 + 0.349877 0.351683 0.351958 0.352819 0.364075 0.561405 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000295 + Step Taken. Stepsize is 0.024109 + + Maximum Tolerance Cnvgd? + Gradient 0.000517 0.000300 NO + Displacement 0.015772 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025087 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.49184094 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541447 + C ( 3) 2.584703 1.557719 + C ( 4) 3.697888 2.584703 1.541447 + H ( 5) 1.086229 2.175637 3.524066 4.544128 + H ( 6) 1.086073 2.177003 2.837096 3.644629 1.760373 + H ( 7) 1.086056 2.177631 2.840151 4.198598 1.760124 1.759458 + H ( 8) 2.153517 1.087873 2.179462 2.557286 2.479222 2.508405 + H ( 9) 2.154967 1.087831 2.178849 3.289903 2.482695 3.060674 + H ( 10) 3.289903 2.178849 1.087831 2.154967 4.161029 3.752526 + H ( 11) 2.557286 2.179462 1.087873 2.153517 3.628649 2.566999 + H ( 12) 4.198598 2.840151 2.177631 1.086056 4.880970 4.303594 + H ( 13) 4.544128 3.524066 2.175637 1.086229 5.475572 4.427726 + H ( 14) 3.644629 2.837095 2.177003 1.086073 4.427726 3.308670 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060014 + H ( 9) 2.509104 1.745918 + H ( 10) 3.305825 2.896831 2.288704 + H ( 11) 2.552876 2.912987 2.896831 1.745918 + H ( 12) 4.795073 2.552876 3.305825 2.509104 3.060014 + H ( 13) 4.880970 3.628649 4.161029 2.482695 2.479222 1.760124 + H ( 14) 4.303593 2.566999 3.752526 3.060674 2.508406 1.759458 + H ( 13) + H ( 14) 1.760373 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3304888500 1.82e-01 + 2 -155.4366155113 1.09e-02 + 3 -155.4597294969 2.83e-03 + 4 -155.4612172451 3.34e-04 + 5 -155.4612370024 1.83e-05 + 6 -155.4612370701 3.27e-06 + 7 -155.4612370719 3.69e-07 + 8 -155.4612370720 5.36e-08 + 9 -155.4612370720 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4612370720 + Total energy in the final basis set = -155.4612370720 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9421 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5984 0.6133 0.6359 0.6812 0.6912 0.7130 0.7436 0.7514 + 0.7752 0.7890 0.7914 0.8226 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176581 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176581 + 5 H 0.056957 + 6 H 0.055951 + 7 H 0.056210 + 8 H 0.052338 + 9 H 0.052057 + 10 H 0.052057 + 11 H 0.052338 + 12 H 0.056210 + 13 H 0.056957 + 14 H 0.055951 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0195 + Tot 0.0195 + Quadrupole Moments (Debye-Ang) + XX -27.2022 XY 0.0903 YY -26.7075 + XZ -0.0000 YZ 0.0000 ZZ -26.6119 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0126 XYZ -0.1822 + YYZ -0.8262 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -383.9668 XXXY -2.3060 XXYY -73.6497 + XYYY -7.1455 YYYY -72.7814 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.0956 XYZZ -2.2102 YYZZ -24.6850 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3868 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001371 0.0001778 -0.0001778 0.0001371 0.0000169 -0.0000424 + 2 0.0001034 -0.0000259 0.0000259 -0.0001034 0.0000201 0.0000103 + 3 -0.0000393 0.0000626 0.0000626 -0.0000393 0.0000215 -0.0000035 + 7 8 9 10 11 12 + 1 -0.0000112 0.0000629 0.0000053 -0.0000053 -0.0000629 0.0000112 + 2 -0.0000062 -0.0000151 -0.0000026 0.0000026 0.0000151 0.0000062 + 3 0.0000363 -0.0000689 -0.0000087 -0.0000087 -0.0000689 0.0000363 + 13 14 + 1 -0.0000169 0.0000424 + 2 -0.0000201 -0.0000103 + 3 0.0000215 -0.0000035 + Max gradient component = 1.778E-04 + RMS gradient = 6.204E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8478861075 -0.0626237828 -0.3048958520 + 2 C 0.5992388204 0.4975443795 0.4044341875 + 3 C -0.5992327517 -0.4975201007 0.4044443134 + 4 C -1.8478802925 0.0626339253 -0.3048964437 + 5 H 2.6564419886 0.6624281739 -0.2841341379 + 6 H 1.6274532234 -0.2970389602 -1.3422064135 + 7 H 2.1924649677 -0.9701914372 0.1820375518 + 8 H 0.3055998997 1.4240799869 -0.0842115588 + 9 H 0.8615640883 0.7531856116 1.4287438418 + 10 H -0.8615576513 -0.7531409162 1.4287591550 + 11 H -0.3055940072 -1.4240654495 -0.0841830674 + 12 H -2.1924592399 0.9702110404 0.1820192651 + 13 H -2.6564360225 -0.6624177879 -0.2841203798 + 14 H -1.6274476598 0.2970288462 -1.3422116381 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237072 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003108 0.018233 0.076066 0.083410 0.083549 0.113100 + 0.131638 0.162727 0.171759 0.198913 0.223907 0.311134 + 0.349704 0.351803 0.351988 0.353167 0.364687 0.465576 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000048 + Step Taken. Stepsize is 0.004354 + + Maximum Tolerance Cnvgd? + Gradient 0.000189 0.000300 YES + Displacement 0.003184 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003874 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48275267 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927398 1.82e-01 + 2 -155.4366133864 1.09e-02 + 3 -155.4597294624 2.83e-03 + 4 -155.4612174799 3.34e-04 + 5 -155.4612372491 1.83e-05 + 6 -155.4612373168 3.28e-06 + 7 -155.4612373187 3.69e-07 + 8 -155.4612373187 5.36e-08 + 9 -155.4612373187 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4612373187 + Total energy in the final basis set = -155.4612373187 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237319 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -120.000 + Hessian updated using BFGS update + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003321 0.016960 0.045000 0.074249 0.083441 0.083530 + 0.112163 0.130513 0.164453 0.170275 0.199087 0.225741 + 0.335569 0.350275 0.351717 0.352115 0.352906 0.356740 + 0.367189 0.426105 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.001416 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001069 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Final energy is -155.461237318699 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087845 +H 1 1.087857 2 106.720721 +C 1 1.541676 2 108.850551 3 117.245040 0 +H 4 1.086029 1 110.755959 2 61.845151 0 +H 4 1.086067 1 110.717996 2 -178.142234 0 +H 4 1.086205 1 110.590094 2 -58.154056 0 +C 1 1.557672 2 109.603306 3 -118.671235 0 +H 8 1.087845 1 109.603307 2 -3.211907 0 +H 8 1.087857 1 109.653825 2 -120.051761 0 +C 8 1.541676 1 113.029446 2 118.394034 0 +H 11 1.086029 8 110.755959 1 -60.183905 0 +H 11 1.086067 8 110.717996 1 59.828710 0 +H 11 1.086205 8 110.590094 1 179.816889 0 +$end + +PES scan, value: -120.0000 energy: -155.4612373187 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.584957 1.557672 + C ( 4) 3.698401 2.584957 1.541676 + H ( 5) 1.086205 2.175876 3.524272 4.544458 + H ( 6) 1.086067 2.177379 2.837378 3.645315 1.760225 + H ( 7) 1.086029 2.177828 2.840690 4.199390 1.760073 1.759337 + H ( 8) 2.154101 1.087857 2.179366 2.557463 2.479607 2.509605 + H ( 9) 2.154976 1.087845 2.178712 3.290217 2.483032 3.060838 + H ( 10) 3.290217 2.178712 1.087845 2.154976 4.161368 3.752826 + H ( 11) 2.557463 2.179366 1.087857 2.154101 3.628789 2.567289 + H ( 12) 4.199390 2.840690 2.177828 1.086029 4.881668 4.304657 + H ( 13) 4.544458 3.524272 2.175876 1.086205 5.475770 4.428031 + H ( 14) 3.645315 2.837378 2.177379 1.086067 4.428031 3.309723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060429 + H ( 9) 2.508783 1.745794 + H ( 10) 3.306482 2.896322 2.288351 + H ( 11) 2.553275 2.913291 2.896322 1.745794 + H ( 12) 4.795942 2.553275 3.306482 2.508783 3.060429 + H ( 13) 4.881668 3.628789 4.161368 2.483032 2.479607 1.760073 + H ( 14) 4.304657 2.567289 3.752826 3.060838 2.509605 1.759337 + H ( 13) + H ( 14) 1.760226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000011 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3299927409 1.82e-01 + 2 -155.4366133875 1.09e-02 + 3 -155.4597294635 2.83e-03 + 4 -155.4612174810 3.34e-04 + 5 -155.4612372502 1.83e-05 + 6 -155.4612373179 3.28e-06 + 7 -155.4612373198 3.69e-07 + 8 -155.4612373198 5.36e-08 + 9 -155.4612373198 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4612373198 + Total energy in the final basis set = -155.4612373198 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4312 -0.4248 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176599 + 5 H 0.056962 + 6 H 0.055948 + 7 H 0.056219 + 8 H 0.052349 + 9 H 0.052049 + 10 H 0.052049 + 11 H 0.052349 + 12 H 0.056219 + 13 H 0.056962 + 14 H 0.055948 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -27.2003 XY 0.0888 YY -26.7070 + XZ -0.0000 YZ 0.0000 ZZ -26.6124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0146 XYZ -0.1826 + YYZ -0.8250 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2763 + Hexadecapole Moments (Debye-Ang^3) + XXXX -384.0494 XXXY -2.3010 XXYY -73.6645 + XYYY -7.1343 YYYY -72.7747 XXXZ 0.0001 + XXYZ -0.0000 XYYZ 0.0000 YYYZ -0.0000 + XXZZ -77.1094 XYZZ -2.2088 YYZZ -24.6865 + XZZZ 0.0001 YZZZ 0.0000 ZZZZ -69.3943 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000006 0.0000445 -0.0000445 -0.0000006 0.0000083 -0.0000019 + 2 0.0000262 0.0000132 -0.0000132 -0.0000262 -0.0000052 0.0000009 + 3 -0.0000323 0.0000413 0.0000413 -0.0000323 -0.0000063 0.0000016 + 7 8 9 10 11 12 + 1 -0.0000024 0.0000158 0.0000043 -0.0000043 -0.0000158 0.0000024 + 2 0.0000080 -0.0000124 -0.0000018 0.0000018 0.0000124 -0.0000080 + 3 0.0000031 -0.0000052 -0.0000022 -0.0000022 -0.0000052 0.0000031 + 13 14 + 1 -0.0000083 0.0000019 + 2 0.0000052 -0.0000009 + 3 -0.0000063 0.0000016 + Max gradient component = 4.448E-05 + RMS gradient = 1.728E-05 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.8481400397 -0.0627002930 -0.3050145677 + 2 C 0.5992572788 0.4974859500 0.4043849801 + 3 C -0.5992512101 -0.4974616720 0.4043951041 + 4 C -1.8481342249 0.0627104336 -0.3050151610 + 5 H 2.6565198347 0.6625250479 -0.2847217748 + 6 H 1.6278747381 -0.2976612506 -1.3422308032 + 7 H 2.1930384837 -0.9699689709 0.1821903106 + 8 H 0.3054056828 1.4242775119 -0.0836122282 + 9 H 0.8617354710 0.7527206370 1.4287717108 + 10 H -0.8617290337 -0.7526759431 1.4287870136 + 11 H -0.3053997899 -1.4242629622 -0.0835837337 + 12 H -2.1930327545 0.9699885786 0.1821720269 + 13 H -2.6565138696 -0.6625146722 -0.2847080127 + 14 H -1.6278691754 0.2976511344 -1.3422360413 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237320 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -120.000 -105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.068090 0.078259 + 0.078259 0.083305 0.083305 0.083407 0.083407 0.104042 + 0.104042 0.121349 0.132382 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219528 0.219528 0.270091 + 0.283710 0.283710 0.350615 0.350615 0.350628 0.350628 + 0.352549 0.352549 0.352712 0.352712 0.352755 0.352755 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03463778 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03174241 + Step Taken. Stepsize is 0.253369 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.886459 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92869252 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541662 + C ( 3) 2.582703 1.557547 + C ( 4) 3.565209 2.582703 1.541662 + H ( 5) 1.086201 2.175791 3.522082 4.424477 + H ( 6) 1.086069 2.177385 2.814383 3.409646 1.760238 + H ( 7) 1.086038 2.177856 2.858604 4.093618 1.760093 1.759332 + H ( 8) 2.076756 1.087874 2.179626 2.560925 2.397120 2.412533 + H ( 9) 2.227855 1.087847 2.174336 3.331572 2.562479 3.111515 + H ( 10) 3.331572 2.174336 1.087847 2.227855 4.200535 3.768025 + H ( 11) 2.560925 2.179626 1.087874 2.076756 3.631858 2.580909 + H ( 12) 4.093619 2.858605 2.177856 1.086038 4.786015 4.068644 + H ( 13) 4.424477 3.522082 2.175791 1.086201 5.366582 4.206666 + H ( 14) 3.409646 2.814382 2.177385 1.086069 4.206666 2.951241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003341 + H ( 9) 2.603258 1.747706 + H ( 10) 3.395767 2.894017 2.276387 + H ( 11) 2.548057 2.912650 2.894017 1.747706 + H ( 12) 4.747558 2.548058 3.395767 2.603258 3.003341 + H ( 13) 4.786015 3.631858 4.200535 2.562479 2.397120 1.760093 + H ( 14) 4.068644 2.580909 3.768025 3.111515 2.412533 1.759332 + H ( 13) + H ( 14) 1.760238 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329460648 1.82e-01 + 2 -155.4318463951 1.09e-02 + 3 -155.4549870654 2.83e-03 + 4 -155.4564807897 3.30e-04 + 5 -155.4565000618 1.88e-05 + 6 -155.4565001368 3.28e-06 + 7 -155.4565001388 5.16e-07 + 8 -155.4565001388 8.44e-08 + 9 -155.4565001388 8.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4565001388 + Total energy in the final basis set = -155.4565001388 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0366 -11.0362 -11.0320 -11.0320 -1.0256 -0.9412 -0.8308 -0.7559 + -0.6003 -0.5692 -0.5526 -0.5191 -0.4898 -0.4737 -0.4335 -0.4235 + -0.4085 + -- Virtual -- + 0.5872 0.6229 0.6255 0.6842 0.7041 0.7082 0.7432 0.7533 + 0.7776 0.7794 0.7902 0.8143 0.8621 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.175677 + 2 C -0.098002 + 3 C -0.098002 + 4 C -0.175677 + 5 H 0.056877 + 6 H 0.057398 + 7 H 0.054488 + 8 H 0.050874 + 9 H 0.054042 + 10 H 0.054042 + 11 H 0.050874 + 12 H 0.054488 + 13 H 0.056877 + 14 H 0.057398 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0262 + Tot 0.0262 + Quadrupole Moments (Debye-Ang) + XX -27.3225 XY 0.2060 YY -26.7857 + XZ -0.0000 YZ 0.0000 ZZ -26.4540 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7303 XYZ -0.2198 + YYZ -1.3069 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2412 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.9264 XXXY -4.4386 XXYY -69.7050 + XYYY -9.0491 YYYY -71.0618 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8137 XYZZ -2.3970 YYZZ -26.3887 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.4349 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0073034 0.0089553 -0.0089553 0.0073034 -0.0000325 0.0019038 + 2 0.0077601 -0.0089323 0.0089327 -0.0077604 -0.0000089 -0.0008240 + 3 -0.0131664 0.0178854 0.0178852 -0.0131663 0.0001014 -0.0010984 + 7 8 9 10 11 12 + 1 -0.0017808 0.0084814 -0.0097987 0.0097987 -0.0084814 0.0017808 + 2 0.0006655 -0.0033537 0.0039334 -0.0039333 0.0033536 -0.0006655 + 3 0.0015362 -0.0081311 0.0028730 0.0028731 -0.0081312 0.0015362 + 13 14 + 1 0.0000325 -0.0019038 + 2 0.0000089 0.0008240 + 3 0.0001014 -0.0010984 + Max gradient component = 1.789E-02 + RMS gradient = 7.062E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7820519336 -0.0445021905 -0.3535119839 + 2 C 0.6143025671 0.4786821185 0.5063487595 + 3 C -0.6142964625 -0.4786558119 0.5063585120 + 4 C -1.7820461346 0.0445113668 -0.3535122387 + 5 H 2.5975671024 0.6728416734 -0.3671666630 + 6 H 1.4601470298 -0.2131603954 -1.3769750504 + 7 H 2.1609029478 -0.9825073208 0.0415784582 + 8 H 0.3503127846 1.4135728990 0.0166967677 + 9 H 0.8788770080 0.7232562266 1.5327969751 + 10 H -0.8788705388 -0.7232094668 1.5328116955 + 11 H -0.3503068559 -1.4135563507 0.0167250572 + 12 H -2.1608972834 0.9825241543 0.0415598948 + 13 H -2.5975611387 -0.6728329554 -0.3671526811 + 14 H -1.4601414887 0.2131495824 -1.3769786793 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456500139 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.483 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932929 0.045000 0.045000 0.061847 0.068090 0.078259 + 0.078339 0.083305 0.083306 0.083407 0.083853 0.104042 + 0.104046 0.132382 0.148354 0.160000 0.186028 0.219528 + 0.219539 0.270096 0.283710 0.284025 0.350615 0.350622 + 0.350628 0.351342 0.352549 0.352549 0.352712 0.352731 + 0.352755 0.353044 1.082243 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055335 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00405610 + Step Taken. Stepsize is 0.168032 + + Maximum Tolerance Cnvgd? + Gradient 0.026530 0.000300 NO + Displacement 0.126831 0.001200 NO + Energy change 0.004737 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176921 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.88371122 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542809 + C ( 3) 2.585030 1.557651 + C ( 4) 3.564853 2.585030 1.542809 + H ( 5) 1.086229 2.177006 3.523861 4.422010 + H ( 6) 1.085511 2.165880 2.801650 3.389073 1.761271 + H ( 7) 1.086636 2.191510 2.876438 4.104643 1.758821 1.759266 + H ( 8) 2.105013 1.089083 2.164140 2.543642 2.428044 2.428372 + H ( 9) 2.204659 1.086711 2.191092 3.357825 2.535593 3.085990 + H ( 10) 3.357825 2.191092 1.086711 2.204659 4.228600 3.772456 + H ( 11) 2.543642 2.164140 1.089083 2.105013 3.614332 2.567535 + H ( 12) 4.104643 2.876438 2.191510 1.086636 4.794915 4.053206 + H ( 13) 4.422010 3.523861 2.177006 1.086229 5.362685 4.184184 + H ( 14) 3.389073 2.801650 2.165880 1.085511 4.184184 2.910911 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033719 + H ( 9) 2.592456 1.745132 + H ( 10) 3.448463 2.875230 2.323976 + H ( 11) 2.532361 2.907210 2.875230 1.745132 + H ( 12) 4.772698 2.532362 3.448463 2.592456 3.033719 + H ( 13) 4.794914 3.614332 4.228600 2.535593 2.428043 1.758821 + H ( 14) 4.053206 2.567535 3.772456 3.085990 2.428373 1.759266 + H ( 13) + H ( 14) 1.761271 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3284010382 1.81e-01 + 2 -155.4343792744 1.09e-02 + 3 -155.4575513404 2.83e-03 + 4 -155.4590452473 3.32e-04 + 5 -155.4590648812 1.85e-05 + 6 -155.4590649522 3.20e-06 + 7 -155.4590649540 4.37e-07 + 8 -155.4590649540 6.92e-08 + 9 -155.4590649540 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4590649540 + Total energy in the final basis set = -155.4590649540 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0367 -11.0321 -11.0321 -1.0254 -0.9409 -0.8308 -0.7562 + -0.6003 -0.5704 -0.5508 -0.5198 -0.4859 -0.4762 -0.4305 -0.4240 + -0.4138 + -- Virtual -- + 0.5895 0.6208 0.6327 0.6812 0.6978 0.7099 0.7406 0.7548 + 0.7777 0.7802 0.7896 0.8161 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176179 + 2 C -0.097438 + 3 C -0.097438 + 4 C -0.176179 + 5 H 0.057114 + 6 H 0.056717 + 7 H 0.055231 + 8 H 0.050924 + 9 H 0.053632 + 10 H 0.053632 + 11 H 0.050924 + 12 H 0.055231 + 13 H 0.057114 + 14 H 0.056717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0215 + Tot 0.0215 + Quadrupole Moments (Debye-Ang) + XX -27.2092 XY 0.1398 YY -26.7580 + XZ -0.0000 YZ 0.0000 ZZ -26.5798 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5838 XYZ -0.1810 + YYZ -1.3040 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3283 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.3290 XXXY -4.4773 XXYY -69.5868 + XYYY -8.9930 YYYY -70.8051 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.9482 XYZZ -2.2166 YYZZ -26.4873 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -79.9950 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0030127 0.0081304 -0.0081304 0.0030127 0.0002486 -0.0002806 + 2 0.0040514 -0.0092411 0.0092414 -0.0040516 -0.0002257 -0.0000271 + 3 -0.0074139 0.0128093 0.0128091 -0.0074138 0.0002221 0.0003266 + 7 8 9 10 11 12 + 1 0.0004671 0.0026951 -0.0052873 0.0052873 -0.0026951 -0.0004671 + 2 -0.0001069 -0.0020723 0.0041767 -0.0041767 0.0020721 0.0001069 + 3 -0.0001071 -0.0061239 0.0002870 0.0002870 -0.0061240 -0.0001071 + 13 14 + 1 -0.0002486 0.0002806 + 2 0.0002257 0.0000271 + 3 0.0002220 0.0003266 + Max gradient component = 1.281E-02 + RMS gradient = 4.836E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7818156576 -0.0467741141 -0.3553003081 + 2 C 0.6161260155 0.4764182261 0.5093949705 + 3 C -0.6161199104 -0.4763918635 0.5094046752 + 4 C -1.7818098590 0.0467832562 -0.3553006091 + 5 H 2.5956857276 0.6723352065 -0.3750895687 + 6 H 1.4408012170 -0.2060421711 -1.3734734270 + 7 H 2.1722963081 -0.9878186319 0.0225059509 + 8 H 0.3232996424 1.4172052141 0.0454171582 + 9 H 0.9186751312 0.7115417613 1.5263126095 + 10 H -0.9186686672 -0.7114951396 1.5263271066 + 11 H -0.3232937031 -1.4171880938 0.0454454993 + 12 H -2.1722906338 0.9878351005 0.0224872724 + 13 H -2.5956797742 -0.6723266337 -0.3750755795 + 14 H -1.4407956812 0.2060314125 -1.3734769269 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459064954 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913818 0.031726 0.045000 0.045000 0.068090 0.078259 + 0.078271 0.083305 0.083306 0.083407 0.084156 0.104016 + 0.104042 0.131670 0.132382 0.159990 0.160000 0.216160 + 0.219528 0.222139 0.270220 0.283710 0.289159 0.350613 + 0.350615 0.350628 0.352024 0.352549 0.352550 0.352712 + 0.352733 0.352755 0.358691 1.113741 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000021 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00334609 + Calculated Step too Large. Step scaled by 0.988739 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008585 0.000300 NO + Displacement 0.200082 0.001200 NO + Energy change -0.002565 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.248863 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.92672439 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540396 + C ( 3) 2.582963 1.556757 + C ( 4) 3.561761 2.582963 1.540396 + H ( 5) 1.086138 2.173293 3.521122 4.424545 + H ( 6) 1.086111 2.169367 2.815356 3.399115 1.759486 + H ( 7) 1.086015 2.183812 2.859271 4.085223 1.761632 1.759461 + H ( 8) 2.140632 1.088780 2.162671 2.549600 2.463640 2.480501 + H ( 9) 2.166460 1.087573 2.197453 3.381436 2.490762 3.063700 + H ( 10) 3.381436 2.197453 1.087573 2.166460 4.243672 3.805567 + H ( 11) 2.549600 2.162671 1.088780 2.140632 3.617597 2.617848 + H ( 12) 4.085223 2.859271 2.183812 1.086015 4.778935 4.042783 + H ( 13) 4.424545 3.521122 2.173293 1.086138 5.369026 4.207121 + H ( 14) 3.399115 2.815356 2.169367 1.086111 4.207121 2.928156 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055844 + H ( 9) 2.538458 1.742376 + H ( 10) 3.475560 2.838682 2.345186 + H ( 11) 2.499496 2.939904 2.838682 1.742376 + H ( 12) 4.743295 2.499496 3.475561 2.538458 3.055844 + H ( 13) 4.778935 3.617597 4.243672 2.490762 2.463640 1.761632 + H ( 14) 4.042782 2.617848 3.805566 3.063700 2.480501 1.759461 + H ( 13) + H ( 14) 1.759486 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341218994 1.82e-01 + 2 -155.4365794811 1.09e-02 + 3 -155.4597360782 2.83e-03 + 4 -155.4612245224 3.37e-04 + 5 -155.4612447120 1.82e-05 + 6 -155.4612447802 3.12e-06 + 7 -155.4612447819 3.79e-07 + 8 -155.4612447819 5.45e-08 + 9 -155.4612447819 6.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4612447819 + Total energy in the final basis set = -155.4612447819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0320 -11.0320 -1.0258 -0.9416 -0.8306 -0.7561 + -0.5983 -0.5748 -0.5506 -0.5187 -0.4832 -0.4782 -0.4286 -0.4256 + -0.4164 + -- Virtual -- + 0.5960 0.6146 0.6382 0.6818 0.6943 0.7098 0.7395 0.7541 + 0.7780 0.7879 0.7921 0.8198 0.8494 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176745 + 2 C -0.096856 + 3 C -0.096856 + 4 C -0.176745 + 5 H 0.057233 + 6 H 0.055971 + 7 H 0.056214 + 8 H 0.051506 + 9 H 0.052676 + 10 H 0.052676 + 11 H 0.051506 + 12 H 0.056214 + 13 H 0.057233 + 14 H 0.055971 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y 0.0000 Z 0.0014 + Tot 0.0014 + Quadrupole Moments (Debye-Ang) + XX -27.1367 XY 0.0884 YY -26.7028 + XZ -0.0000 YZ 0.0000 ZZ -26.6889 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2655 XYZ -0.1686 + YYZ -1.1355 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1058 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.1506 XXXY -4.8164 XXYY -69.5898 + XYYY -9.5710 YYYY -70.4476 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7690 XYZZ -2.4029 YYZZ -26.6919 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.1100 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001484 0.0048478 -0.0048478 0.0001484 -0.0002115 -0.0006243 + 2 0.0004495 -0.0065213 0.0065214 -0.0004495 0.0002482 0.0003928 + 3 0.0003303 0.0030529 0.0030528 0.0003303 -0.0000996 0.0001216 + 7 8 9 10 11 12 + 1 0.0001836 -0.0008434 -0.0001191 0.0001191 0.0008434 -0.0001836 + 2 -0.0001493 -0.0008180 0.0035139 -0.0035140 0.0008180 0.0001493 + 3 -0.0005062 -0.0020704 -0.0008286 -0.0008285 -0.0020704 -0.0005062 + 13 14 + 1 0.0002115 0.0006243 + 2 -0.0002482 -0.0003928 + 3 -0.0000996 0.0001216 + Max gradient component = 6.521E-03 + RMS gradient = 2.131E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7804261735 -0.0403543160 -0.3628451597 + 2 C 0.6144656486 0.4778295153 0.5001976114 + 3 C -0.6144595478 -0.4778033438 0.5002073360 + 4 C -1.7804203768 0.0403633130 -0.3628453365 + 5 H 2.5985039543 0.6740975697 -0.3648293165 + 6 H 1.4525743451 -0.1831991469 -1.3883918441 + 7 H 2.1553720008 -0.9894843527 0.0086348113 + 8 H 0.3019531123 1.4386142235 0.0944015922 + 9 H 0.9616949068 0.6709352697 1.5125995987 + 10 H -0.9616884499 -0.6708889413 1.5126132897 + 11 H -0.3019471572 -1.4385961294 0.0944303304 + 12 H -2.1553662945 0.9895005766 0.0086160780 + 13 H -2.5984980230 -0.6740887663 -0.3648152613 + 14 H -1.4525688216 0.1831880580 -1.3883949059 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461244782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.002 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873587 0.019614 0.045000 0.045009 0.068090 0.078259 + 0.078639 0.083305 0.083308 0.083407 0.084198 0.104042 + 0.104654 0.132382 0.145773 0.159998 0.160000 0.160492 + 0.218856 0.219528 0.234695 0.270656 0.283710 0.289551 + 0.350615 0.350628 0.350647 0.352123 0.352549 0.352550 + 0.352712 0.352733 0.352755 0.358656 1.186078 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001606 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109790 + Step Taken. Stepsize is 0.215495 + + Maximum Tolerance Cnvgd? + Gradient 0.006461 0.000300 NO + Displacement 0.113622 0.001200 NO + Energy change -0.002180 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.195305 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87684409 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542562 + C ( 3) 2.581425 1.554756 + C ( 4) 3.560391 2.581425 1.542562 + H ( 5) 1.086122 2.176540 3.520791 4.432863 + H ( 6) 1.085990 2.177018 2.830918 3.411275 1.758889 + H ( 7) 1.086055 2.181239 2.842330 4.067839 1.760336 1.758826 + H ( 8) 2.161590 1.088499 2.171416 2.567917 2.487444 2.516045 + H ( 9) 2.152358 1.087755 2.182539 3.384547 2.479956 3.058159 + H ( 10) 3.384547 2.182539 1.087755 2.152358 4.237107 3.826127 + H ( 11) 2.567917 2.171416 1.088499 2.161590 3.632638 2.672870 + H ( 12) 4.067839 2.842330 2.181239 1.086055 4.770212 4.033958 + H ( 13) 4.432862 3.520791 2.176540 1.086122 5.383505 4.236955 + H ( 14) 3.411275 2.830918 2.177018 1.085990 4.236955 2.948970 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067997 + H ( 9) 2.509595 1.744470 + H ( 10) 3.479468 2.804470 2.312482 + H ( 11) 2.485224 2.975349 2.804470 1.744470 + H ( 12) 4.716915 2.485224 3.479468 2.509595 3.067997 + H ( 13) 4.770212 3.632638 4.237107 2.479956 2.487444 1.760336 + H ( 14) 4.033958 2.672869 3.826126 3.058159 2.516045 1.758826 + H ( 13) + H ( 14) 1.758889 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3305284074 1.82e-01 + 2 -155.4372693255 1.09e-02 + 3 -155.4604039054 2.83e-03 + 4 -155.4618919474 3.39e-04 + 5 -155.4619122663 1.81e-05 + 6 -155.4619123339 3.09e-06 + 7 -155.4619123356 3.67e-07 + 8 -155.4619123356 5.12e-08 + 9 -155.4619123356 6.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4619123356 + Total energy in the final basis set = -155.4619123356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0255 -0.9410 -0.8314 -0.7556 + -0.5965 -0.5770 -0.5502 -0.5179 -0.4830 -0.4784 -0.4325 -0.4227 + -0.4158 + -- Virtual -- + 0.6009 0.6122 0.6379 0.6817 0.6922 0.7079 0.7400 0.7541 + 0.7786 0.7905 0.7920 0.8217 0.8441 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176895 + 2 C -0.096572 + 3 C -0.096572 + 4 C -0.176895 + 5 H 0.057031 + 6 H 0.055697 + 7 H 0.056365 + 8 H 0.052298 + 9 H 0.052077 + 10 H 0.052077 + 11 H 0.052298 + 12 H 0.056365 + 13 H 0.057031 + 14 H 0.055697 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -27.1274 XY 0.0400 YY -26.6712 + XZ -0.0000 YZ -0.0000 ZZ -26.7203 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1221 XYZ -0.1824 + YYZ -1.0082 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.8324 + Hexadecapole Moments (Debye-Ang^3) + XXXX -361.8145 XXXY -5.3007 XXYY -69.7096 + XYYY -10.1524 YYYY -70.1779 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.7768 XYZZ -2.6711 YYZZ -26.9444 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3873 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012030 -0.0007928 0.0007928 -0.0012030 -0.0000501 -0.0001690 + 2 -0.0016189 -0.0008585 0.0008585 0.0016189 -0.0000262 0.0002745 + 3 0.0017314 -0.0005122 -0.0005122 0.0017314 -0.0001110 0.0002351 + 7 8 9 10 11 12 + 1 0.0004004 -0.0011837 0.0004959 -0.0004959 0.0011837 -0.0004004 + 2 -0.0002439 0.0001325 0.0013584 -0.0013584 -0.0001325 0.0002439 + 3 -0.0005345 -0.0001059 -0.0007029 -0.0007029 -0.0001059 -0.0005345 + 13 14 + 1 0.0000501 0.0001690 + 2 0.0000262 -0.0002745 + 3 -0.0001110 0.0002351 + Max gradient component = 1.731E-03 + RMS gradient = 7.985E-04 + Gradient time: CPU 1.18 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7799071919 -0.0321875417 -0.3709913215 + 2 C 0.6104625765 0.4813194226 0.4939976821 + 3 C -0.6104564801 -0.4812933825 0.4940074690 + 4 C -1.7799013961 0.0321963827 -0.3709913383 + 5 H 2.6064859215 0.6721496805 -0.3526440896 + 6 H 1.4659563475 -0.1583919054 -1.4029223223 + 7 H 2.1406122918 -0.9899986396 -0.0076669687 + 8 H 0.2962904267 1.4578810213 0.1300575191 + 9 H 0.9696642536 0.6298250454 1.5099366903 + 10 H -0.9696578031 -0.6297787912 1.5099495573 + 11 H -0.2962844619 -1.4578622219 0.1300866228 + 12 H -2.1406065546 0.9900145700 -0.0076857334 + 13 H -2.6064800100 -0.6721406092 -0.3526300429 + 14 H -1.4659508332 0.1583804983 -1.4029249003 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461912336 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838891 0.016846 0.045000 0.045053 0.068090 0.078259 + 0.078411 0.083305 0.083315 0.083407 0.084008 0.104042 + 0.104805 0.132382 0.142177 0.160000 0.160000 0.160000 + 0.160012 0.161156 0.214987 0.219528 0.223588 0.272027 + 0.283710 0.294913 0.350615 0.350628 0.350638 0.351964 + 0.352549 0.352565 0.352712 0.352743 0.352755 0.358059 + 1.240273 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001110 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017580 + Step Taken. Stepsize is 0.072431 + + Maximum Tolerance Cnvgd? + Gradient 0.005487 0.000300 NO + Displacement 0.038057 0.001200 NO + Energy change -0.000668 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.079019 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87271412 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541040 + C ( 3) 2.583011 1.556329 + C ( 4) 3.562148 2.583011 1.541040 + H ( 5) 1.086239 2.175640 3.522596 4.438912 + H ( 6) 1.086249 2.178276 2.838907 3.419361 1.760117 + H ( 7) 1.085868 2.174956 2.834447 4.059801 1.760433 1.759694 + H ( 8) 2.161796 1.087755 2.178800 2.582053 2.487672 2.522287 + H ( 9) 2.147071 1.088120 2.175621 3.383987 2.476332 3.056291 + H ( 10) 3.383987 2.175621 1.088120 2.147071 4.231648 3.833517 + H ( 11) 2.582053 2.178800 1.087755 2.161796 3.645238 2.698193 + H ( 12) 4.059801 2.834447 2.174956 1.085868 4.766029 4.031261 + H ( 13) 4.438912 3.522596 2.175640 1.086239 5.392169 4.253034 + H ( 14) 3.419361 2.838907 2.178276 1.086249 4.253034 2.961592 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064114 + H ( 9) 2.494254 1.746687 + H ( 10) 3.475271 2.794265 2.293376 + H ( 11) 2.486002 2.990644 2.794265 1.746687 + H ( 12) 4.701668 2.486003 3.475271 2.494254 3.064114 + H ( 13) 4.766028 3.645238 4.231649 2.476332 2.487672 1.760433 + H ( 14) 4.031261 2.698192 3.833517 3.056291 2.522287 1.759694 + H ( 13) + H ( 14) 1.760117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3328650142 1.82e-01 + 2 -155.4373848393 1.09e-02 + 3 -155.4604898465 2.83e-03 + 4 -155.4619760015 3.37e-04 + 5 -155.4619960844 1.81e-05 + 6 -155.4619961517 3.03e-06 + 7 -155.4619961533 3.67e-07 + 8 -155.4619961533 5.15e-08 + 9 -155.4619961533 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4619961533 + Total energy in the final basis set = -155.4619961533 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9414 -0.8312 -0.7551 + -0.5959 -0.5780 -0.5507 -0.5180 -0.4834 -0.4778 -0.4335 -0.4223 + -0.4152 + -- Virtual -- + 0.6021 0.6130 0.6365 0.6826 0.6934 0.7072 0.7399 0.7528 + 0.7784 0.7920 0.7924 0.8225 0.8430 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176907 + 2 C -0.096550 + 3 C -0.096550 + 4 C -0.176907 + 5 H 0.057046 + 6 H 0.055653 + 7 H 0.056349 + 8 H 0.052589 + 9 H 0.051820 + 10 H 0.051820 + 11 H 0.052589 + 12 H 0.056349 + 13 H 0.057046 + 14 H 0.055653 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1405 XY 0.0470 YY -26.6639 + XZ -0.0000 YZ -0.0000 ZZ -26.7210 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0373 XYZ -0.2009 + YYZ -0.9571 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.2573 XXXY -5.5793 XXYY -69.8296 + XYYY -10.5276 YYYY -70.0185 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8346 XYZZ -2.8576 YYZZ -27.0019 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2988 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008320 -0.0010066 0.0010066 -0.0008320 0.0000869 -0.0002318 + 2 -0.0009994 0.0018618 -0.0018619 0.0009995 0.0000277 0.0001902 + 3 0.0022453 -0.0021703 -0.0021703 0.0022453 0.0000383 -0.0000086 + 7 8 9 10 11 12 + 1 -0.0000975 -0.0001238 0.0004354 -0.0004354 0.0001238 0.0000975 + 2 -0.0000378 -0.0000648 0.0001614 -0.0001614 0.0000648 0.0000378 + 3 0.0000012 0.0000661 -0.0001720 -0.0001720 0.0000661 0.0000012 + 13 14 + 1 -0.0000869 0.0002318 + 2 -0.0000277 -0.0001902 + 3 0.0000383 -0.0000086 + Max gradient component = 2.245E-03 + RMS gradient = 8.811E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808698432 -0.0271520170 -0.3735834047 + 2 C 0.6105961272 0.4824192916 0.4898989125 + 3 C -0.6105900328 -0.4823933366 0.4899087166 + 4 C -1.7808640483 0.0271608094 -0.3735833232 + 5 H 2.6106907032 0.6731912232 -0.3447493177 + 6 H 1.4734553242 -0.1472953251 -1.4084741373 + 7 H 2.1331720251 -0.9879235879 -0.0103899705 + 8 H 0.3022039281 1.4644758893 0.1382301523 + 9 H 0.9697454910 0.6119817726 1.5088348774 + 10 H -0.9697390411 -0.6119355533 1.5088473832 + 11 H -0.3021979606 -1.4644569282 0.1382593773 + 12 H -2.1331662676 0.9879394807 -0.0104087087 + 13 H -2.6106848035 -0.6731819781 -0.3447352323 + 14 H -1.4734498177 0.1472837889 -1.4084765014 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461996153 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017857 0.044801 0.078129 0.083389 0.083567 0.104898 + 0.135712 0.160414 0.164498 0.197643 0.223019 0.274365 + 0.315992 0.350806 0.351955 0.352677 0.352900 0.363157 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001240 + Step Taken. Stepsize is 0.009952 + + Maximum Tolerance Cnvgd? + Gradient 0.000921 0.000300 NO + Displacement 0.006362 0.001200 NO + Energy change -0.000084 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013665 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85566648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541989 + C ( 3) 2.583060 1.555260 + C ( 4) 3.563056 2.583060 1.541989 + H ( 5) 1.086119 2.175940 3.522004 4.439212 + H ( 6) 1.086170 2.180644 2.840898 3.422533 1.759721 + H ( 7) 1.085871 2.175964 2.835408 4.061648 1.759979 1.759016 + H ( 8) 2.162368 1.087811 2.178281 2.582308 2.487449 2.525014 + H ( 9) 2.149418 1.088102 2.172637 3.382361 2.479088 3.059133 + H ( 10) 3.382361 2.172637 1.088102 2.149418 4.228928 3.834339 + H ( 11) 2.582308 2.178281 1.087811 2.162368 3.645188 2.699671 + H ( 12) 4.061648 2.835408 2.175964 1.085871 4.767255 4.035540 + H ( 13) 4.439212 3.522004 2.175940 1.086119 5.392003 4.255528 + H ( 14) 3.422533 2.840898 2.180644 1.086170 4.255528 2.967174 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064751 + H ( 9) 2.496029 1.746998 + H ( 10) 3.474392 2.792205 2.286516 + H ( 11) 2.487410 2.990495 2.792205 1.746998 + H ( 12) 4.704063 2.487410 3.474392 2.496029 3.064751 + H ( 13) 4.767255 3.645188 4.228928 2.479088 2.487448 1.759979 + H ( 14) 4.035540 2.699671 3.834339 3.059133 2.525014 1.759016 + H ( 13) + H ( 14) 1.759721 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318819057 1.82e-01 + 2 -155.4373893865 1.09e-02 + 3 -155.4604944020 2.83e-03 + 4 -155.4619809566 3.37e-04 + 5 -155.4620010462 1.81e-05 + 6 -155.4620011136 3.04e-06 + 7 -155.4620011152 3.69e-07 + 8 -155.4620011153 5.22e-08 + 9 -155.4620011153 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4620011153 + Total energy in the final basis set = -155.4620011153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8316 -0.7551 + -0.5958 -0.5778 -0.5506 -0.5178 -0.4838 -0.4778 -0.4334 -0.4224 + -0.4150 + -- Virtual -- + 0.6023 0.6131 0.6361 0.6821 0.6933 0.7068 0.7403 0.7532 + 0.7785 0.7917 0.7921 0.8224 0.8433 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176959 + 2 C -0.096528 + 3 C -0.096528 + 4 C -0.176959 + 5 H 0.057018 + 6 H 0.055714 + 7 H 0.056294 + 8 H 0.052611 + 9 H 0.051850 + 10 H 0.051850 + 11 H 0.052611 + 12 H 0.056294 + 13 H 0.057018 + 14 H 0.055714 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0272 + Tot 0.0272 + Quadrupole Moments (Debye-Ang) + XX -27.1462 XY 0.0408 YY -26.6655 + XZ -0.0000 YZ -0.0000 ZZ -26.7109 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0578 XYZ -0.1998 + YYZ -0.9564 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4241 XXXY -5.5538 XXYY -69.8529 + XYYY -10.4675 YYYY -69.9886 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8595 XYZZ -2.8518 YYZZ -27.0093 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008892 -0.0017120 0.0017120 -0.0008892 -0.0000161 0.0001057 + 2 -0.0011271 0.0018128 -0.0018128 0.0011271 -0.0000583 0.0000338 + 3 0.0015402 -0.0015129 -0.0015129 0.0015402 0.0000549 -0.0000272 + 7 8 9 10 11 12 + 1 -0.0000373 -0.0001320 -0.0000518 0.0000518 0.0001320 0.0000373 + 2 -0.0000299 -0.0000318 0.0000133 -0.0000133 0.0000318 0.0000299 + 3 -0.0000990 0.0000047 0.0000393 0.0000393 0.0000047 -0.0000990 + 13 14 + 1 0.0000161 -0.0001057 + 2 0.0000583 -0.0000338 + 3 0.0000549 -0.0000272 + Max gradient component = 1.813E-03 + RMS gradient = 7.866E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7813188457 -0.0274840161 -0.3740083314 + 2 C 0.6101530195 0.4821181079 0.4899397339 + 3 C -0.6101469250 -0.4820921527 0.4899495307 + 4 C -1.7813130505 0.0274928008 -0.3740082567 + 5 H 2.6105707355 0.6733243302 -0.3446165576 + 6 H 1.4761023633 -0.1488700107 -1.4093215554 + 7 H 2.1345567641 -0.9877831219 -0.0104643984 + 8 H 0.3022363659 1.4643932001 0.1382939822 + 9 H 0.9666325347 0.6104876657 1.5099442769 + 10 H -0.9666260853 -0.6104414279 1.5099567506 + 11 H -0.3022303991 -1.4643742382 0.1383232030 + 12 H -2.1345510020 0.9877990163 -0.0104831357 + 13 H -2.6105648378 -0.6733150779 -0.3446024640 + 14 H -1.4760968585 0.1488584538 -1.4093239547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462001115 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017866 0.036874 0.078367 0.083412 0.083575 0.111655 + 0.133333 0.160412 0.171467 0.199177 0.224544 0.278868 + 0.348906 0.351203 0.351962 0.352708 0.357560 0.418825 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000214 + Step Taken. Stepsize is 0.005875 + + Maximum Tolerance Cnvgd? + Gradient 0.000443 0.000300 NO + Displacement 0.004718 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.85449574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541735 + C ( 3) 2.583338 1.555669 + C ( 4) 3.563261 2.583338 1.541735 + H ( 5) 1.086160 2.175852 3.522409 4.439147 + H ( 6) 1.086160 2.180107 2.840146 3.421989 1.759840 + H ( 7) 1.085901 2.175721 2.836196 4.062482 1.760017 1.759180 + H ( 8) 2.161553 1.087828 2.178785 2.582847 2.486256 2.524138 + H ( 9) 2.149284 1.088062 2.173249 3.382558 2.479361 3.058782 + H ( 10) 3.382558 2.173249 1.088062 2.149284 4.229597 3.833528 + H ( 11) 2.582847 2.178785 1.087828 2.161553 3.645952 2.698511 + H ( 12) 4.062482 2.836196 2.175721 1.085901 4.767909 4.036042 + H ( 13) 4.439147 3.522409 2.175852 1.086160 5.391800 4.254277 + H ( 14) 3.421989 2.840146 2.180107 1.086160 4.254277 2.966154 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064124 + H ( 9) 2.495647 1.746928 + H ( 10) 3.474697 2.793414 2.287547 + H ( 11) 2.489051 2.990668 2.793414 1.746928 + H ( 12) 4.705100 2.489051 3.474697 2.495647 3.064124 + H ( 13) 4.767909 3.645952 4.229597 2.479361 2.486256 1.760017 + H ( 14) 4.036042 2.698510 3.833528 3.058782 2.524138 1.759180 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319646081 1.82e-01 + 2 -155.4373899922 1.09e-02 + 3 -155.4604959362 2.83e-03 + 4 -155.4619825096 3.37e-04 + 5 -155.4620026002 1.81e-05 + 6 -155.4620026676 3.04e-06 + 7 -155.4620026692 3.69e-07 + 8 -155.4620026693 5.22e-08 + 9 -155.4620026692 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4620026692 + Total energy in the final basis set = -155.4620026692 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8315 -0.7551 + -0.5958 -0.5778 -0.5507 -0.5178 -0.4838 -0.4778 -0.4333 -0.4225 + -0.4150 + -- Virtual -- + 0.6022 0.6132 0.6360 0.6823 0.6935 0.7069 0.7402 0.7530 + 0.7784 0.7917 0.7922 0.8223 0.8434 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176946 + 2 C -0.096534 + 3 C -0.096534 + 4 C -0.176946 + 5 H 0.057022 + 6 H 0.055719 + 7 H 0.056284 + 8 H 0.052591 + 9 H 0.051863 + 10 H 0.051863 + 11 H 0.052591 + 12 H 0.056284 + 13 H 0.057022 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1457 XY 0.0441 YY -26.6658 + XZ -0.0000 YZ -0.0000 ZZ -26.7114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0563 XYZ -0.2017 + YYZ -0.9588 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6803 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4805 XXXY -5.5557 XXYY -69.8578 + XYYY -10.4645 YYYY -69.9944 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8661 XYZZ -2.8529 YYZZ -27.0023 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3043 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007788 -0.0014095 0.0014095 -0.0007788 0.0000259 0.0000487 + 2 -0.0009693 0.0017783 -0.0017783 0.0009693 -0.0000421 0.0000558 + 3 0.0015682 -0.0015095 -0.0015094 0.0015682 0.0000556 -0.0000068 + 7 8 9 10 11 12 + 1 -0.0000406 -0.0000303 -0.0000222 0.0000222 0.0000303 0.0000406 + 2 -0.0000386 -0.0000155 0.0000490 -0.0000490 0.0000155 0.0000386 + 3 -0.0000457 -0.0000495 -0.0000123 -0.0000123 -0.0000495 -0.0000457 + 13 14 + 1 -0.0000259 -0.0000487 + 2 0.0000421 -0.0000558 + 3 0.0000556 -0.0000068 + Max gradient component = 1.778E-03 + RMS gradient = 7.386E-04 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7814202878 -0.0275504639 -0.3738117851 + 2 C 0.6104474225 0.4820750860 0.4899299403 + 3 C -0.6104413278 -0.4820491314 0.4899397354 + 4 C -1.7814144923 0.0275592529 -0.3738117125 + 5 H 2.6103597482 0.6737355472 -0.3455040861 + 6 H 1.4754757472 -0.1499942844 -1.4087750149 + 7 H 2.1353473930 -0.9873094258 -0.0094221235 + 8 H 0.3031577826 1.4642914397 0.1375192893 + 9 H 0.9668773795 0.6110653905 1.5098309310 + 10 H -0.9668709303 -0.6110191569 1.5098434150 + 11 H -0.3031518157 -1.4642724933 0.1375485068 + 12 H -2.1353416275 0.9873253427 -0.0094408537 + 13 H -2.6103538526 -0.6737263095 -0.3454899820 + 14 H -1.4754702438 0.1499827356 -1.4087774366 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462002669 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.014021 0.021247 0.078444 0.083370 0.083537 0.112537 + 0.135560 0.160705 0.170279 0.196657 0.224954 0.282887 + 0.349765 0.351525 0.351963 0.352721 0.360577 0.490098 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000246 + Step Taken. Stepsize is 0.012400 + + Maximum Tolerance Cnvgd? + Gradient 0.000137 0.000300 YES + Displacement 0.008674 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014630 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86216335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541448 + C ( 3) 2.583225 1.555834 + C ( 4) 3.562927 2.583225 1.541448 + H ( 5) 1.086191 2.175657 3.522394 4.437930 + H ( 6) 1.086181 2.179584 2.838265 3.420399 1.759996 + H ( 7) 1.085907 2.175408 2.837345 4.063818 1.760061 1.759364 + H ( 8) 2.160873 1.087814 2.178982 2.582805 2.484553 2.524093 + H ( 9) 2.149150 1.088071 2.173670 3.382494 2.480220 3.058498 + H ( 10) 3.382494 2.173670 1.088071 2.149150 4.230271 3.831717 + H ( 11) 2.582805 2.178982 1.087814 2.160873 3.646265 2.695527 + H ( 12) 4.063818 2.837345 2.175408 1.085907 4.768526 4.037151 + H ( 13) 4.437930 3.522394 2.175657 1.086191 5.390081 4.250702 + H ( 14) 3.420399 2.838265 2.179584 1.086181 4.250702 2.963872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063513 + H ( 9) 2.494503 1.746917 + H ( 10) 3.475178 2.794258 2.288367 + H ( 11) 2.491249 2.990556 2.794258 1.746917 + H ( 12) 4.707046 2.491249 3.475178 2.494503 3.063513 + H ( 13) 4.768526 3.646265 4.230271 2.480220 2.484553 1.760061 + H ( 14) 4.037151 2.695527 3.831717 3.058498 2.524093 1.759364 + H ( 13) + H ( 14) 1.759996 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324575606 1.82e-01 + 2 -155.4373929552 1.09e-02 + 3 -155.4604980793 2.83e-03 + 4 -155.4619844202 3.37e-04 + 5 -155.4620045074 1.81e-05 + 6 -155.4620045748 3.04e-06 + 7 -155.4620045764 3.69e-07 + 8 -155.4620045764 5.22e-08 + 9 -155.4620045764 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620045764 + Total energy in the final basis set = -155.4620045764 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5778 -0.5507 -0.5179 -0.4837 -0.4778 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6021 0.6133 0.6360 0.6824 0.6936 0.7069 0.7401 0.7529 + 0.7785 0.7918 0.7922 0.8224 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176929 + 2 C -0.096541 + 3 C -0.096541 + 4 C -0.176929 + 5 H 0.057024 + 6 H 0.055719 + 7 H 0.056283 + 8 H 0.052577 + 9 H 0.051865 + 10 H 0.051865 + 11 H 0.052577 + 12 H 0.056283 + 13 H 0.057024 + 14 H 0.055719 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1461 XY 0.0465 YY -26.6662 + XZ -0.0000 YZ -0.0000 ZZ -26.7118 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0549 XYZ -0.2062 + YYZ -0.9616 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4529 XXXY -5.5362 XXYY -69.8415 + XYYY -10.4263 YYYY -69.9971 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8554 XYZZ -2.8472 YYZZ -26.9933 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.2984 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006634 -0.0012128 0.0012128 -0.0006634 0.0000455 -0.0000184 + 2 -0.0008694 0.0017029 -0.0017030 0.0008694 -0.0000153 0.0000666 + 3 0.0016354 -0.0015898 -0.0015898 0.0016353 0.0000626 -0.0000131 + 7 8 9 10 11 12 + 1 -0.0000470 0.0000460 0.0000106 -0.0000106 -0.0000460 0.0000470 + 2 -0.0000263 -0.0000266 0.0000677 -0.0000677 0.0000266 0.0000263 + 3 0.0000054 -0.0000861 -0.0000142 -0.0000142 -0.0000861 0.0000054 + 13 14 + 1 -0.0000455 0.0000184 + 2 0.0000153 -0.0000666 + 3 0.0000626 -0.0000131 + Max gradient component = 1.703E-03 + RMS gradient = 7.171E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812470832 -0.0279348373 -0.3736599096 + 2 C 0.6106506982 0.4819508458 0.4899265392 + 3 C -0.6106446036 -0.4819248929 0.4899363295 + 4 C -1.7812412873 0.0279436306 -0.3736598461 + 5 H 2.6092473177 0.6746062385 -0.3479142442 + 6 H 1.4740043995 -0.1531488138 -1.4079289413 + 7 H 2.1368789446 -0.9863144629 -0.0072887207 + 8 H 0.3038818762 1.4640840723 0.1368742117 + 9 H 0.9671289944 0.6114339161 1.5097582393 + 10 H -0.9671225462 -0.6113876901 1.5097707272 + 11 H -0.3038759090 -1.4640651390 0.1369034199 + 12 H -2.1368731688 0.9863304283 -0.0073074377 + 13 H -2.6092414284 -0.6745970394 -0.3479001148 + 14 H -1.4739988999 0.1531372733 -1.4079314289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004870 0.020054 0.078483 0.083300 0.083488 0.113667 + 0.133144 0.161321 0.174302 0.194778 0.225002 0.290852 + 0.350122 0.351521 0.351980 0.352777 0.362430 0.644941 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000404 + Step Taken. Stepsize is 0.027574 + + Maximum Tolerance Cnvgd? + Gradient 0.000269 0.000300 YES + Displacement 0.016954 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030820 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86144886 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541359 + C ( 3) 2.583308 1.556097 + C ( 4) 3.562876 2.583308 1.541359 + H ( 5) 1.086210 2.175734 3.522619 4.435913 + H ( 6) 1.086174 2.179325 2.835104 3.418269 1.760029 + H ( 7) 1.085912 2.175265 2.840236 4.067444 1.760070 1.759444 + H ( 8) 2.160565 1.087808 2.179262 2.582925 2.482087 2.525930 + H ( 9) 2.149075 1.088055 2.174117 3.382659 2.482617 3.058336 + H ( 10) 3.382659 2.174117 1.088055 2.149075 4.231856 3.828630 + H ( 11) 2.582925 2.179262 1.087808 2.160565 3.647013 2.690189 + H ( 12) 4.067444 2.840236 2.175265 1.085912 4.770602 4.040858 + H ( 13) 4.435913 3.522619 2.175734 1.086210 5.386895 4.244183 + H ( 14) 3.418269 2.835104 2.179325 1.086174 4.244183 2.960989 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063122 + H ( 9) 2.492048 1.746892 + H ( 10) 3.476907 2.794932 2.289206 + H ( 11) 2.496001 2.990647 2.794932 1.746892 + H ( 12) 4.712057 2.496001 3.476907 2.492048 3.063122 + H ( 13) 4.770602 3.647013 4.231856 2.482617 2.482087 1.760070 + H ( 14) 4.040858 2.690189 3.828630 3.058336 2.525930 1.759444 + H ( 13) + H ( 14) 1.760029 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323507215 1.82e-01 + 2 -155.4373949745 1.09e-02 + 3 -155.4605008300 2.83e-03 + 4 -155.4619872110 3.37e-04 + 5 -155.4620072932 1.81e-05 + 6 -155.4620073607 3.04e-06 + 7 -155.4620073623 3.69e-07 + 8 -155.4620073623 5.22e-08 + 9 -155.4620073623 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620073623 + Total energy in the final basis set = -155.4620073623 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5179 -0.4837 -0.4778 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6021 0.6134 0.6360 0.6824 0.6936 0.7070 0.7398 0.7528 + 0.7786 0.7917 0.7921 0.8225 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176925 + 2 C -0.096540 + 3 C -0.096540 + 4 C -0.176925 + 5 H 0.057025 + 6 H 0.055721 + 7 H 0.056282 + 8 H 0.052565 + 9 H 0.051871 + 10 H 0.051871 + 11 H 0.052565 + 12 H 0.056282 + 13 H 0.057025 + 14 H 0.055721 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0267 + Tot 0.0267 + Quadrupole Moments (Debye-Ang) + XX -27.1453 XY 0.0482 YY -26.6666 + XZ -0.0000 YZ -0.0000 ZZ -26.7122 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0583 XYZ -0.2155 + YYZ -0.9656 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6773 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4944 XXXY -5.4924 XXYY -69.8280 + XYYY -10.3358 YYYY -69.9986 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8506 XYZZ -2.8337 YYZZ -26.9816 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3133 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006363 -0.0010521 0.0010521 -0.0006363 0.0000602 -0.0000523 + 2 -0.0008044 0.0017214 -0.0017214 0.0008044 -0.0000015 0.0000567 + 3 0.0016474 -0.0015968 -0.0015967 0.0016474 0.0000330 0.0000029 + 7 8 9 10 11 12 + 1 -0.0000336 0.0001112 0.0000340 -0.0000340 -0.0001112 0.0000336 + 2 -0.0000074 -0.0000227 0.0000671 -0.0000671 0.0000227 0.0000074 + 3 0.0000471 -0.0000953 -0.0000383 -0.0000383 -0.0000953 0.0000471 + 13 14 + 1 -0.0000602 0.0000524 + 2 0.0000015 -0.0000567 + 3 0.0000330 0.0000029 + Max gradient component = 1.721E-03 + RMS gradient = 7.047E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7812083937 -0.0287889159 -0.3735775224 + 2 C 0.6109898327 0.4817336230 0.4899867178 + 3 C -0.6109837382 -0.4817076728 0.4899964981 + 4 C -1.7812025970 0.0287977138 -0.3735774791 + 5 H 2.6071388039 0.6763943688 -0.3534069634 + 6 H 1.4718065078 -0.1601875926 -1.4064278734 + 7 H 2.1406236358 -0.9841730897 -0.0030831472 + 8 H 0.3048615690 1.4639264332 0.1365608977 + 9 H 0.9676450048 0.6114033353 1.5097151254 + 10 H -0.9676385591 -0.6113571246 1.5097276048 + 11 H -0.3048556007 -1.4639075069 0.1365900895 + 12 H -2.1406178354 0.9841891536 -0.0031018369 + 13 H -2.6071329295 -0.6763852570 -0.3533927789 + 14 H -1.4718010173 0.1601760612 -1.4064305085 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462007362 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003013 0.019831 0.078485 0.083210 0.083485 0.114366 + 0.131775 0.161781 0.174314 0.194108 0.225062 0.296114 + 0.350087 0.351650 0.351977 0.352871 0.362912 0.644414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000242 + Step Taken. Stepsize is 0.023113 + + Maximum Tolerance Cnvgd? + Gradient 0.000506 0.000300 NO + Displacement 0.014747 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86935110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541386 + C ( 3) 2.582876 1.555834 + C ( 4) 3.562277 2.582876 1.541386 + H ( 5) 1.086198 2.175691 3.522155 4.433571 + H ( 6) 1.086185 2.179398 2.832394 3.416243 1.760026 + H ( 7) 1.085912 2.175305 2.842147 4.069913 1.760115 1.759402 + H ( 8) 2.160987 1.087817 2.178986 2.582335 2.480610 2.528448 + H ( 9) 2.149020 1.088072 2.173834 3.382390 2.484528 3.058363 + H ( 10) 3.382390 2.173834 1.088072 2.149020 4.232463 3.826066 + H ( 11) 2.582335 2.178986 1.087817 2.160987 3.646813 2.685809 + H ( 12) 4.069914 2.842147 2.175305 1.085912 4.771623 4.043607 + H ( 13) 4.433571 3.522155 2.175691 1.086198 5.383488 4.238450 + H ( 14) 3.416243 2.832393 2.179398 1.086185 4.238450 2.958584 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063335 + H ( 9) 2.489940 1.746934 + H ( 10) 3.478144 2.794320 2.288863 + H ( 11) 2.498911 2.990587 2.794320 1.746934 + H ( 12) 4.715766 2.498911 3.478145 2.489940 3.063335 + H ( 13) 4.771623 3.646813 4.232463 2.484528 2.480610 1.760115 + H ( 14) 4.043607 2.685808 3.826065 3.058363 2.528448 1.759402 + H ( 13) + H ( 14) 1.760026 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325970337 1.82e-01 + 2 -155.4373979128 1.09e-02 + 3 -155.4605025640 2.83e-03 + 4 -155.4619887486 3.37e-04 + 5 -155.4620088285 1.81e-05 + 6 -155.4620088959 3.04e-06 + 7 -155.4620088975 3.69e-07 + 8 -155.4620088975 5.21e-08 + 9 -155.4620088975 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4620088975 + Total energy in the final basis set = -155.4620088975 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5960 -0.5778 -0.5508 -0.5178 -0.4837 -0.4779 -0.4332 -0.4226 + -0.4151 + -- Virtual -- + 0.6023 0.6134 0.6361 0.6823 0.6936 0.7070 0.7397 0.7528 + 0.7787 0.7917 0.7920 0.8227 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176922 + 2 C -0.096536 + 3 C -0.096536 + 4 C -0.176922 + 5 H 0.057021 + 6 H 0.055717 + 7 H 0.056291 + 8 H 0.052567 + 9 H 0.051862 + 10 H 0.051862 + 11 H 0.052567 + 12 H 0.056291 + 13 H 0.057021 + 14 H 0.055717 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -27.1459 XY 0.0466 YY -26.6663 + XZ -0.0000 YZ -0.0000 ZZ -26.7125 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0609 XYZ -0.2230 + YYZ -0.9673 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4230 XXXY -5.4452 XXYY -69.7978 + XYYY -10.2464 YYYY -69.9930 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8295 XYZZ -2.8185 YYZZ -26.9759 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006535 -0.0011800 0.0011800 -0.0006535 0.0000277 -0.0000537 + 2 -0.0008801 0.0016936 -0.0016936 0.0008801 0.0000181 0.0000255 + 3 0.0016782 -0.0016687 -0.0016687 0.0016782 0.0000222 -0.0000014 + 7 8 9 10 11 12 + 1 -0.0000128 0.0000679 0.0000247 -0.0000247 -0.0000679 0.0000128 + 2 -0.0000043 -0.0000059 0.0000272 -0.0000272 0.0000059 0.0000043 + 3 0.0000429 -0.0000576 -0.0000156 -0.0000156 -0.0000576 0.0000429 + 13 14 + 1 -0.0000277 0.0000537 + 2 -0.0000181 -0.0000255 + 3 0.0000222 -0.0000014 + Max gradient component = 1.694E-03 + RMS gradient = 7.264E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7808954856 -0.0295932853 -0.3736711226 + 2 C 0.6109867853 0.4815251981 0.4900088728 + 3 C -0.6109806912 -0.4814992509 0.4900186440 + 4 C -1.7808896883 0.0296020841 -0.3736710979 + 5 H 2.6050127131 0.6778022088 -0.3579104373 + 6 H 1.4699485727 -0.1660316722 -1.4054144507 + 7 H 2.1434033807 -0.9825631542 0.0000144230 + 8 H 0.3048925084 1.4638895646 0.1370030575 + 9 H 0.9678577780 0.6107445893 1.5097369517 + 10 H -0.9678513345 -0.6106983907 1.5097494115 + 11 H -0.3048865391 -1.4638706301 0.1370322364 + 12 H -2.1433975591 0.9825792932 -0.0000042476 + 13 H -2.6050068516 -0.6777931678 -0.3578962076 + 14 H -1.4699430896 0.1660201427 -1.4054172099 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008897 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002887 0.018883 0.078539 0.083075 0.083503 0.113436 + 0.130304 0.162642 0.172747 0.195003 0.225207 0.306381 + 0.349945 0.351759 0.351974 0.353180 0.363394 0.509300 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000063 + Step Taken. Stepsize is 0.007304 + + Maximum Tolerance Cnvgd? + Gradient 0.000286 0.000300 YES + Displacement 0.005276 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.007073 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86246271 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200950 1.82e-01 + 2 -155.4373968902 1.09e-02 + 3 -155.4605026926 2.83e-03 + 4 -155.4619890924 3.37e-04 + 5 -155.4620091744 1.81e-05 + 6 -155.4620092418 3.04e-06 + 7 -155.4620092434 3.69e-07 + 8 -155.4620092435 5.21e-08 + 9 -155.4620092434 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4620092434 + Total energy in the final basis set = -155.4620092434 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009243 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003220 0.017649 0.078512 0.082934 0.083524 0.111505 + 0.129596 0.163576 0.170910 0.195210 0.225274 0.322391 + 0.350049 0.351810 0.351954 0.354438 0.363746 0.427982 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001308 + + Maximum Tolerance Cnvgd? + Gradient 0.000089 0.000300 YES + Displacement 0.001035 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Final energy is -155.462009243449 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087807 +H 1 1.088078 2 106.806985 +C 1 1.541634 2 109.370758 3 -117.093887 0 +H 4 1.085891 1 110.584119 2 176.397618 0 +H 4 1.086171 1 110.600030 2 56.488640 0 +H 4 1.086175 1 110.907988 2 -63.585360 0 +C 1 1.555746 2 109.748918 3 118.405353 0 +H 8 1.087807 1 109.748918 2 139.729868 0 +H 8 1.088078 1 109.323322 2 -103.433526 0 +C 8 1.541634 1 113.007389 2 17.364924 0 +H 11 1.085891 8 110.584119 1 -61.026307 0 +H 11 1.086171 8 110.600030 1 179.064716 0 +H 11 1.086175 8 110.907988 1 58.990715 0 +$end + +PES scan, value: -105.0000 energy: -155.4620092434 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541634 + C ( 3) 2.582983 1.555746 + C ( 4) 3.562539 2.582983 1.541634 + H ( 5) 1.086171 2.175938 3.522231 4.433358 + H ( 6) 1.086175 2.179805 2.832142 3.416408 1.759888 + H ( 7) 1.085891 2.175529 2.842897 4.070992 1.760069 1.759249 + H ( 8) 2.161576 1.087807 2.178843 2.582358 2.480754 2.529939 + H ( 9) 2.149115 1.088078 2.173599 3.382526 2.485310 3.058591 + H ( 10) 3.382526 2.173599 1.088078 2.149115 4.232770 3.825826 + H ( 11) 2.582358 2.178843 1.087807 2.161576 3.646886 2.685215 + H ( 12) 4.070992 2.842897 2.175529 1.085891 4.772338 4.045018 + H ( 13) 4.433358 3.522231 2.175938 1.086171 5.382966 4.237605 + H ( 14) 3.416408 2.832142 2.179805 1.086175 4.237605 2.958971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063744 + H ( 9) 2.489386 1.746918 + H ( 10) 3.478825 2.793684 2.288415 + H ( 11) 2.499781 2.990681 2.793684 1.746918 + H ( 12) 4.717171 2.499782 3.478825 2.489386 3.063744 + H ( 13) 4.772338 3.646886 4.232770 2.485310 2.480754 1.760069 + H ( 14) 4.045017 2.685214 3.825826 3.058591 2.529939 1.759249 + H ( 13) + H ( 14) 1.759888 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321200991 1.82e-01 + 2 -155.4373968942 1.09e-02 + 3 -155.4605026967 2.83e-03 + 4 -155.4619890965 3.37e-04 + 5 -155.4620091785 1.81e-05 + 6 -155.4620092459 3.04e-06 + 7 -155.4620092475 3.69e-07 + 8 -155.4620092475 5.21e-08 + 9 -155.4620092475 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4620092475 + Total energy in the final basis set = -155.4620092475 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5507 -0.5178 -0.4837 -0.4779 -0.4332 -0.4225 + -0.4151 + -- Virtual -- + 0.6023 0.6133 0.6362 0.6822 0.6934 0.7069 0.7397 0.7528 + 0.7787 0.7916 0.7920 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176939 + 2 C -0.096530 + 3 C -0.096530 + 4 C -0.176939 + 5 H 0.057022 + 6 H 0.055716 + 7 H 0.056296 + 8 H 0.052578 + 9 H 0.051857 + 10 H 0.051857 + 11 H 0.052578 + 12 H 0.056296 + 13 H 0.057022 + 14 H 0.055716 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0270 + Tot 0.0270 + Quadrupole Moments (Debye-Ang) + XX -27.1450 XY 0.0448 YY -26.6661 + XZ -0.0000 YZ -0.0000 ZZ -26.7124 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0646 XYZ -0.2248 + YYZ -0.9667 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -362.4682 XXXY -5.4324 XXYY -69.8028 + XYYY -10.2203 YYYY -69.9880 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0000 YYYZ -0.0001 + XXZZ -75.8357 XYZZ -2.8144 YYZZ -26.9771 + XZZZ 0.0001 YZZZ -0.0000 ZZZZ -80.3564 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007752 -0.0013309 0.0013309 -0.0007752 0.0000096 -0.0000078 + 2 -0.0009642 0.0017696 -0.0017696 0.0009642 -0.0000021 0.0000036 + 3 0.0016414 -0.0016331 -0.0016331 0.0016414 -0.0000049 0.0000015 + 7 8 9 10 11 12 + 1 -0.0000021 0.0000216 0.0000087 -0.0000087 -0.0000216 0.0000021 + 2 0.0000077 -0.0000094 0.0000059 -0.0000059 0.0000094 -0.0000077 + 3 0.0000085 -0.0000087 -0.0000047 -0.0000047 -0.0000087 0.0000085 + 13 14 + 1 -0.0000096 0.0000078 + 2 0.0000021 -0.0000036 + 3 -0.0000049 0.0000015 + Max gradient component = 1.770E-03 + RMS gradient = 7.495E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7810230128 -0.0298037703 -0.3737965159 + 2 C 0.6109692370 0.4814759900 0.4900330636 + 3 C -0.6109631430 -0.4814500435 0.4900428323 + 4 C -1.7810172153 0.0298125675 -0.3737964961 + 5 H 2.6046550784 0.6781406827 -0.3592284631 + 6 H 1.4699573643 -0.1676672509 -1.4053043727 + 7 H 2.1443802469 -0.9821175110 0.0006768775 + 8 H 0.3047040868 1.4639766273 0.1375877552 + 9 H 0.9679231868 0.6102216254 1.5097989701 + 10 H -0.9679167438 -0.6101754296 1.5098114174 + 11 H -0.3046981171 -1.4639576813 0.1376169317 + 12 H -2.1443744186 0.9821336678 0.0006582117 + 13 H -2.6046492211 -0.6781316620 -0.3592142211 + 14 H -1.4699518835 0.1676557175 -1.4053071670 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462009248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -105.000 -90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053584 0.068112 0.078289 + 0.078302 0.083221 0.083221 0.083465 0.083465 0.103986 + 0.103988 0.121305 0.132355 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219560 0.219560 0.271684 + 0.283747 0.283747 0.350357 0.350357 0.350673 0.350673 + 0.352584 0.352584 0.352589 0.352589 0.352918 0.352918 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03324700 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03310742 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892783 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38226889 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541663 + C ( 3) 2.580978 1.555591 + C ( 4) 3.414021 2.580978 1.541663 + H ( 5) 1.086163 2.175893 3.519965 4.301455 + H ( 6) 1.086175 2.179876 2.809711 3.172171 1.759880 + H ( 7) 1.085898 2.175605 2.861267 3.932051 1.760079 1.759219 + H ( 8) 2.084978 1.087823 2.179380 2.605327 2.398390 2.433872 + H ( 9) 2.222758 1.088079 2.169482 3.414115 2.564864 3.110384 + H ( 10) 3.414115 2.169482 1.088079 2.222758 4.262145 3.826124 + H ( 11) 2.605327 2.179380 1.087823 2.084978 3.667141 2.719485 + H ( 12) 3.932051 2.861267 2.175605 1.085898 4.646022 3.773668 + H ( 13) 4.301455 3.519965 2.175893 1.086163 5.263848 4.013965 + H ( 14) 3.172170 2.809711 2.179876 1.086175 4.013965 2.605316 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007773 + H ( 9) 2.585056 1.748497 + H ( 10) 3.559432 2.791742 2.276928 + H ( 11) 2.522006 2.990777 2.791742 1.748497 + H ( 12) 4.617459 2.522006 3.559432 2.585056 3.007773 + H ( 13) 4.646021 3.667141 4.262145 2.564864 2.398390 1.760079 + H ( 14) 3.773668 2.719484 3.826124 3.110384 2.433872 1.759219 + H ( 13) + H ( 14) 1.759880 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344983355 1.82e-01 + 2 -155.4339177289 1.09e-02 + 3 -155.4570521362 2.83e-03 + 4 -155.4585428181 3.33e-04 + 5 -155.4585623861 1.87e-05 + 6 -155.4585624609 2.98e-06 + 7 -155.4585624625 5.10e-07 + 8 -155.4585624626 8.40e-08 + 9 -155.4585624626 8.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4585624626 + Total energy in the final basis set = -155.4585624626 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0262 -0.9401 -0.8334 -0.7538 + -0.5969 -0.5770 -0.5519 -0.5138 -0.4952 -0.4704 -0.4335 -0.4240 + -0.4106 + -- Virtual -- + 0.5923 0.6231 0.6267 0.6853 0.6995 0.7096 0.7369 0.7542 + 0.7826 0.7829 0.7917 0.8119 0.8571 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176587 + 2 C -0.097179 + 3 C -0.097179 + 4 C -0.176587 + 5 H 0.057059 + 6 H 0.057316 + 7 H 0.054605 + 8 H 0.050921 + 9 H 0.053865 + 10 H 0.053865 + 11 H 0.050921 + 12 H 0.054605 + 13 H 0.057059 + 14 H 0.057316 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0117 + Tot 0.0117 + Quadrupole Moments (Debye-Ang) + XX -27.2746 XY 0.1798 YY -26.7498 + XZ -0.0000 YZ 0.0000 ZZ -26.5406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7300 XYZ -0.2160 + YYZ -1.4890 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3985 + Hexadecapole Moments (Debye-Ang^3) + XXXX -340.1208 XXXY -7.6425 XXYY -65.6572 + XYYY -12.2402 YYYY -68.0435 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2447 XYZZ -3.2001 YYZZ -28.7526 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -91.3057 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0068470 0.0089260 -0.0089260 0.0068470 0.0000536 0.0015538 + 2 0.0083937 -0.0091409 0.0091412 -0.0083939 0.0000028 -0.0007637 + 3 -0.0104055 0.0146809 0.0146807 -0.0104054 0.0000508 -0.0014222 + 7 8 9 10 11 12 + 1 -0.0016329 0.0078450 -0.0092388 0.0092388 -0.0078450 0.0016329 + 2 0.0005945 -0.0026045 0.0039500 -0.0039500 0.0026043 -0.0005945 + 3 0.0017279 -0.0086904 0.0040586 0.0040587 -0.0086904 0.0017279 + 13 14 + 1 -0.0000536 -0.0015538 + 2 -0.0000028 0.0007636 + 3 0.0000508 -0.0014222 + Max gradient component = 1.468E-02 + RMS gradient = 6.461E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7070003079 -0.0066871284 -0.4176948681 + 2 C 0.6293182108 0.4571006451 0.5824189237 + 3 C -0.6293120855 -0.4570728652 0.5824282144 + 4 C -1.7069945262 0.0066950551 -0.4176944135 + 5 H 2.5397318660 0.6905106259 -0.4326429811 + 6 H 1.3006732652 -0.0719345920 -1.4228897508 + 7 H 2.0878022869 -0.9855520233 -0.1420371007 + 8 H 0.3631290557 1.4506397690 0.2283255137 + 9 H 0.9857650877 0.5695626125 1.6042871360 + 10 H -0.9857586115 -0.5695145429 1.6042987819 + 11 H -0.3631230546 -1.4506190208 0.2283544415 + 12 H -2.0877965135 0.9855653582 -0.1420558623 + 13 H -2.5397260258 -0.6905030697 -0.4326285049 + 14 H -1.3006677924 0.0719227058 -1.4228907063 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458562463 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.482 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.930565 0.045000 0.045000 0.061334 0.068112 0.078302 + 0.078305 0.083221 0.083275 0.083465 0.083815 0.103986 + 0.103988 0.132355 0.148325 0.160000 0.183185 0.219560 + 0.219568 0.271754 0.283747 0.283908 0.350357 0.350457 + 0.350673 0.351329 0.352584 0.352589 0.352589 0.352719 + 0.352918 0.353194 1.084755 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00057908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404636 + Step Taken. Stepsize is 0.168780 + + Maximum Tolerance Cnvgd? + Gradient 0.027263 0.000300 NO + Displacement 0.128491 0.001200 NO + Energy change 0.003447 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176915 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.37466353 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542577 + C ( 3) 2.581838 1.554551 + C ( 4) 3.411532 2.581838 1.542577 + H ( 5) 1.086119 2.176435 3.519911 4.296374 + H ( 6) 1.085428 2.168590 2.796144 3.150796 1.760568 + H ( 7) 1.086540 2.189329 2.878207 3.939967 1.758758 1.758892 + H ( 8) 2.113483 1.089243 2.162026 2.591026 2.429689 2.450008 + H ( 9) 2.199035 1.086932 2.185510 3.435299 2.537161 3.084697 + H ( 10) 3.435299 2.185510 1.086932 2.199035 4.285164 3.823701 + H ( 11) 2.591026 2.162026 1.089243 2.113483 3.651257 2.711613 + H ( 12) 3.939967 2.878207 2.189329 1.086540 4.650960 3.755524 + H ( 13) 4.296374 3.519911 2.176435 1.086119 5.257070 3.990647 + H ( 14) 3.150796 2.796144 2.168590 1.085428 3.990647 2.567288 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038579 + H ( 9) 2.573781 1.746788 + H ( 10) 3.606547 2.768560 2.331100 + H ( 11) 2.512849 2.979959 2.768560 1.746788 + H ( 12) 4.637302 2.512849 3.606547 2.573781 3.038579 + H ( 13) 4.650960 3.651257 4.285164 2.537161 2.429689 1.758758 + H ( 14) 3.755524 2.711613 3.823701 3.084697 2.450009 1.758892 + H ( 13) + H ( 14) 1.760568 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321695724 1.82e-01 + 2 -155.4364124943 1.09e-02 + 3 -155.4595844077 2.83e-03 + 4 -155.4610746072 3.36e-04 + 5 -155.4610945827 1.82e-05 + 6 -155.4610946532 2.87e-06 + 7 -155.4610946546 4.25e-07 + 8 -155.4610946547 6.59e-08 + 9 -155.4610946547 7.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4610946547 + Total energy in the final basis set = -155.4610946547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0320 -11.0320 -1.0263 -0.9399 -0.8336 -0.7539 + -0.5974 -0.5784 -0.5497 -0.5142 -0.4912 -0.4742 -0.4296 -0.4246 + -0.4160 + -- Virtual -- + 0.5948 0.6204 0.6350 0.6832 0.7010 0.7027 0.7342 0.7566 + 0.7840 0.7846 0.7910 0.8121 0.8533 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177065 + 2 C -0.096589 + 3 C -0.096589 + 4 C -0.177065 + 5 H 0.057345 + 6 H 0.056746 + 7 H 0.055320 + 8 H 0.050703 + 9 H 0.053540 + 10 H 0.053540 + 11 H 0.050703 + 12 H 0.055320 + 13 H 0.057345 + 14 H 0.056746 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y -0.0000 Z -0.0080 + Tot 0.0080 + Quadrupole Moments (Debye-Ang) + XX -27.1517 XY 0.1018 YY -26.7304 + XZ -0.0000 YZ 0.0000 ZZ -26.6684 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6236 XYZ -0.1746 + YYZ -1.4756 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5100 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.2859 XXXY -7.5531 XXYY -65.5172 + XYYY -12.0834 YYYY -67.7433 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2501 XYZZ -3.0436 YYZZ -28.7750 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.0272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025529 0.0081160 -0.0081160 0.0025529 0.0002443 -0.0003773 + 2 0.0041061 -0.0100449 0.0100451 -0.0041062 -0.0002339 -0.0000736 + 3 -0.0054667 0.0102667 0.0102665 -0.0054666 0.0001457 0.0003458 + 7 8 9 10 11 12 + 1 0.0004796 0.0019624 -0.0047067 0.0047067 -0.0019624 -0.0004796 + 2 -0.0001054 -0.0014048 0.0042696 -0.0042695 0.0014047 0.0001054 + 3 -0.0001898 -0.0061757 0.0010740 0.0010741 -0.0061758 -0.0001898 + 13 14 + 1 -0.0002443 0.0003773 + 2 0.0002339 0.0000736 + 3 0.0001457 0.0003458 + Max gradient component = 1.027E-02 + RMS gradient = 4.427E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057410639 -0.0097719593 -0.4192939163 + 2 C 0.6308298728 0.4541225615 0.5851513446 + 3 C -0.6308237472 -0.4540947286 0.5851605762 + 4 C -1.7057352839 0.0097798552 -0.4192935224 + 5 H 2.5364623256 0.6896190138 -0.4395309250 + 6 H 1.2819692231 -0.0656064425 -1.4170181931 + 7 H 2.0964618702 -0.9904494174 -0.1620414434 + 8 H 0.3375921910 1.4512421127 0.2592467087 + 9 H 1.0240887193 0.5565813707 1.5932534781 + 10 H -1.0240822465 -0.5565335228 1.5932648792 + 11 H -0.3375861789 -1.4512207500 0.2592756349 + 12 H -2.0964560983 0.9904623609 -0.1620603046 + 13 H -2.5364564898 -0.6896115915 -0.4395164638 + 14 H -1.2819637506 0.0655946667 -1.4170190294 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461094655 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.914643 0.032154 0.045000 0.045001 0.068112 0.078296 + 0.078302 0.083221 0.083272 0.083465 0.084116 0.103965 + 0.103988 0.132355 0.133363 0.159986 0.160000 0.215601 + 0.219560 0.223369 0.271609 0.283747 0.287808 0.350357 + 0.350504 0.351920 0.352584 0.352588 0.352589 0.352771 + 0.352918 0.358636 1.111434 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000009 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00304681 + Step Taken. Stepsize is 0.289637 + + Maximum Tolerance Cnvgd? + Gradient 0.008070 0.000300 NO + Displacement 0.193161 0.001200 NO + Energy change -0.002532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240733 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.43976489 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540311 + C ( 3) 2.578331 1.552686 + C ( 4) 3.406728 2.578331 1.540311 + H ( 5) 1.086028 2.172602 3.515816 4.298066 + H ( 6) 1.085848 2.172595 2.809335 3.160500 1.758496 + H ( 7) 1.085977 2.181998 2.859662 3.918343 1.761327 1.758972 + H ( 8) 2.147755 1.089182 2.160282 2.603801 2.464272 2.500265 + H ( 9) 2.162957 1.087708 2.189133 3.450006 2.495011 3.063843 + H ( 10) 3.450006 2.189133 1.087708 2.162957 4.293057 3.845518 + H ( 11) 2.603801 2.160282 1.089182 2.147755 3.657477 2.768004 + H ( 12) 3.918343 2.859662 2.181998 1.085977 4.634757 3.743109 + H ( 13) 4.298066 3.515816 2.172602 1.086028 5.263061 4.013571 + H ( 14) 3.160500 2.809335 2.172595 1.085848 4.013571 2.587203 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059700 + H ( 9) 2.522077 1.744937 + H ( 10) 3.624499 2.726806 2.360482 + H ( 11) 2.493486 3.001819 2.726806 1.744937 + H ( 12) 4.605101 2.493486 3.624499 2.522077 3.059700 + H ( 13) 4.634757 3.657477 4.293057 2.495011 2.464272 1.761327 + H ( 14) 3.743109 2.768004 3.845518 3.063843 2.500265 1.758972 + H ( 13) + H ( 14) 1.758496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3388934123 1.82e-01 + 2 -155.4384314704 1.09e-02 + 3 -155.4615936524 2.83e-03 + 4 -155.4630786001 3.41e-04 + 5 -155.4630991542 1.80e-05 + 6 -155.4630992221 2.78e-06 + 7 -155.4630992235 3.71e-07 + 8 -155.4630992235 5.13e-08 + 9 -155.4630992235 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4630992235 + Total energy in the final basis set = -155.4630992235 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0268 -0.9405 -0.8335 -0.7535 + -0.5956 -0.5826 -0.5493 -0.5133 -0.4885 -0.4766 -0.4298 -0.4246 + -0.4176 + -- Virtual -- + 0.6008 0.6153 0.6407 0.6837 0.7003 0.7015 0.7341 0.7560 + 0.7846 0.7918 0.7933 0.8150 0.8420 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177566 + 2 C -0.095957 + 3 C -0.095957 + 4 C -0.177566 + 5 H 0.057431 + 6 H 0.056108 + 7 H 0.056234 + 8 H 0.051159 + 9 H 0.052590 + 10 H 0.052590 + 11 H 0.051159 + 12 H 0.056234 + 13 H 0.057431 + 14 H 0.056108 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0114 + Tot 0.0114 + Quadrupole Moments (Debye-Ang) + XX -27.0810 XY 0.0419 YY -26.6765 + XZ -0.0000 YZ -0.0000 ZZ -26.7776 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3461 XYZ -0.1829 + YYZ -1.2800 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3970 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.7153 XXXY -7.9262 XXYY -65.5087 + XYYY -12.6335 YYYY -67.4828 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.0457 XYZZ -3.2826 YYZZ -28.8687 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.3313 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001270 0.0043208 -0.0043208 -0.0001270 -0.0002608 -0.0005206 + 2 -0.0001651 -0.0062839 0.0062839 0.0001652 0.0002749 0.0003118 + 3 0.0010114 0.0017577 0.0017576 0.0010114 -0.0000750 0.0002609 + 7 8 9 10 11 12 + 1 0.0001925 -0.0010549 0.0000168 -0.0000168 0.0010549 -0.0001925 + 2 -0.0001143 -0.0003337 0.0033512 -0.0033512 0.0003337 0.0001143 + 3 -0.0005191 -0.0019310 -0.0005049 -0.0005048 -0.0019310 -0.0005191 + 13 14 + 1 0.0002608 0.0005206 + 2 -0.0002749 -0.0003118 + 3 -0.0000750 0.0002609 + Max gradient component = 6.284E-03 + RMS gradient = 1.948E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033650104 -0.0025097806 -0.4259929506 + 2 C 0.6281465370 0.4562422830 0.5770070078 + 3 C -0.6281404149 -0.4562146138 0.5770162789 + 4 C -1.7033592330 0.0025175453 -0.4259924138 + 5 H 2.5392250367 0.6908756716 -0.4294343165 + 6 H 1.2929269775 -0.0418544307 -1.4305124324 + 7 H 2.0788489629 -0.9900133236 -0.1746054357 + 8 H 0.3202040813 1.4663672809 0.3102921706 + 9 H 1.0610457772 0.5168964548 1.5730129137 + 10 H -1.0610393114 -0.5168490148 1.5730235381 + 11 H -0.3201980521 -1.4663449052 0.3103213840 + 12 H -2.0788431834 0.9900260275 -0.1746242996 + 13 H -2.5392192060 -0.6908680402 -0.4294198216 + 14 H -1.2929215117 0.0418423752 -1.4305127994 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463099223 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.002 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875707 0.019854 0.045000 0.045001 0.068112 0.078302 + 0.078583 0.083221 0.083286 0.083465 0.084138 0.103988 + 0.104566 0.132355 0.146485 0.159993 0.160000 0.160494 + 0.219088 0.219560 0.234122 0.271571 0.283747 0.288584 + 0.350357 0.350562 0.350673 0.352079 0.352584 0.352589 + 0.352591 0.352784 0.352918 0.358752 1.180443 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001607 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00097894 + Step Taken. Stepsize is 0.201743 + + Maximum Tolerance Cnvgd? + Gradient 0.006419 0.000300 NO + Displacement 0.107319 0.001200 NO + Energy change -0.002005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.185917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.38104253 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542499 + C ( 3) 2.577706 1.550506 + C ( 4) 3.406692 2.577706 1.542499 + H ( 5) 1.086052 2.176081 3.516373 4.308328 + H ( 6) 1.085797 2.179800 2.825461 3.174465 1.758034 + H ( 7) 1.085982 2.179403 2.843886 3.901212 1.760018 1.758622 + H ( 8) 2.166851 1.088640 2.167807 2.626704 2.487010 2.532374 + H ( 9) 2.150204 1.088048 2.173690 3.449696 2.485590 3.058779 + H ( 10) 3.449696 2.173690 1.088048 2.150204 4.285238 3.859485 + H ( 11) 2.626704 2.167807 1.088640 2.166851 3.674138 2.824587 + H ( 12) 3.901212 2.843886 2.179403 1.085982 4.628435 3.733860 + H ( 13) 4.308328 3.516373 2.176081 1.086052 5.279771 4.044847 + H ( 14) 3.174465 2.825461 2.179800 1.085797 4.044847 2.612338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070228 + H ( 9) 2.495231 1.747195 + H ( 10) 3.625187 2.690053 2.336826 + H ( 11) 2.490538 3.026571 2.690053 1.747195 + H ( 12) 4.577599 2.490538 3.625187 2.495231 3.070228 + H ( 13) 4.628435 3.674138 4.285238 2.485590 2.487010 1.760018 + H ( 14) 3.733860 2.824587 3.859485 3.058779 2.532374 1.758622 + H ( 13) + H ( 14) 1.758034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3356435406 1.82e-01 + 2 -155.4390330685 1.09e-02 + 3 -155.4621759854 2.83e-03 + 4 -155.4636608495 3.42e-04 + 5 -155.4636814618 1.80e-05 + 6 -155.4636815295 2.76e-06 + 7 -155.4636815308 3.63e-07 + 8 -155.4636815308 4.95e-08 + 9 -155.4636815308 6.36e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4636815308 + Total energy in the final basis set = -155.4636815308 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0316 -11.0316 -1.0266 -0.9399 -0.8344 -0.7529 + -0.5936 -0.5846 -0.5490 -0.5128 -0.4882 -0.4770 -0.4335 -0.4219 + -0.4170 + -- Virtual -- + 0.6054 0.6138 0.6404 0.6835 0.6984 0.7001 0.7349 0.7555 + 0.7850 0.7933 0.7934 0.8178 0.8355 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177696 + 2 C -0.095685 + 3 C -0.095685 + 4 C -0.177696 + 5 H 0.057226 + 6 H 0.055837 + 7 H 0.056357 + 8 H 0.052022 + 9 H 0.051938 + 10 H 0.051938 + 11 H 0.052022 + 12 H 0.056357 + 13 H 0.057226 + 14 H 0.055837 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0278 + Tot 0.0278 + Quadrupole Moments (Debye-Ang) + XX -27.0776 XY -0.0031 YY -26.6422 + XZ 0.0000 YZ -0.0000 ZZ -26.8073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2374 XYZ -0.2082 + YYZ -1.1329 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2116 + Hexadecapole Moments (Debye-Ang^3) + XXXX -338.4858 XXXY -8.4937 XXYY -65.6607 + XYYY -13.2542 YYYY -67.2985 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.1171 XYZZ -3.6038 YYZZ -29.0258 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.7417 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014308 -0.0014814 0.0014814 -0.0014308 -0.0000613 -0.0001188 + 2 -0.0021328 0.0001461 -0.0001461 0.0021328 0.0000034 0.0001842 + 3 0.0018429 -0.0009423 -0.0009423 0.0018429 -0.0001574 0.0002634 + 7 8 9 10 11 12 + 1 0.0003597 -0.0010220 0.0004987 -0.0004987 0.0010220 -0.0003597 + 2 -0.0001495 0.0001765 0.0011299 -0.0011299 -0.0001765 0.0001495 + 3 -0.0004857 0.0000423 -0.0005632 -0.0005632 0.0000423 -0.0004857 + 13 14 + 1 0.0000613 0.0001188 + 2 -0.0000034 -0.0001842 + 3 -0.0001574 0.0002634 + Max gradient component = 2.133E-03 + RMS gradient = 8.877E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7033340567 0.0070626891 -0.4329286520 + 2 C 0.6241153252 0.4599065056 0.5718215993 + 3 C -0.6241092050 -0.4598789413 0.5718309401 + 4 C -1.7033282809 -0.0070550603 -0.4329279263 + 5 H 2.5483513476 0.6891448066 -0.4181762314 + 6 H 1.3060777009 -0.0156894815 -1.4431884354 + 7 H 2.0647776797 -0.9875704317 -0.1891659842 + 8 H 0.3174041483 1.4796364765 0.3455096084 + 9 H 1.0660787806 0.4782196158 1.5658949104 + 10 H -1.0660723187 -0.4781723232 1.5659047664 + 11 H -0.3173981073 -1.4796134032 0.3455390796 + 12 H -2.0647718937 0.9875828554 -0.1891848095 + 13 H -2.5483455215 -0.6891369430 -0.4181617592 + 14 H -1.3060722412 0.0156771646 -1.4431882827 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463681531 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.845526 0.017663 0.045000 0.045003 0.068112 0.078302 + 0.078376 0.083221 0.083277 0.083465 0.083960 0.103988 + 0.104581 0.132355 0.143030 0.160000 0.160020 0.161060 + 0.213243 0.219560 0.224134 0.272766 0.283747 0.294377 + 0.350357 0.350534 0.350673 0.351824 0.352584 0.352589 + 0.352591 0.352770 0.352918 0.357335 1.225997 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000881 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00013022 + Step Taken. Stepsize is 0.057508 + + Maximum Tolerance Cnvgd? + Gradient 0.004859 0.000300 NO + Displacement 0.027701 0.001200 NO + Energy change -0.000582 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.070511 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.36714386 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541057 + C ( 3) 2.579780 1.551890 + C ( 4) 3.410241 2.579780 1.541057 + H ( 5) 1.086139 2.174923 3.518304 4.315909 + H ( 6) 1.086039 2.180750 2.833503 3.184520 1.759222 + H ( 7) 1.085830 2.173910 2.837728 3.895584 1.760203 1.759387 + H ( 8) 2.166377 1.087999 2.173750 2.639918 2.486588 2.536516 + H ( 9) 2.146221 1.088415 2.167412 3.448219 2.482382 3.057493 + H ( 10) 3.448219 2.167412 1.088415 2.146221 4.279630 3.864691 + H ( 11) 2.639918 2.173750 1.087999 2.166377 3.684984 2.847013 + H ( 12) 3.895584 2.837728 2.173910 1.085830 4.627031 3.733157 + H ( 13) 4.315909 3.518304 2.174923 1.086139 5.289743 4.062290 + H ( 14) 3.184520 2.833503 2.180750 1.086039 4.062290 2.628022 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066399 + H ( 9) 2.483183 1.749025 + H ( 10) 3.620715 2.680619 2.322370 + H ( 11) 2.493754 3.036780 2.680619 1.749025 + H ( 12) 4.565351 2.493754 3.620715 2.483183 3.066399 + H ( 13) 4.627031 3.684984 4.279630 2.482382 2.486588 1.760203 + H ( 14) 3.733157 2.847013 3.864691 3.057493 2.536517 1.759387 + H ( 13) + H ( 14) 1.759222 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378598201 1.82e-01 + 2 -155.4391226268 1.09e-02 + 3 -155.4622397453 2.83e-03 + 4 -155.4637229857 3.40e-04 + 5 -155.4637433543 1.79e-05 + 6 -155.4637434218 2.71e-06 + 7 -155.4637434231 3.66e-07 + 8 -155.4637434231 5.09e-08 + 9 -155.4637434231 6.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637434231 + Total energy in the final basis set = -155.4637434231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9403 -0.8342 -0.7525 + -0.5930 -0.5853 -0.5495 -0.5131 -0.4885 -0.4766 -0.4343 -0.4216 + -0.4163 + -- Virtual -- + 0.6064 0.6148 0.6390 0.6843 0.6997 0.6997 0.7351 0.7542 + 0.7847 0.7937 0.7941 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177723 + 2 C -0.095657 + 3 C -0.095657 + 4 C -0.177723 + 5 H 0.057251 + 6 H 0.055807 + 7 H 0.056339 + 8 H 0.052282 + 9 H 0.051701 + 10 H 0.051701 + 11 H 0.052282 + 12 H 0.056339 + 13 H 0.057251 + 14 H 0.055807 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0336 + Tot 0.0336 + Quadrupole Moments (Debye-Ang) + XX -27.0900 XY 0.0029 YY -26.6325 + XZ 0.0000 YZ -0.0000 ZZ -26.8101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1659 XYZ -0.2253 + YYZ -1.0804 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.1187 XXXY -8.7815 XXYY -65.8075 + XYYY -13.6040 YYYY -67.2024 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2286 XYZZ -3.7818 YYZZ -29.0376 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5993 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011058 -0.0015712 0.0015712 -0.0011058 0.0000375 -0.0001886 + 2 -0.0015140 0.0026649 -0.0026650 0.0015140 0.0000555 0.0001095 + 3 0.0022717 -0.0022518 -0.0022518 0.0022717 0.0000005 0.0000355 + 7 8 9 10 11 12 + 1 -0.0000528 -0.0000894 0.0003650 -0.0003650 0.0000894 0.0000528 + 2 -0.0000134 -0.0000270 0.0000686 -0.0000686 0.0000270 0.0000134 + 3 0.0000427 0.0000648 -0.0001634 -0.0001634 0.0000648 0.0000427 + 13 14 + 1 -0.0000375 0.0001886 + 2 -0.0000555 -0.0001095 + 3 0.0000005 0.0000355 + Max gradient component = 2.665E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7050806498 0.0121012938 -0.4346106270 + 2 C 0.6243307472 0.4607797158 0.5681482591 + 3 C -0.6243246284 -0.4607522254 0.5681576159 + 4 C -1.7050748743 -0.0120936976 -0.4346098017 + 5 H 2.5532553500 0.6901097523 -0.4100882921 + 6 H 1.3140056745 -0.0045669269 -1.4476567264 + 7 H 2.0591779892 -0.9850856211 -0.1911758104 + 8 H 0.3231821239 1.4836099359 0.3516526488 + 9 H 1.0646937244 0.4634725998 1.5634972688 + 10 H -1.0646872638 -0.4634253583 1.5635068300 + 11 H -0.3231760808 -1.4835867415 0.3516821977 + 12 H -2.0591721968 0.9850980094 -0.1911945917 + 13 H -2.5532495260 -0.6901017222 -0.4100737938 + 14 H -1.3140002184 0.0045545154 -1.4476563537 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463743423 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018832 0.044977 0.078395 0.083339 0.083482 0.103901 + 0.135112 0.160516 0.163979 0.194278 0.223818 0.274809 + 0.318406 0.350585 0.351785 0.352659 0.352952 0.361633 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000829 + Step Taken. Stepsize is 0.007346 + + Maximum Tolerance Cnvgd? + Gradient 0.000791 0.000300 NO + Displacement 0.004301 0.001200 NO + Energy change -0.000062 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012470 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34541458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541905 + C ( 3) 2.580156 1.551064 + C ( 4) 3.411515 2.580156 1.541905 + H ( 5) 1.086046 2.175330 3.518152 4.317049 + H ( 6) 1.085986 2.182671 2.835781 3.187847 1.758903 + H ( 7) 1.085831 2.174882 2.838633 3.897160 1.759780 1.758817 + H ( 8) 2.166788 1.088019 2.173348 2.640556 2.486690 2.538323 + H ( 9) 2.148369 1.088404 2.164879 3.447164 2.484689 3.059926 + H ( 10) 3.447164 2.164879 1.088404 2.148369 4.277501 3.866117 + H ( 11) 2.640556 2.173348 1.088019 2.166788 3.685230 2.849150 + H ( 12) 3.897160 2.838634 2.174882 1.085831 4.628502 3.736609 + H ( 13) 4.317048 3.518152 2.175330 1.086046 5.290721 4.065740 + H ( 14) 3.187847 2.835781 2.182671 1.085986 4.065740 2.633291 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066946 + H ( 9) 2.485344 1.749134 + H ( 10) 3.620235 2.678820 2.316320 + H ( 11) 2.495007 3.036645 2.678820 1.749134 + H ( 12) 4.567174 2.495007 3.620235 2.485344 3.066946 + H ( 13) 4.628502 3.685230 4.277501 2.484689 2.486690 1.759780 + H ( 14) 3.736609 2.849150 3.866117 3.059926 2.538323 1.758817 + H ( 13) + H ( 14) 1.758903 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3367921168 1.82e-01 + 2 -155.4391235314 1.09e-02 + 3 -155.4622421432 2.83e-03 + 4 -155.4637259067 3.40e-04 + 5 -155.4637462848 1.79e-05 + 6 -155.4637463526 2.71e-06 + 7 -155.4637463538 3.68e-07 + 8 -155.4637463539 5.17e-08 + 9 -155.4637463539 6.58e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4637463539 + Total energy in the final basis set = -155.4637463539 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9401 -0.8345 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4888 -0.4765 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6386 0.6839 0.6994 0.6994 0.7355 0.7545 + 0.7847 0.7936 0.7938 0.8189 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177766 + 2 C -0.095641 + 3 C -0.095641 + 4 C -0.177766 + 5 H 0.057228 + 6 H 0.055854 + 7 H 0.056292 + 8 H 0.052307 + 9 H 0.051725 + 10 H 0.051725 + 11 H 0.052307 + 12 H 0.056292 + 13 H 0.057228 + 14 H 0.055854 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -27.0958 XY -0.0008 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.7997 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1832 XYZ -0.2235 + YYZ -1.0785 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.0995 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3247 XXXY -8.7772 XXYY -65.8398 + XYYY -13.5797 YYYY -67.1750 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2686 XYZZ -3.7817 YYZZ -29.0464 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.6180 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0011486 -0.0021434 0.0021434 -0.0011486 -0.0000286 0.0000770 + 2 -0.0015445 0.0026252 -0.0026252 0.0015445 -0.0000290 -0.0000184 + 3 0.0016724 -0.0016686 -0.0016686 0.0016724 0.0000041 -0.0000186 + 7 8 9 10 11 12 + 1 -0.0000017 -0.0000698 -0.0000547 0.0000547 0.0000698 0.0000017 + 2 0.0000047 -0.0000129 -0.0000294 0.0000294 0.0000129 -0.0000047 + 3 -0.0000547 0.0000294 0.0000361 0.0000361 0.0000294 -0.0000547 + 13 14 + 1 0.0000286 -0.0000770 + 2 0.0000290 0.0000184 + 3 0.0000040 -0.0000186 + Max gradient component = 2.625E-03 + RMS gradient = 9.951E-04 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057178218 0.0120758243 -0.4349390945 + 2 C 0.6240078076 0.4605224642 0.5681915706 + 3 C -0.6240016895 -0.4604949738 0.5682009214 + 4 C -1.7057120469 -0.0120682342 -0.4349382700 + 5 H 2.5537842305 0.6900274023 -0.4092282174 + 6 H 1.3166397955 -0.0047549734 -1.4486947468 + 7 H 2.0601945509 -0.9850728174 -0.1918969440 + 8 H 0.3233176140 1.4835111052 0.3517105001 + 9 H 1.0618931467 0.4623272245 1.5646236722 + 10 H -1.0618866844 -0.4622799620 1.5646332098 + 11 H -0.3233115697 -1.4834879097 0.3517400457 + 12 H -2.0601887572 0.9850851942 -0.1919157266 + 13 H -2.5537784077 -0.6900193531 -0.4092137199 + 14 H -1.3166343410 0.0047425383 -1.4486943771 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018603 0.044440 0.078459 0.083287 0.083413 0.109662 + 0.128843 0.160524 0.170675 0.192991 0.225332 0.276802 + 0.349604 0.350815 0.351790 0.352727 0.356513 0.409141 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000095 + Step Taken. Stepsize is 0.003066 + + Maximum Tolerance Cnvgd? + Gradient 0.000384 0.000300 NO + Displacement 0.001709 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003799 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34768088 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291680 1.82e-01 + 2 -155.4391236619 1.09e-02 + 3 -155.4622427042 2.83e-03 + 4 -155.4637263917 3.40e-04 + 5 -155.4637467724 1.79e-05 + 6 -155.4637468401 2.71e-06 + 7 -155.4637468414 3.68e-07 + 8 -155.4637468414 5.17e-08 + 9 -155.4637468414 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4637468414 + Total energy in the final basis set = -155.4637468414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746841 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018435 0.042171 0.078582 0.083274 0.083436 0.110230 + 0.129293 0.160682 0.170312 0.192357 0.226006 0.279062 + 0.349585 0.351030 0.351805 0.352736 0.358887 0.414658 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000004 + Step Taken. Stepsize is 0.000926 + + Maximum Tolerance Cnvgd? + Gradient 0.000026 0.000300 YES + Displacement 0.000573 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Final energy is -155.463746841388 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088032 +H 1 1.088381 2 106.958572 +C 1 1.541621 2 109.717153 3 -117.245905 0 +H 4 1.085855 1 110.514435 2 176.415624 0 +H 4 1.085988 1 111.100171 2 -63.495136 0 +H 4 1.086086 1 110.547906 2 56.598840 0 +C 1 1.551400 2 109.634640 3 118.015303 0 +H 8 1.088032 1 109.634640 2 155.544857 0 +H 8 1.088381 1 108.974549 2 -87.701941 0 +C 8 1.541621 1 113.070887 2 32.772423 0 +H 11 1.085855 8 110.514435 1 -60.857818 0 +H 11 1.085988 8 111.100171 1 59.231421 0 +H 11 1.086086 8 110.547906 1 179.325398 0 +$end + +PES scan, value: -90.0000 energy: -155.4637468414 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541621 + C ( 3) 2.580288 1.551400 + C ( 4) 3.411574 2.580288 1.541621 + H ( 5) 1.086086 2.175208 3.518417 4.317075 + H ( 6) 1.085988 2.182058 2.835213 3.187297 1.759034 + H ( 7) 1.085855 2.174614 2.838863 3.897360 1.759853 1.759001 + H ( 8) 2.166148 1.088032 2.173717 2.640760 2.485992 2.537277 + H ( 9) 2.148087 1.088381 2.165514 3.447367 2.484484 3.059436 + H ( 10) 3.447367 2.165514 1.088381 2.148087 4.278008 3.865633 + H ( 11) 2.640760 2.173717 1.088032 2.166148 3.685641 2.848412 + H ( 12) 3.897360 2.838863 2.174614 1.085855 4.628678 3.736336 + H ( 13) 4.317075 3.518417 2.175208 1.086086 5.290750 4.065042 + H ( 14) 3.187297 2.835213 2.182058 1.085988 4.065042 2.632221 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066454 + H ( 9) 2.485116 1.749057 + H ( 10) 3.620326 2.679894 2.317414 + H ( 11) 2.495499 3.036849 2.679894 1.749057 + H ( 12) 4.567425 2.495499 3.620326 2.485116 3.066454 + H ( 13) 4.628678 3.685641 4.278008 2.484484 2.485992 1.759853 + H ( 14) 3.736336 2.848412 3.865633 3.059436 2.537277 1.759001 + H ( 13) + H ( 14) 1.759034 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000073 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370291753 1.82e-01 + 2 -155.4391236692 1.09e-02 + 3 -155.4622427115 2.83e-03 + 4 -155.4637263990 3.40e-04 + 5 -155.4637467797 1.79e-05 + 6 -155.4637468474 2.71e-06 + 7 -155.4637468486 3.68e-07 + 8 -155.4637468487 5.17e-08 + 9 -155.4637468487 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4637468487 + Total energy in the final basis set = -155.4637468487 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5131 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6064 0.6150 0.6386 0.6841 0.6995 0.6996 0.7354 0.7544 + 0.7847 0.7936 0.7939 0.8188 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177750 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177750 + 5 H 0.057234 + 6 H 0.055852 + 7 H 0.056290 + 8 H 0.052291 + 9 H 0.051731 + 10 H 0.051731 + 11 H 0.052291 + 12 H 0.056290 + 13 H 0.057234 + 14 H 0.055852 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -27.0948 XY 0.0017 YY -26.6340 + XZ 0.0000 YZ -0.0000 ZZ -26.8014 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1799 XYZ -0.2240 + YYZ -1.0803 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1018 + Hexadecapole Moments (Debye-Ang^3) + XXXX -339.3432 XXXY -8.7810 XXYY -65.8410 + XYYY -13.5856 YYYY -67.1805 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -74.2698 XYZZ -3.7823 YYZZ -29.0414 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -92.5962 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010641 -0.0018811 0.0018811 -0.0010641 0.0000102 0.0000068 + 2 -0.0014299 0.0025688 -0.0025689 0.0014299 -0.0000094 0.0000126 + 3 0.0017775 -0.0017592 -0.0017592 0.0017774 0.0000069 0.0000039 + 7 8 9 10 11 12 + 1 -0.0000063 -0.0000070 -0.0000008 0.0000008 0.0000070 0.0000063 + 2 -0.0000105 0.0000021 0.0000123 -0.0000123 -0.0000021 0.0000105 + 3 -0.0000092 -0.0000097 -0.0000101 -0.0000101 -0.0000097 -0.0000092 + 13 14 + 1 -0.0000102 -0.0000068 + 2 0.0000094 -0.0000126 + 3 0.0000069 0.0000039 + Max gradient component = 2.569E-03 + RMS gradient = 9.653E-04 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.7057471344 0.0120775514 -0.4347602158 + 2 C 0.6242244015 0.4605112472 0.5681416530 + 3 C -0.6242182835 -0.4604837580 0.5681510033 + 4 C -1.7057413593 -0.0120699575 -0.4347593914 + 5 H 2.5537593687 0.6901764993 -0.4094467776 + 6 H 1.3161039074 -0.0049464963 -1.4482980001 + 7 H 2.0603800239 -0.9849756338 -0.1914448983 + 8 H 0.3238746861 1.4834938919 0.3510906466 + 9 H 1.0622533294 0.4628701521 1.5644843274 + 10 H -1.0622468673 -0.4628228932 1.5644938756 + 11 H -0.3238686420 -1.4834707088 0.3511201913 + 12 H -2.0603742284 0.9849880201 -0.1914636797 + 13 H -2.5537535469 -0.6901684527 -0.4094322759 + 14 H -1.3160984533 0.0049340677 -1.4482976350 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746849 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -90.000 -75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053594 0.068094 0.078322 + 0.078351 0.083087 0.083087 0.083534 0.083534 0.104009 + 0.104015 0.121310 0.132391 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219640 0.219640 0.275325 + 0.283758 0.283758 0.350004 0.350004 0.350410 0.350410 + 0.352689 0.352689 0.352804 0.352804 0.352960 0.352960 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03293908 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03341659 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253392 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.892950 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.94033635 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541597 + C ( 3) 2.578414 1.551356 + C ( 4) 3.256064 2.578414 1.541597 + H ( 5) 1.086083 2.175159 3.516389 4.182295 + H ( 6) 1.085997 2.182046 2.812837 2.948868 1.759046 + H ( 7) 1.085848 2.174577 2.857324 3.730983 1.759857 1.759010 + H ( 8) 2.089785 1.088024 2.174546 2.679731 2.403901 2.441248 + H ( 9) 2.221938 1.088394 2.161679 3.467283 2.564269 3.111539 + H ( 10) 3.467283 2.161679 1.088394 2.221938 4.296189 3.849377 + H ( 11) 2.679731 2.174546 1.088024 2.089785 3.720286 2.895593 + H ( 12) 3.730983 2.857324 2.174577 1.085848 4.480147 3.438664 + H ( 13) 4.182295 3.516389 2.175159 1.086083 5.171111 3.853329 + H ( 14) 2.948868 2.812837 2.182046 1.085997 3.853329 2.313157 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010800 + H ( 9) 2.580952 1.750468 + H ( 10) 3.688716 2.678206 2.306577 + H ( 11) 2.544438 3.037559 2.678206 1.750468 + H ( 12) 4.417936 2.544438 3.688716 2.580952 3.010800 + H ( 13) 4.480147 3.720286 4.296189 2.564269 2.403901 1.759857 + H ( 14) 3.438664 2.895593 3.849377 3.111539 2.441248 1.759010 + H ( 13) + H ( 14) 1.759046 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401165114 1.82e-01 + 2 -155.4356413747 1.09e-02 + 3 -155.4587964703 2.83e-03 + 4 -155.4602834789 3.35e-04 + 5 -155.4603032748 1.86e-05 + 6 -155.4603033505 2.66e-06 + 7 -155.4603033518 5.04e-07 + 8 -155.4603033519 8.47e-08 + 9 -155.4603033519 8.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4603033519 + Total energy in the final basis set = -155.4603033519 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0314 -11.0314 -1.0274 -0.9386 -0.8369 -0.7509 + -0.5943 -0.5839 -0.5510 -0.5082 -0.5013 -0.4680 -0.4334 -0.4237 + -0.4131 + -- Virtual -- + 0.5988 0.6233 0.6293 0.6822 0.6914 0.7181 0.7340 0.7549 + 0.7877 0.7883 0.7956 0.8063 0.8499 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177734 + 2 C -0.096261 + 3 C -0.096261 + 4 C -0.177734 + 5 H 0.057268 + 6 H 0.057904 + 7 H 0.054486 + 8 H 0.050492 + 9 H 0.053845 + 10 H 0.053845 + 11 H 0.050492 + 12 H 0.054486 + 13 H 0.057268 + 14 H 0.057904 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0006 + Tot 0.0006 + Quadrupole Moments (Debye-Ang) + XX -27.2349 XY 0.1446 YY -26.7177 + XZ -0.0000 YZ 0.0000 ZZ -26.6181 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7595 XYZ -0.1865 + YYZ -1.6357 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6157 + Hexadecapole Moments (Debye-Ang^3) + XXXX -317.2481 XXXY -10.9078 XXYY -61.8222 + XYYY -15.5505 YYYY -65.1934 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.4756 XYZZ -4.3953 YYZZ -30.7192 + XZZZ 0.0001 YZZZ -0.0001 ZZZZ -103.6879 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0072865 0.0091749 -0.0091749 0.0072865 0.0000632 0.0007552 + 2 0.0095179 -0.0105309 0.0105312 -0.0095181 0.0000366 -0.0007829 + 3 -0.0087630 0.0128360 0.0128357 -0.0087628 -0.0000374 -0.0019041 + 7 8 9 10 11 12 + 1 -0.0014992 0.0070610 -0.0085695 0.0085695 -0.0070610 0.0014992 + 2 0.0004980 -0.0018502 0.0036601 -0.0036600 0.0018500 -0.0004979 + 3 0.0018915 -0.0091090 0.0050860 0.0050861 -0.0091091 0.0018915 + 13 14 + 1 -0.0000632 -0.0007552 + 2 -0.0000366 0.0007828 + 3 -0.0000374 -0.0019041 + Max gradient component = 1.284E-02 + RMS gradient = 6.325E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6275338542 0.0403891615 -0.4732671037 + 2 C 0.6454921020 0.4301548033 0.6493180318 + 3 C -0.6454859558 -0.4301257036 0.6493267871 + 4 C -1.6275280919 -0.0403823312 -0.4732657442 + 5 H 2.4882014117 0.7028301648 -0.4737965422 + 6 H 1.1520370379 0.1024174911 -1.4476614750 + 7 H 1.9813679651 -0.9765876264 -0.3331780958 + 8 H 0.3958311947 1.4663038969 0.4305452717 + 9 H 1.0781546406 0.4094926108 1.6478061430 + 10 H -1.0781481515 -0.4094437000 1.6478146368 + 11 H -0.3958251244 -1.4662791377 0.4305744990 + 12 H -1.9813622198 0.9765972061 -0.3331967420 + 13 H -2.4881956089 -0.7028233977 -0.4737818026 + 14 H -1.1520315833 -0.1024299084 -1.4476590403 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460303352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.482 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.925571 0.045000 0.045006 0.060872 0.068094 0.078351 + 0.078361 0.083087 0.083198 0.083534 0.083791 0.104009 + 0.104015 0.132391 0.147568 0.160000 0.176421 0.219640 + 0.222004 0.275325 0.283758 0.284027 0.350004 0.350112 + 0.350410 0.350995 0.352689 0.352689 0.352804 0.352920 + 0.352960 0.353571 1.090328 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00067313 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409525 + Step Taken. Stepsize is 0.171580 + + Maximum Tolerance Cnvgd? + Gradient 0.029852 0.000300 NO + Displacement 0.132947 0.001200 NO + Energy change 0.003443 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175133 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79962964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542820 + C ( 3) 2.585756 1.551271 + C ( 4) 3.267631 2.585756 1.542820 + H ( 5) 1.086010 2.175176 3.520788 4.191509 + H ( 6) 1.084676 2.172122 2.809437 2.949247 1.758625 + H ( 7) 1.086551 2.188952 2.882356 3.750348 1.758311 1.758187 + H ( 8) 2.117800 1.089572 2.156623 2.678222 2.433774 2.457908 + H ( 9) 2.196638 1.087208 2.177450 3.488556 2.533062 3.085334 + H ( 10) 3.488556 2.177450 1.087208 2.196638 4.316381 3.849609 + H ( 11) 2.678222 2.156623 1.089572 2.117800 3.714464 2.904786 + H ( 12) 3.750348 2.882356 2.188952 1.086551 4.497083 3.436933 + H ( 13) 4.191509 3.520788 2.175176 1.086010 5.178697 3.855003 + H ( 14) 2.949247 2.809437 2.172122 1.084676 3.855003 2.308326 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041542 + H ( 9) 2.568541 1.749086 + H ( 10) 3.736736 2.651408 2.363242 + H ( 11) 2.555211 3.021607 2.651408 1.749086 + H ( 12) 4.444913 2.555211 3.736736 2.568541 3.041542 + H ( 13) 4.497083 3.714464 4.316381 2.533062 2.433774 1.758311 + H ( 14) 3.436933 2.904786 3.849609 3.085334 2.457908 1.758187 + H ( 13) + H ( 14) 1.758625 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000105 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359697263 1.82e-01 + 2 -155.4380337395 1.09e-02 + 3 -155.4612499597 2.83e-03 + 4 -155.4627386390 3.39e-04 + 5 -155.4627589120 1.83e-05 + 6 -155.4627589838 2.59e-06 + 7 -155.4627589849 4.19e-07 + 8 -155.4627589850 6.51e-08 + 9 -155.4627589850 7.77e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4627589850 + Total energy in the final basis set = -155.4627589850 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0317 -11.0317 -1.0269 -0.9387 -0.8373 -0.7506 + -0.5947 -0.5854 -0.5486 -0.5089 -0.4971 -0.4725 -0.4291 -0.4241 + -0.4182 + -- Virtual -- + 0.5993 0.6205 0.6388 0.6847 0.6889 0.7106 0.7318 0.7577 + 0.7899 0.7905 0.7943 0.8052 0.8455 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.095658 + 3 C -0.095658 + 4 C -0.178335 + 5 H 0.057689 + 6 H 0.057511 + 7 H 0.055207 + 8 H 0.049992 + 9 H 0.053594 + 10 H 0.053594 + 11 H 0.049992 + 12 H 0.055207 + 13 H 0.057689 + 14 H 0.057511 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0031 + Tot 0.0031 + Quadrupole Moments (Debye-Ang) + XX -27.0947 XY 0.0635 YY -26.7095 + XZ -0.0000 YZ -0.0000 ZZ -26.7361 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6706 XYZ -0.1411 + YYZ -1.6000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7152 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8778 XXXY -10.8093 XXYY -62.0843 + XYYY -15.4229 YYYY -64.7257 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7803 XYZZ -4.3351 YYZZ -30.5813 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.2431 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0026791 0.0091442 -0.0091442 0.0026791 0.0002361 -0.0005284 + 2 0.0051612 -0.0122672 0.0122674 -0.0051613 -0.0002431 -0.0002596 + 3 -0.0050428 0.0092380 0.0092378 -0.0050427 -0.0001119 0.0004498 + 7 8 9 10 11 12 + 1 0.0004921 0.0011882 -0.0039412 0.0039412 -0.0011882 -0.0004921 + 2 -0.0000698 -0.0008526 0.0040348 -0.0040348 0.0008525 0.0000698 + 3 -0.0002290 -0.0060160 0.0017120 0.0017121 -0.0060160 -0.0002290 + 13 14 + 1 -0.0002361 0.0005284 + 2 0.0002431 0.0002596 + 3 -0.0001119 0.0004498 + Max gradient component = 1.227E-02 + RMS gradient = 4.643E-03 + Gradient time: CPU 1.54 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6333728415 0.0381528349 -0.4741981845 + 2 C 0.6491295144 0.4245675491 0.6492978786 + 3 C -0.6491233677 -0.4245384500 0.6493065238 + 4 C -1.6333670795 -0.0381460231 -0.4741968675 + 5 H 2.4920984033 0.7029863657 -0.4720144609 + 6 H 1.1485846429 0.1133613192 -1.4415897847 + 7 H 1.9949564057 -0.9795221781 -0.3550894037 + 8 H 0.3772217460 1.4629665345 0.4623209150 + 9 H 1.1150500596 0.3910477701 1.6310394773 + 10 H -1.1150435768 -0.3909991935 1.6310476166 + 11 H -0.3772156645 -1.4629411447 0.4623500682 + 12 H -1.9949506646 0.9795313246 -0.3551081057 + 13 H -2.4920926020 -0.7029795609 -0.4719997133 + 14 H -1.1485791877 -0.1133736184 -1.4415871357 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462758985 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.911182 0.032583 0.045000 0.045029 0.078328 0.078351 + 0.083087 0.083139 0.083534 0.084083 0.103986 0.104015 + 0.132391 0.135445 0.159913 0.160000 0.204302 0.219640 + 0.231561 0.275783 0.283758 0.290043 0.350004 0.350183 + 0.350410 0.351460 0.352688 0.352689 0.352804 0.352913 + 0.352960 0.359480 1.115456 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000014 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00271001 + Step Taken. Stepsize is 0.273472 + + Maximum Tolerance Cnvgd? + Gradient 0.007499 0.000300 NO + Displacement 0.186070 0.001200 NO + Energy change -0.002456 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.241403 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.82337287 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540293 + C ( 3) 2.584669 1.548707 + C ( 4) 3.269769 2.584669 1.540293 + H ( 5) 1.085911 2.168754 3.516579 4.200314 + H ( 6) 1.085018 2.176926 2.829201 2.972818 1.756524 + H ( 7) 1.086107 2.182570 2.867801 3.733881 1.760708 1.758622 + H ( 8) 2.148412 1.089885 2.155412 2.701334 2.461847 2.503997 + H ( 9) 2.162555 1.087775 2.177542 3.496123 2.489392 3.066288 + H ( 10) 3.496123 2.177542 1.087775 2.162555 4.315250 3.866344 + H ( 11) 2.701334 2.155412 1.089885 2.148412 3.725859 2.971939 + H ( 12) 3.733881 2.867801 2.182570 1.086107 4.487832 3.432694 + H ( 13) 4.200314 3.516579 2.168754 1.085911 5.191311 3.893445 + H ( 14) 2.972818 2.829201 2.176926 1.085018 3.893445 2.353051 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060868 + H ( 9) 2.521317 1.747173 + H ( 10) 3.748447 2.608245 2.393919 + H ( 11) 2.556490 3.033616 2.608245 1.747173 + H ( 12) 4.416187 2.556490 3.748447 2.521317 3.060868 + H ( 13) 4.487832 3.725859 4.315250 2.489392 2.461847 1.760708 + H ( 14) 3.432694 2.971939 3.866344 3.066288 2.503997 1.758622 + H ( 13) + H ( 14) 1.756524 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3438651430 1.82e-01 + 2 -155.4398286876 1.09e-02 + 3 -155.4630347247 2.83e-03 + 4 -155.4645183710 3.44e-04 + 5 -155.4645392794 1.80e-05 + 6 -155.4645393490 2.52e-06 + 7 -155.4645393501 3.74e-07 + 8 -155.4645393501 5.22e-08 + 9 -155.4645393501 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4645393501 + Total energy in the final basis set = -155.4645393501 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0381 -11.0316 -11.0316 -1.0274 -0.9396 -0.8374 -0.7499 + -0.5929 -0.5890 -0.5483 -0.5086 -0.4946 -0.4751 -0.4292 -0.4248 + -0.4187 + -- Virtual -- + 0.6038 0.6171 0.6440 0.6851 0.6902 0.7095 0.7325 0.7567 + 0.7916 0.7943 0.7956 0.8101 0.8336 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178734 + 2 C -0.095090 + 3 C -0.095090 + 4 C -0.178734 + 5 H 0.057750 + 6 H 0.056949 + 7 H 0.056091 + 8 H 0.050329 + 9 H 0.052704 + 10 H 0.052704 + 11 H 0.050329 + 12 H 0.056091 + 13 H 0.057750 + 14 H 0.056949 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -27.0313 XY 0.0048 YY -26.6574 + XZ 0.0000 YZ -0.0000 ZZ -26.8330 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4126 XYZ -0.1489 + YYZ -1.3810 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6477 + Hexadecapole Moments (Debye-Ang^3) + XXXX -319.3725 XXXY -11.3301 XXYY -62.2585 + XYYY -16.0172 YYYY -64.5499 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.7929 XYZZ -4.6369 YYZZ -30.4863 + XZZZ 0.0001 YZZZ -0.0002 ZZZZ -104.4324 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004895 0.0052484 -0.0052484 0.0004895 -0.0003818 -0.0003153 + 2 0.0006028 -0.0085244 0.0085244 -0.0006028 0.0003963 0.0000998 + 3 0.0001363 0.0018986 0.0018985 0.0001363 -0.0000108 0.0003849 + 7 8 9 10 11 12 + 1 0.0003005 -0.0011855 0.0000878 -0.0000878 0.0011855 -0.0003005 + 2 -0.0000590 0.0001606 0.0029449 -0.0029449 -0.0001607 0.0000590 + 3 -0.0004722 -0.0017090 -0.0002278 -0.0002278 -0.0017090 -0.0004722 + 13 14 + 1 0.0003818 0.0003153 + 2 -0.0003963 -0.0000998 + 3 -0.0000108 0.0003849 + Max gradient component = 8.524E-03 + RMS gradient = 2.374E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6342111659 0.0470151808 -0.4795401420 + 2 C 0.6467911466 0.4257945537 0.6402947248 + 3 C -0.6467850027 -0.4257656338 0.6403033923 + 4 C -1.6342054059 -0.0470084744 -0.4795386498 + 5 H 2.4983088411 0.7042020003 -0.4541761984 + 6 H 1.1677574647 0.1433858903 -1.4544237230 + 7 H 1.9804515171 -0.9764692892 -0.3689721814 + 8 H 0.3678899996 1.4715311849 0.5118523443 + 9 H 1.1443208379 0.3510922967 1.6047314831 + 10 H -1.1443143642 -0.3510442449 1.6047388386 + 11 H -0.3678839000 -1.4715048127 0.5118816608 + 12 H -1.9804457754 0.9764781651 -0.3689908305 + 13 H -2.4983030381 -0.7041948374 -0.4541614203 + 14 H -1.1677520160 -0.1433984500 -1.4544204749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464539350 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.002 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873588 0.020214 0.045000 0.045054 0.068094 0.078351 + 0.078697 0.083087 0.083275 0.083534 0.084084 0.104015 + 0.104459 0.132391 0.147183 0.159980 0.160000 0.161529 + 0.207905 0.219640 0.239939 0.275740 0.283758 0.290917 + 0.350004 0.350287 0.350410 0.351832 0.352689 0.352701 + 0.352804 0.352926 0.352960 0.359798 1.181619 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001465 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085356 + Step Taken. Stepsize is 0.186407 + + Maximum Tolerance Cnvgd? + Gradient 0.006117 0.000300 NO + Displacement 0.105033 0.001200 NO + Energy change -0.001780 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.176655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.75804764 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542523 + C ( 3) 2.584388 1.547387 + C ( 4) 3.268993 2.584388 1.542523 + H ( 5) 1.086011 2.173317 3.518314 4.210697 + H ( 6) 1.085109 2.183060 2.844765 2.986196 1.756185 + H ( 7) 1.086024 2.179839 2.850964 3.713044 1.759290 1.758763 + H ( 8) 2.165318 1.088978 2.163661 2.726701 2.484381 2.531136 + H ( 9) 2.151803 1.088298 2.163687 3.492667 2.481907 3.061965 + H ( 10) 3.492667 2.163687 1.088298 2.151803 4.308032 3.873248 + H ( 11) 2.726701 2.163661 1.088978 2.165318 3.742900 3.026752 + H ( 12) 3.713044 2.850964 2.179839 1.086024 4.480821 3.417789 + H ( 13) 4.210697 3.518314 2.173317 1.086011 5.208268 3.923059 + H ( 14) 2.986196 2.844765 2.183060 1.085109 3.923059 2.382016 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069629 + H ( 9) 2.498368 1.748688 + H ( 10) 3.743921 2.574695 2.380694 + H ( 11) 2.561107 3.050765 2.574695 1.748688 + H ( 12) 4.382262 2.561108 3.743921 2.498368 3.069629 + H ( 13) 4.480821 3.742900 4.308032 2.481907 2.484381 1.759290 + H ( 14) 3.417789 3.026752 3.873248 3.061965 2.531136 1.758763 + H ( 13) + H ( 14) 1.756185 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3394917494 1.82e-01 + 2 -155.4403406655 1.09e-02 + 3 -155.4635285515 2.83e-03 + 4 -155.4650128515 3.45e-04 + 5 -155.4650338069 1.80e-05 + 6 -155.4650338764 2.52e-06 + 7 -155.4650338775 3.70e-07 + 8 -155.4650338776 5.17e-08 + 9 -155.4650338776 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4650338776 + Total energy in the final basis set = -155.4650338776 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0383 -11.0313 -11.0313 -1.0271 -0.9389 -0.8380 -0.7494 + -0.5909 -0.5906 -0.5480 -0.5083 -0.4939 -0.4757 -0.4323 -0.4224 + -0.4183 + -- Virtual -- + 0.6080 0.6163 0.6427 0.6851 0.6894 0.7080 0.7333 0.7555 + 0.7918 0.7933 0.7955 0.8156 0.8264 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178803 + 2 C -0.094879 + 3 C -0.094879 + 4 C -0.178803 + 5 H 0.057496 + 6 H 0.056641 + 7 H 0.056224 + 8 H 0.051286 + 9 H 0.052035 + 10 H 0.052035 + 11 H 0.051286 + 12 H 0.056224 + 13 H 0.057496 + 14 H 0.056641 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -27.0325 XY -0.0328 YY -26.6218 + XZ 0.0000 YZ -0.0000 ZZ -26.8598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3470 XYZ -0.1739 + YYZ -1.2319 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.5362 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.8080 XXXY -12.0430 XXYY -62.4043 + XYYY -16.7367 YYYY -64.6279 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8614 XYZZ -4.9878 YYZZ -30.5564 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -105.0138 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007681 -0.0005042 0.0005042 -0.0007681 -0.0000830 -0.0000023 + 2 -0.0012745 -0.0011379 0.0011379 0.0012745 0.0000952 0.0000513 + 3 0.0004875 -0.0000330 -0.0000330 0.0004874 -0.0002448 0.0002871 + 7 8 9 10 11 12 + 1 0.0004271 -0.0006529 0.0004409 -0.0004409 0.0006529 -0.0004271 + 2 -0.0000017 0.0002142 0.0008424 -0.0008424 -0.0002142 0.0000017 + 3 -0.0003339 0.0002526 -0.0004155 -0.0004154 0.0002526 -0.0003339 + 13 14 + 1 0.0000830 0.0000023 + 2 -0.0000953 -0.0000513 + 3 -0.0002448 0.0002871 + Max gradient component = 1.274E-03 + RMS gradient = 5.376E-04 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6334630290 0.0581998116 -0.4853084747 + 2 C 0.6427218712 0.4307276990 0.6367574133 + 3 C -0.6427157289 -0.4306988501 0.6367661765 + 4 C -1.6334572707 -0.0581932186 -0.4853067611 + 5 H 2.5080885668 0.7007315822 -0.4452823409 + 6 H 1.1784419199 0.1725657197 -1.4637443484 + 7 H 1.9641356025 -0.9711996393 -0.3831268764 + 8 H 0.3675772171 1.4804462132 0.5458812296 + 9 H 1.1470128389 0.3182923921 1.5945894767 + 10 H -1.1470063690 -0.3182445443 1.5945961819 + 11 H -0.3675711061 -1.4804191666 0.5459107203 + 12 H -1.9641298593 0.9712082388 -0.3831454292 + 13 H -2.5080827653 -0.7007242380 -0.4452676245 + 14 H -1.1784364754 -0.1725784703 -1.4637405196 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465033878 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848008 0.018496 0.045000 0.045182 0.068094 0.078351 + 0.078437 0.083087 0.083207 0.083534 0.083938 0.104015 + 0.104291 0.132391 0.144200 0.160000 0.160000 0.160000 + 0.160096 0.161831 0.201137 0.219640 0.232866 0.276511 + 0.283758 0.296685 0.350004 0.350281 0.350410 0.351388 + 0.352689 0.352695 0.352804 0.352918 0.352960 0.357563 + 1.218330 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000657 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008560 + Step Taken. Stepsize is 0.043803 + + Maximum Tolerance Cnvgd? + Gradient 0.004132 0.000300 NO + Displacement 0.020048 0.001200 NO + Energy change -0.000495 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054109 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79004583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540990 + C ( 3) 2.584197 1.548142 + C ( 4) 3.268776 2.584197 1.540990 + H ( 5) 1.086046 2.171991 3.518293 4.214312 + H ( 6) 1.085393 2.183171 2.849386 2.991099 1.757550 + H ( 7) 1.085938 2.174942 2.842573 3.703651 1.759777 1.759342 + H ( 8) 2.164638 1.088468 2.167976 2.734533 2.484815 2.532681 + H ( 9) 2.149263 1.088624 2.158433 3.489150 2.479283 3.061201 + H ( 10) 3.489150 2.158433 1.088624 2.149263 4.302188 3.874174 + H ( 11) 2.734533 2.167976 1.088468 2.164638 3.748085 3.041588 + H ( 12) 3.703652 2.842573 2.174942 1.085938 4.476089 3.411366 + H ( 13) 4.214312 3.518293 2.171991 1.086046 5.214020 3.933954 + H ( 14) 2.991099 2.849386 2.183171 1.085393 3.933954 2.392450 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066284 + H ( 9) 2.490272 1.750388 + H ( 10) 3.736618 2.567269 2.370997 + H ( 11) 2.559917 3.056901 2.567269 1.750388 + H ( 12) 4.366549 2.559917 3.736618 2.490272 3.066284 + H ( 13) 4.476089 3.748085 4.302188 2.479283 2.484815 1.759777 + H ( 14) 3.411366 3.041588 3.874174 3.061201 2.532681 1.759342 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426825520 1.82e-01 + 2 -155.4404149832 1.09e-02 + 3 -155.4635713913 2.83e-03 + 4 -155.4650533819 3.43e-04 + 5 -155.4650740737 1.80e-05 + 6 -155.4650741428 2.46e-06 + 7 -155.4650741438 3.73e-07 + 8 -155.4650741439 5.33e-08 + 9 -155.4650741439 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4650741439 + Total energy in the final basis set = -155.4650741439 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9393 -0.8378 -0.7491 + -0.5912 -0.5905 -0.5485 -0.5086 -0.4942 -0.4754 -0.4329 -0.4222 + -0.4176 + -- Virtual -- + 0.6091 0.6174 0.6411 0.6856 0.6893 0.7096 0.7336 0.7544 + 0.7915 0.7933 0.7957 0.8172 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094862 + 3 C -0.094862 + 4 C -0.178792 + 5 H 0.057504 + 6 H 0.056599 + 7 H 0.056205 + 8 H 0.051515 + 9 H 0.051830 + 10 H 0.051830 + 11 H 0.051515 + 12 H 0.056205 + 13 H 0.057504 + 14 H 0.056599 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -27.0478 XY -0.0300 YY -26.6114 + XZ 0.0000 YZ -0.0000 ZZ -26.8656 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2943 XYZ -0.1863 + YYZ -1.1926 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4748 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.6665 XXXY -12.3017 XXYY -62.4417 + XYYY -17.0408 YYYY -64.6785 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8668 XYZZ -5.1309 YYZZ -30.5545 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003978 -0.0006298 0.0006298 -0.0003978 -0.0000512 -0.0001476 + 2 -0.0007653 0.0011076 -0.0011076 0.0007654 0.0001462 -0.0000189 + 3 0.0009713 -0.0011477 -0.0011477 0.0009713 -0.0000243 0.0000458 + 7 8 9 10 11 12 + 1 0.0000543 0.0000398 0.0002189 -0.0002189 -0.0000398 -0.0000543 + 2 0.0000091 0.0000541 -0.0000701 0.0000701 -0.0000541 -0.0000091 + 3 0.0001225 0.0001460 -0.0001137 -0.0001137 0.0001460 0.0001225 + 13 14 + 1 0.0000512 0.0001476 + 2 -0.0001462 0.0000189 + 3 -0.0000243 0.0000458 + Max gradient component = 1.148E-03 + RMS gradient = 4.774E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6331860785 0.0627496881 -0.4863427795 + 2 C 0.6421441472 0.4322656356 0.6343468602 + 3 C -0.6421380059 -0.4322368353 0.6343556532 + 4 C -1.6331803205 -0.0627431150 -0.4863409762 + 5 H 2.5112330920 0.7001639547 -0.4390975676 + 6 H 1.1821535700 0.1829525046 -1.4662405362 + 7 H 1.9564553276 -0.9690061889 -0.3851614530 + 8 H 0.3704193332 1.4829000885 0.5501169599 + 9 H 1.1446023325 0.3087294481 1.5921444883 + 10 H -1.1445958634 -0.3086816503 1.5921510029 + 11 H -0.3704132208 -1.4828729587 0.5501464988 + 12 H -1.9564495812 0.9690147506 -0.3851799669 + 13 H -2.5112272909 -0.7001564843 -0.4390828594 + 14 H -1.1821481276 -0.1829653084 -1.4662365009 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465074144 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019297 0.043985 0.078092 0.082829 0.083763 0.102905 + 0.138001 0.161146 0.164368 0.190275 0.230448 0.277070 + 0.327040 0.350193 0.351297 0.352742 0.353073 0.362559 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000659 + Step Taken. Stepsize is 0.008940 + + Maximum Tolerance Cnvgd? + Gradient 0.000645 0.000300 NO + Displacement 0.005385 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012105 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76351675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541799 + C ( 3) 2.584759 1.547920 + C ( 4) 3.269781 2.584759 1.541799 + H ( 5) 1.085980 2.172904 3.518824 4.216070 + H ( 6) 1.085372 2.184608 2.851736 2.993831 1.757319 + H ( 7) 1.085913 2.175707 2.842410 3.703379 1.759376 1.758815 + H ( 8) 2.165035 1.088410 2.167958 2.735103 2.486259 2.533317 + H ( 9) 2.151063 1.088612 2.156907 3.488796 2.481114 3.063077 + H ( 10) 3.488796 2.156907 1.088612 2.151063 4.301429 3.875897 + H ( 11) 2.735103 2.167958 1.088410 2.165035 3.748143 3.044047 + H ( 12) 3.703379 2.842410 2.175707 1.085913 4.476893 3.412040 + H ( 13) 4.216070 3.518824 2.172904 1.085980 5.216159 3.937805 + H ( 14) 2.993831 2.851736 2.184608 1.085372 3.937805 2.397009 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.492681 1.750525 + H ( 10) 3.735942 2.566179 2.367018 + H ( 11) 2.559706 3.056926 2.566179 1.750525 + H ( 12) 4.365443 2.559706 3.735942 2.492681 3.066702 + H ( 13) 4.476893 3.748143 4.301429 2.481114 2.486259 1.759376 + H ( 14) 3.412040 3.044047 3.875897 3.063077 2.533317 1.758815 + H ( 13) + H ( 14) 1.757319 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409928937 1.82e-01 + 2 -155.4404152782 1.09e-02 + 3 -155.4635740855 2.83e-03 + 4 -155.4650568588 3.43e-04 + 5 -155.4650775383 1.80e-05 + 6 -155.4650776077 2.47e-06 + 7 -155.4650776087 3.75e-07 + 8 -155.4650776088 5.41e-08 + 9 -155.4650776088 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650776088 + Total energy in the final basis set = -155.4650776088 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0271 -0.9391 -0.8380 -0.7491 + -0.5911 -0.5903 -0.5484 -0.5086 -0.4943 -0.4753 -0.4329 -0.4223 + -0.4175 + -- Virtual -- + 0.6092 0.6175 0.6407 0.6853 0.6891 0.7093 0.7340 0.7546 + 0.7914 0.7931 0.7956 0.8171 0.8252 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178827 + 2 C -0.094845 + 3 C -0.094845 + 4 C -0.178827 + 5 H 0.057486 + 6 H 0.056618 + 7 H 0.056166 + 8 H 0.051553 + 9 H 0.051849 + 10 H 0.051849 + 11 H 0.051553 + 12 H 0.056166 + 13 H 0.057486 + 14 H 0.056618 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0516 XY -0.0318 YY -26.6132 + XZ 0.0000 YZ -0.0000 ZZ -26.8569 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3105 XYZ -0.1842 + YYZ -1.1941 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4713 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7715 XXXY -12.3315 XXYY -62.4793 + XYYY -17.0752 YYYY -64.6891 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8979 XYZZ -5.1429 YYZZ -30.5702 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005206 -0.0009677 0.0009677 -0.0005206 -0.0000635 0.0000354 + 2 -0.0007087 0.0013119 -0.0013119 0.0007087 0.0000441 -0.0001197 + 3 0.0005045 -0.0005830 -0.0005829 0.0005045 -0.0000737 -0.0000217 + 7 8 9 10 11 12 + 1 0.0000701 0.0000732 -0.0000751 0.0000751 -0.0000732 -0.0000701 + 2 0.0000522 0.0000079 -0.0001438 0.0001438 -0.0000079 -0.0000522 + 3 0.0000377 0.0001047 0.0000314 0.0000314 0.0001047 0.0000377 + 13 14 + 1 0.0000635 -0.0000354 + 2 -0.0000441 0.0001197 + 3 -0.0000737 -0.0000217 + Max gradient component = 1.312E-03 + RMS gradient = 4.421E-04 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6336691547 0.0632624943 -0.4865857944 + 2 C 0.6418729350 0.4324692386 0.6346509890 + 3 C -0.6418667937 -0.4324404328 0.6346597857 + 4 C -1.6336633968 -0.0632559258 -0.4865839809 + 5 H 2.5125961475 0.6992555044 -0.4380703291 + 6 H 1.1841880702 0.1847031161 -1.4670197008 + 7 H 1.9558777398 -0.9689261227 -0.3867127091 + 8 H 0.3700543229 1.4830039457 0.5502300268 + 9 H 1.1426141861 0.3084610719 1.5932734758 + 10 H -1.1426077166 -0.3084132526 1.5932799841 + 11 H -0.3700482104 -1.4829768141 0.5502595668 + 12 H -1.9558719918 0.9689346554 -0.3867312229 + 13 H -2.5125903473 -0.6992480115 -0.4380556373 + 14 H -1.1841826289 -0.1847159375 -1.4670156304 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465077609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019358 0.024617 0.078328 0.083042 0.084021 0.109279 + 0.140711 0.160993 0.171891 0.206210 0.234147 0.278217 + 0.349923 0.351157 0.351678 0.352813 0.358280 0.445044 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000262 + Step Taken. Stepsize is 0.009398 + + Maximum Tolerance Cnvgd? + Gradient 0.000223 0.000300 YES + Displacement 0.007173 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008990 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.76598583 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541719 + C ( 3) 2.584700 1.548008 + C ( 4) 3.269599 2.584700 1.541719 + H ( 5) 1.086000 2.172978 3.518903 4.216620 + H ( 6) 1.085378 2.184346 2.852198 2.994049 1.757440 + H ( 7) 1.085942 2.175685 2.841487 3.701852 1.759352 1.758846 + H ( 8) 2.164558 1.088414 2.168131 2.734897 2.486667 2.531769 + H ( 9) 2.151372 1.088594 2.156898 3.488611 2.480874 3.063148 + H ( 10) 3.488611 2.156898 1.088594 2.151372 4.301291 3.876180 + H ( 11) 2.734897 2.168131 1.088414 2.164558 3.747701 3.044701 + H ( 12) 3.701852 2.841487 2.175685 1.085942 4.476284 3.410066 + H ( 13) 4.216620 3.518903 2.172978 1.086000 5.217133 3.939156 + H ( 14) 2.994049 2.852198 2.184346 1.085378 3.939156 2.397952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066436 + H ( 9) 2.493904 1.750577 + H ( 10) 3.735079 2.566762 2.366558 + H ( 11) 2.558442 3.057053 2.566762 1.750577 + H ( 12) 4.363109 2.558442 3.735079 2.493904 3.066436 + H ( 13) 4.476284 3.747701 4.301291 2.480874 2.486667 1.759352 + H ( 14) 3.410066 3.044701 3.876180 3.063148 2.531769 1.758846 + H ( 13) + H ( 14) 1.757440 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410283944 1.82e-01 + 2 -155.4404180415 1.09e-02 + 3 -155.4635764665 2.83e-03 + 4 -155.4650592098 3.43e-04 + 5 -155.4650798856 1.80e-05 + 6 -155.4650799548 2.46e-06 + 7 -155.4650799559 3.75e-07 + 8 -155.4650799559 5.42e-08 + 9 -155.4650799559 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.32s wall 0.00s + SCF energy in the final basis set = -155.4650799559 + Total energy in the final basis set = -155.4650799559 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8380 -0.7492 + -0.5911 -0.5904 -0.5484 -0.5087 -0.4943 -0.4752 -0.4329 -0.4224 + -0.4175 + -- Virtual -- + 0.6091 0.6175 0.6406 0.6854 0.6891 0.7094 0.7341 0.7546 + 0.7913 0.7931 0.7956 0.8170 0.8253 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178815 + 2 C -0.094848 + 3 C -0.094848 + 4 C -0.178815 + 5 H 0.057484 + 6 H 0.056622 + 7 H 0.056150 + 8 H 0.051552 + 9 H 0.051856 + 10 H 0.051856 + 11 H 0.051552 + 12 H 0.056150 + 13 H 0.057484 + 14 H 0.056622 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0387 + Tot 0.0387 + Quadrupole Moments (Debye-Ang) + XX -27.0523 XY -0.0309 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8567 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3108 XYZ -0.1817 + YYZ -1.1982 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.7047 XXXY -12.3524 XXYY -62.4842 + XYYY -17.1101 YYYY -64.7087 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8917 XYZZ -5.1511 YYZZ -30.5722 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9516 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004574 -0.0008814 0.0008814 -0.0004574 -0.0000299 0.0000090 + 2 -0.0006086 0.0012924 -0.0012924 0.0006087 0.0000316 -0.0001183 + 3 0.0005040 -0.0005525 -0.0005524 0.0005040 -0.0000649 -0.0000178 + 7 8 9 10 11 12 + 1 0.0000716 0.0001126 -0.0001237 0.0001237 -0.0001126 -0.0000716 + 2 0.0000303 0.0000150 -0.0001326 0.0001326 -0.0000150 -0.0000303 + 3 0.0000449 0.0000399 0.0000464 0.0000464 0.0000399 0.0000449 + 13 14 + 1 0.0000299 -0.0000090 + 2 -0.0000316 0.0001183 + 3 -0.0000649 -0.0000178 + Max gradient component = 1.292E-03 + RMS gradient = 4.177E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6335637145 0.0636247790 -0.4864967879 + 2 C 0.6418025682 0.4326525575 0.6347195613 + 3 C -0.6417964270 -0.4326237507 0.6347283612 + 4 C -1.6335579566 -0.0636182084 -0.4864949675 + 5 H 2.5133398324 0.6984003347 -0.4369890853 + 6 H 1.1843403295 0.1867774490 -1.4668426724 + 7 H 1.9544856937 -0.9691075286 -0.3877946458 + 8 H 0.3698888277 1.4831110155 0.5495999233 + 9 H 1.1421912923 0.3091454383 1.5935696431 + 10 H -1.1421848228 -0.3090976145 1.5935761645 + 11 H -0.3698827154 -1.4830838967 0.5496294642 + 12 H -1.9544799433 0.9691160412 -0.3878131653 + 13 H -2.5133340335 -0.6983928176 -0.4369744086 + 14 H -1.1843348892 -0.1867902694 -1.4668385612 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079956 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003874 0.022045 0.078546 0.083810 0.084196 0.107664 + 0.154592 0.169949 0.176241 0.203988 0.240678 0.278990 + 0.349790 0.351298 0.351621 0.352859 0.357789 0.421840 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001472 + Step Taken. Stepsize is 0.060458 + + Maximum Tolerance Cnvgd? + Gradient 0.000264 0.000300 YES + Displacement 0.042368 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.060469 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78116265 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541418 + C ( 3) 2.584217 1.548145 + C ( 4) 3.268515 2.584217 1.541418 + H ( 5) 1.086021 2.172902 3.518651 4.220029 + H ( 6) 1.085416 2.183575 2.856738 2.997272 1.757755 + H ( 7) 1.085976 2.175508 2.835012 3.691438 1.759358 1.758950 + H ( 8) 2.163314 1.088397 2.168219 2.733551 2.490682 2.524493 + H ( 9) 2.152064 1.088589 2.157118 3.488088 2.476794 3.063174 + H ( 10) 3.488088 2.157118 1.088589 2.152064 4.300267 3.879636 + H ( 11) 2.733551 2.168219 1.088397 2.163314 3.743921 3.051584 + H ( 12) 3.691438 2.835012 2.175508 1.085976 4.471560 3.398010 + H ( 13) 4.220029 3.518651 2.172902 1.086021 5.223016 3.949854 + H ( 14) 2.997272 2.856738 2.183575 1.085416 3.949854 2.407650 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065791 + H ( 9) 2.500125 1.750816 + H ( 10) 3.730326 2.568340 2.366027 + H ( 11) 2.549660 3.056863 2.568340 1.750816 + H ( 12) 4.346953 2.549660 3.730326 2.500125 3.065791 + H ( 13) 4.471560 3.743921 4.300267 2.476794 2.490682 1.759358 + H ( 14) 3.398010 3.051584 3.879636 3.063174 2.524493 1.758950 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415705058 1.82e-01 + 2 -155.4404320822 1.09e-02 + 3 -155.4635862338 2.83e-03 + 4 -155.4650686458 3.42e-04 + 5 -155.4650892997 1.80e-05 + 6 -155.4650893688 2.45e-06 + 7 -155.4650893698 3.75e-07 + 8 -155.4650893699 5.43e-08 + 9 -155.4650893699 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4650893699 + Total energy in the final basis set = -155.4650893699 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5911 -0.5904 -0.5483 -0.5089 -0.4943 -0.4751 -0.4329 -0.4225 + -0.4174 + -- Virtual -- + 0.6089 0.6176 0.6404 0.6856 0.6892 0.7098 0.7348 0.7548 + 0.7908 0.7930 0.7954 0.8168 0.8251 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094852 + 3 C -0.094852 + 4 C -0.178795 + 5 H 0.057483 + 6 H 0.056630 + 7 H 0.056123 + 8 H 0.051549 + 9 H 0.051861 + 10 H 0.051861 + 11 H 0.051549 + 12 H 0.056123 + 13 H 0.057483 + 14 H 0.056630 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0539 XY -0.0298 YY -26.6150 + XZ 0.0000 YZ -0.0000 ZZ -26.8568 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3029 XYZ -0.1657 + YYZ -1.2163 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.3164 XXXY -12.4862 XXYY -62.5200 + XYYY -17.3341 YYYY -64.8212 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8474 XYZZ -5.2037 YYZZ -30.5782 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003112 -0.0006476 0.0006476 -0.0003112 0.0000275 -0.0000500 + 2 -0.0004179 0.0012348 -0.0012348 0.0004179 -0.0000115 -0.0000808 + 3 0.0005670 -0.0005420 -0.0005420 0.0005670 -0.0000045 -0.0000174 + 7 8 9 10 11 12 + 1 0.0000218 0.0001393 -0.0001872 0.0001872 -0.0001393 -0.0000218 + 2 -0.0000107 -0.0000104 -0.0000738 0.0000738 0.0000104 0.0000107 + 3 0.0000470 -0.0001544 0.0001043 0.0001043 -0.0001544 0.0000470 + 13 14 + 1 -0.0000275 0.0000500 + 2 0.0000115 0.0000808 + 3 -0.0000045 -0.0000174 + Max gradient component = 1.235E-03 + RMS gradient = 3.741E-04 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329291109 0.0659530944 -0.4862440872 + 2 C 0.6411520509 0.4337381843 0.6349518959 + 3 C -0.6411459100 -0.4337093759 0.6349607145 + 4 C -1.6329233526 -0.0659465164 -0.4862422221 + 5 H 2.5179446067 0.6927825881 -0.4290261952 + 6 H 1.1868963664 0.2011854446 -1.4664961531 + 7 H 1.9448756774 -0.9702900229 -0.3955074363 + 8 H 0.3675955816 1.4835830824 0.5477696487 + 9 H 1.1410523265 0.3123193426 1.5943181272 + 10 H -1.1410458576 -0.3122715120 1.5943247091 + 11 H -0.3675894700 -1.4835560024 0.5477991906 + 12 H -1.9448699101 0.9702983924 -0.3955259934 + 13 H -2.5179388163 -0.6927748946 -0.4290116174 + 14 H -1.1868909331 -0.2011982751 -1.4664917579 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465089370 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002593 0.023096 0.078834 0.083837 0.084374 0.107407 + 0.154806 0.169509 0.177958 0.201954 0.240263 0.279043 + 0.349864 0.351325 0.351420 0.352847 0.357774 0.435733 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000449 + Step Taken. Stepsize is 0.033719 + + Maximum Tolerance Cnvgd? + Gradient 0.000386 0.000300 NO + Displacement 0.021110 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77745458 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541466 + C ( 3) 2.584288 1.548199 + C ( 4) 3.268587 2.584288 1.541466 + H ( 5) 1.086032 2.172915 3.518646 4.222583 + H ( 6) 1.085417 2.183547 2.860267 3.000516 1.757673 + H ( 7) 1.085974 2.175619 2.831689 3.686039 1.759414 1.759032 + H ( 8) 2.163682 1.088416 2.168188 2.733673 2.493804 2.521956 + H ( 9) 2.151644 1.088568 2.157466 3.488413 2.473411 3.062723 + H ( 10) 3.488413 2.157466 1.088568 2.151644 4.300070 3.882440 + H ( 11) 2.733673 2.168188 1.088416 2.163682 3.742287 3.057531 + H ( 12) 3.686039 2.831689 2.175619 1.085974 4.469381 3.392138 + H ( 13) 4.222583 3.518646 2.172915 1.086032 5.226881 3.957412 + H ( 14) 3.000516 2.860267 2.183547 1.085417 3.957412 2.415485 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066194 + H ( 9) 2.502682 1.750739 + H ( 10) 3.728621 2.568268 2.367157 + H ( 11) 2.545559 3.056857 2.568268 1.750739 + H ( 12) 4.338115 2.545559 3.728621 2.502682 3.066194 + H ( 13) 4.469381 3.742287 4.300070 2.473411 2.493804 1.759414 + H ( 14) 3.392138 3.057531 3.882440 3.062723 2.521956 1.759032 + H ( 13) + H ( 14) 1.757673 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413250961 1.82e-01 + 2 -155.4404343832 1.09e-02 + 3 -155.4635890040 2.83e-03 + 4 -155.4650715684 3.43e-04 + 5 -155.4650922359 1.80e-05 + 6 -155.4650923049 2.45e-06 + 7 -155.4650923059 3.74e-07 + 8 -155.4650923060 5.41e-08 + 9 -155.4650923060 6.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4650923060 + Total energy in the final basis set = -155.4650923060 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5483 -0.5090 -0.4942 -0.4751 -0.4330 -0.4225 + -0.4174 + -- Virtual -- + 0.6088 0.6175 0.6404 0.6856 0.6893 0.7098 0.7352 0.7549 + 0.7905 0.7929 0.7955 0.8168 0.8247 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178791 + 5 H 0.057478 + 6 H 0.056619 + 7 H 0.056137 + 8 H 0.051555 + 9 H 0.051851 + 10 H 0.051851 + 11 H 0.051555 + 12 H 0.056137 + 13 H 0.057478 + 14 H 0.056619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -27.0518 XY -0.0307 YY -26.6144 + XZ 0.0000 YZ -0.0000 ZZ -26.8588 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2949 XYZ -0.1565 + YYZ -1.2210 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4798 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.2174 XXXY -12.5747 XXYY -62.5606 + XYYY -17.4692 YYYY -64.8791 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8394 XYZZ -5.2366 YYZZ -30.5774 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9395 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003836 -0.0006873 0.0006873 -0.0003836 0.0000399 -0.0000338 + 2 -0.0005272 0.0012941 -0.0012941 0.0005272 -0.0000142 -0.0000305 + 3 0.0006259 -0.0005661 -0.0005661 0.0006259 -0.0000006 0.0000001 + 7 8 9 10 11 12 + 1 0.0000062 0.0000786 -0.0001041 0.0001041 -0.0000786 -0.0000062 + 2 -0.0000220 0.0000010 -0.0000248 0.0000248 -0.0000010 0.0000220 + 3 0.0000254 -0.0001203 0.0000356 0.0000356 -0.0001203 0.0000254 + 13 14 + 1 -0.0000399 0.0000338 + 2 0.0000142 0.0000305 + 3 -0.0000006 0.0000001 + Max gradient component = 1.294E-03 + RMS gradient = 3.978E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6329076384 0.0673637170 -0.4862712380 + 2 C 0.6407950879 0.4343130645 0.6349685771 + 3 C -0.6407889472 -0.4342842577 0.6349774056 + 4 C -1.6329018800 -0.0673571382 -0.4862693455 + 5 H 2.5208051184 0.6896616823 -0.4242374315 + 6 H 1.1893549564 0.2099545498 -1.4666075594 + 7 H 1.9396640438 -0.9708328964 -0.4003196828 + 8 H 0.3661628753 1.4839342408 0.5482361183 + 9 H 1.1413830637 0.3132483944 1.5939969382 + 10 H -1.1413765954 -0.3132005747 1.5940035374 + 11 H -0.3661567637 -1.4839071531 0.5482656620 + 12 H -1.9396582670 0.9708411760 -0.4003382588 + 13 H -2.5207993327 -0.6896538831 -0.4242229084 + 14 H -1.1893495273 -0.2099673922 -1.4666029908 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092306 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002431 0.021295 0.077278 0.083084 0.083857 0.106999 + 0.148405 0.165659 0.172637 0.193840 0.231917 0.282097 + 0.349851 0.350989 0.351526 0.352850 0.358690 0.425835 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000123 + Step Taken. Stepsize is 0.012389 + + Maximum Tolerance Cnvgd? + Gradient 0.000209 0.000300 YES + Displacement 0.009601 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013730 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77883334 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854833 1.82e-01 + 2 -155.4404350590 1.09e-02 + 3 -155.4635896968 2.83e-03 + 4 -155.4650722239 3.43e-04 + 5 -155.4650929097 1.79e-05 + 6 -155.4650929787 2.45e-06 + 7 -155.4650929797 3.73e-07 + 8 -155.4650929797 5.38e-08 + 9 -155.4650929797 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.00s wall 0.00s + SCF energy in the final basis set = -155.4650929797 + Total energy in the final basis set = -155.4650929797 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 2.01 s wall 0.13 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092980 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002673 0.019340 0.073987 0.082809 0.083857 0.106132 + 0.141315 0.165535 0.171628 0.196156 0.228676 0.290435 + 0.349902 0.350884 0.351585 0.352885 0.359244 0.417244 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000007 + Step Taken. Stepsize is 0.001625 + + Maximum Tolerance Cnvgd? + Gradient 0.000047 0.000300 YES + Displacement 0.001250 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Final energy is -155.465092979737 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088417 +H 1 1.088601 2 107.052987 +C 1 1.541524 2 109.559349 3 -117.491376 0 +H 4 1.085425 1 111.273986 2 -61.064477 0 +H 4 1.085943 1 110.603502 2 178.621613 0 +H 4 1.086010 1 110.363064 2 58.911594 0 +C 1 1.547969 2 109.390986 3 117.463159 0 +H 8 1.088417 1 109.390986 2 170.418597 0 +H 8 1.088601 1 108.573872 2 -73.078092 0 +C 8 1.541524 1 113.530988 2 47.709295 0 +H 11 1.085425 8 111.273986 1 61.551951 0 +H 11 1.085943 8 110.603502 1 -58.761959 0 +H 11 1.086010 8 110.363064 1 -178.471979 0 +$end + +PES scan, value: -75.0000 energy: -155.4650929797 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541524 + C ( 3) 2.584160 1.547969 + C ( 4) 3.268504 2.584160 1.541524 + H ( 5) 1.086010 2.172737 3.518299 4.223257 + H ( 6) 1.085425 2.183717 2.861703 3.001880 1.757550 + H ( 7) 1.085943 2.175714 2.830436 3.684046 1.759463 1.759063 + H ( 8) 2.164338 1.088417 2.167864 2.733739 2.495169 2.521881 + H ( 9) 2.151171 1.088601 2.157492 3.488564 2.471615 3.062440 + H ( 10) 3.488564 2.157492 1.088601 2.151171 4.299795 3.883641 + H ( 11) 2.733739 2.167864 1.088417 2.164338 3.741499 3.060280 + H ( 12) 3.684046 2.830436 2.175714 1.085943 4.468379 3.390208 + H ( 13) 4.223257 3.518299 2.172737 1.086010 5.227918 3.960272 + H ( 14) 3.001880 2.861703 2.183717 1.085425 3.960272 2.418790 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066711 + H ( 9) 2.503173 1.750610 + H ( 10) 3.728265 2.567504 2.367934 + H ( 11) 2.544160 3.056625 2.567504 1.750610 + H ( 12) 4.334915 2.544160 3.728265 2.503173 3.066711 + H ( 13) 4.468379 3.741499 4.299795 2.471615 2.495169 1.759463 + H ( 14) 3.390208 3.060280 3.883641 3.062440 2.521881 1.759063 + H ( 13) + H ( 14) 1.757550 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000104 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3414854937 1.82e-01 + 2 -155.4404350693 1.09e-02 + 3 -155.4635897072 2.83e-03 + 4 -155.4650722343 3.43e-04 + 5 -155.4650929200 1.79e-05 + 6 -155.4650929890 2.45e-06 + 7 -155.4650929901 3.73e-07 + 8 -155.4650929901 5.38e-08 + 9 -155.4650929901 6.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.22s wall 1.00s + SCF energy in the final basis set = -155.4650929901 + Total energy in the final basis set = -155.4650929901 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4330 -0.4224 + -0.4174 + -- Virtual -- + 0.6088 0.6174 0.6405 0.6856 0.6894 0.7097 0.7354 0.7550 + 0.7903 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094846 + 3 C -0.094846 + 4 C -0.178798 + 5 H 0.057478 + 6 H 0.056609 + 7 H 0.056163 + 8 H 0.051562 + 9 H 0.051832 + 10 H 0.051832 + 11 H 0.051562 + 12 H 0.056163 + 13 H 0.057478 + 14 H 0.056609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0507 XY -0.0323 YY -26.6136 + XZ 0.0000 YZ -0.0000 ZZ -26.8601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2894 XYZ -0.1531 + YYZ -1.2194 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4795 + Hexadecapole Moments (Debye-Ang^3) + XXXX -318.1719 XXXY -12.6029 XXYY -62.5701 + XYYY -17.5109 YYYY -64.8920 XXXZ 0.0001 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -72.8331 XYZZ -5.2467 YYZZ -30.5746 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -104.9521 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004650 -0.0008724 0.0008724 -0.0004650 0.0000048 -0.0000125 + 2 -0.0007025 0.0013015 -0.0013015 0.0007025 -0.0000037 -0.0000026 + 3 0.0006777 -0.0006704 -0.0006704 0.0006777 0.0000088 -0.0000028 + 7 8 9 10 11 12 + 1 0.0000002 0.0000047 -0.0000187 0.0000187 -0.0000047 -0.0000002 + 2 -0.0000058 -0.0000034 -0.0000068 0.0000068 0.0000034 0.0000058 + 3 0.0000011 -0.0000279 0.0000135 0.0000135 -0.0000279 0.0000011 + 13 14 + 1 -0.0000048 0.0000125 + 2 0.0000037 0.0000026 + 3 0.0000088 -0.0000028 + Max gradient component = 1.302E-03 + RMS gradient = 4.405E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.6328473473 0.0678132259 -0.4863867982 + 2 C 0.6405651997 0.4344473068 0.6348857799 + 3 C -0.6405590593 -0.4344185026 0.6348946106 + 4 C -1.6328415890 -0.0678066495 -0.4863848970 + 5 H 2.5216311388 0.6886052922 -0.4223665099 + 6 H 1.1904574874 0.2131926682 -1.4668477627 + 7 H 1.9377725008 -0.9710370842 -0.4022249570 + 8 H 0.3653851987 1.4840063420 0.5491313678 + 9 H 1.1418158792 0.3131402273 1.5935745783 + 10 H -1.1418094115 -0.3130924173 1.5935811752 + 11 H -0.3653790870 -1.4839792375 0.5491609114 + 12 H -1.9377667198 0.9710453277 -0.4022435400 + 13 H -2.5216253553 -0.6885974515 -0.4223520051 + 14 H -1.1904520596 -0.2132055182 -1.4668431299 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092990 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -75.000 -60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053502 0.067835 0.078273 + 0.078295 0.082937 0.082937 0.083611 0.083611 0.104525 + 0.104531 0.121697 0.132764 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219785 0.219785 0.278245 + 0.283843 0.283843 0.349748 0.349748 0.349962 0.349962 + 0.352778 0.352778 0.352857 0.352857 0.353467 0.353467 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03388961 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03247016 + Step Taken. Stepsize is 0.253383 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253382 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.882093 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40747669 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541580 + C ( 3) 2.582235 1.548022 + C ( 4) 3.117096 2.582235 1.541580 + H ( 5) 1.086007 2.172788 3.517033 4.095774 + H ( 6) 1.085415 2.183796 2.838934 2.790438 1.757496 + H ( 7) 1.085935 2.175767 2.848485 3.498837 1.759457 1.759042 + H ( 8) 2.088241 1.088420 2.168764 2.783507 2.414760 2.425198 + H ( 9) 2.224651 1.088595 2.153734 3.495738 2.552034 3.113977 + H ( 10) 3.495738 2.153734 1.088595 2.224651 4.307121 3.849917 + H ( 11) 2.783507 2.168764 1.088420 2.088241 3.786486 3.112342 + H ( 12) 3.498837 2.848485 2.175767 1.085935 4.308954 3.082278 + H ( 13) 4.095774 3.517033 2.172788 1.086007 5.117330 3.776290 + H ( 14) 2.790438 2.838934 2.183796 1.085415 3.776290 2.184166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010885 + H ( 9) 2.598014 1.752048 + H ( 10) 3.781602 2.565512 2.357592 + H ( 11) 2.615264 3.057683 2.565512 1.752048 + H ( 12) 4.138154 2.615264 3.781602 2.598014 3.010885 + H ( 13) 4.308954 3.786486 4.307121 2.552034 2.414760 1.759457 + H ( 14) 3.082278 3.112342 3.849917 3.113977 2.425198 1.759042 + H ( 13) + H ( 14) 1.757496 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000134 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3455133187 1.82e-01 + 2 -155.4358516417 1.09e-02 + 3 -155.4590438001 2.83e-03 + 4 -155.4605291987 3.37e-04 + 5 -155.4605492184 1.87e-05 + 6 -155.4605492958 2.48e-06 + 7 -155.4605492969 5.07e-07 + 8 -155.4605492970 8.67e-08 + 9 -155.4605492970 8.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4605492970 + Total energy in the final basis set = -155.4605492970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0310 -11.0310 -1.0282 -0.9373 -0.8407 -0.7473 + -0.5917 -0.5901 -0.5497 -0.5062 -0.5041 -0.4668 -0.4334 -0.4219 + -0.4151 + -- Virtual -- + 0.6041 0.6273 0.6301 0.6710 0.6884 0.7274 0.7370 0.7547 + 0.7911 0.7931 0.7951 0.8048 0.8401 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178721 + 2 C -0.095736 + 3 C -0.095736 + 4 C -0.178721 + 5 H 0.057373 + 6 H 0.059220 + 7 H 0.054103 + 8 H 0.049725 + 9 H 0.054035 + 10 H 0.054035 + 11 H 0.049725 + 12 H 0.054103 + 13 H 0.057373 + 14 H 0.059220 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.1956 XY 0.1060 YY -26.6884 + XZ -0.0000 YZ 0.0000 ZZ -26.6787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7600 XYZ -0.1192 + YYZ -1.7895 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8064 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6578 XXXY -14.5342 XXYY -58.9710 + XYYY -19.2454 YYYY -63.1442 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.0014 XYZZ -6.0603 YYZZ -31.9973 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0085280 0.0101133 -0.0101133 0.0085280 -0.0000521 0.0001116 + 2 0.0114712 -0.0140725 0.0140727 -0.0114714 0.0001072 -0.0009477 + 3 -0.0078550 0.0118952 0.0118950 -0.0078548 -0.0001259 -0.0023206 + 7 8 9 10 11 12 + 1 -0.0013251 0.0062243 -0.0079892 0.0079892 -0.0062244 0.0013251 + 2 0.0003498 -0.0010720 0.0031293 -0.0031292 0.0010718 -0.0003497 + 3 0.0020458 -0.0095378 0.0058983 0.0058984 -0.0095378 0.0020458 + 13 14 + 1 0.0000521 -0.0001116 + 2 -0.0001072 0.0009476 + 3 -0.0001259 -0.0023206 + Max gradient component = 1.407E-02 + RMS gradient = 6.759E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5552695746 0.1010849643 -0.5188550391 + 2 C 0.6639777101 0.3977971473 0.7034505452 + 3 C -0.6639715461 -0.3977669835 0.7034586573 + 4 C -1.5552638272 -0.1010790310 -0.5188525047 + 5 H 2.4615877427 0.6981199765 -0.4795160386 + 6 H 1.0407647188 0.3308406626 -1.4465527617 + 7 H 1.8397825087 -0.9467230649 -0.5390111016 + 8 H 0.4494960427 1.4612852028 0.6159893140 + 9 H 1.1527858478 0.2463014795 1.6642602458 + 10 H -1.1527793559 -0.2462522685 1.6642655212 + 11 H -0.4494899084 -1.4612567726 0.6160184353 + 12 H -1.8397767749 0.9467285966 -0.5390292365 + 13 H -2.4615819782 -0.6981132692 -0.4795013647 + 14 H -1.0407592842 -0.3308531106 -1.4465458483 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460549297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.482 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.924469 0.045000 0.045037 0.060706 0.067835 0.078295 + 0.078447 0.082937 0.083080 0.083611 0.083911 0.104526 + 0.104531 0.132764 0.145935 0.160000 0.171656 0.219785 + 0.230884 0.278653 0.283843 0.284274 0.349748 0.349815 + 0.349962 0.350562 0.352778 0.352778 0.352857 0.352920 + 0.353467 0.354420 1.092465 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00070790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00421058 + Step Taken. Stepsize is 0.172017 + + Maximum Tolerance Cnvgd? + Gradient 0.030920 0.000300 NO + Displacement 0.135804 0.001200 NO + Energy change 0.004544 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212304 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.03165441 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543111 + C ( 3) 2.599609 1.550259 + C ( 4) 3.153874 2.599609 1.543111 + H ( 5) 1.085995 2.172573 3.529074 4.131392 + H ( 6) 1.083703 2.174644 2.849777 2.827784 1.756127 + H ( 7) 1.086647 2.190530 2.884791 3.539318 1.757818 1.758396 + H ( 8) 2.114091 1.089925 2.152428 2.798549 2.441167 2.439857 + H ( 9) 2.198248 1.087412 2.168932 3.518792 2.517258 3.087049 + H ( 10) 3.518792 2.168932 1.087412 2.198248 4.325179 3.856305 + H ( 11) 2.798549 2.152428 1.089925 2.114091 3.793242 3.141037 + H ( 12) 3.539318 2.884791 2.190530 1.086647 4.350677 3.110059 + H ( 13) 4.131392 3.529074 2.172573 1.085995 5.151383 3.819514 + H ( 14) 2.827784 2.849777 2.174644 1.083703 3.819514 2.235611 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.040045 + H ( 9) 2.585514 1.750330 + H ( 10) 3.831642 2.537429 2.411169 + H ( 11) 2.651634 3.037673 2.537429 1.750330 + H ( 12) 4.178518 2.651634 3.831642 2.585514 3.040045 + H ( 13) 4.350677 3.793242 4.325179 2.517258 2.441167 1.757818 + H ( 14) 3.110059 3.141037 3.856305 3.087049 2.439857 1.758396 + H ( 13) + H ( 14) 1.756127 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000132 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370295241 1.82e-01 + 2 -155.4382084448 1.09e-02 + 3 -155.4614837357 2.83e-03 + 4 -155.4629740442 3.41e-04 + 5 -155.4629946049 1.85e-05 + 6 -155.4629946790 2.46e-06 + 7 -155.4629946801 4.32e-07 + 8 -155.4629946801 6.86e-08 + 9 -155.4629946801 8.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4629946801 + Total energy in the final basis set = -155.4629946801 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0315 -11.0315 -1.0267 -0.9380 -0.8410 -0.7469 + -0.5914 -0.5913 -0.5475 -0.5056 -0.5013 -0.4716 -0.4295 -0.4235 + -0.4182 + -- Virtual -- + 0.6019 0.6242 0.6395 0.6768 0.6851 0.7185 0.7358 0.7573 + 0.7904 0.7923 0.7962 0.8064 0.8338 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179331 + 2 C -0.095146 + 3 C -0.095146 + 4 C -0.179331 + 5 H 0.057935 + 6 H 0.058791 + 7 H 0.054908 + 8 H 0.049081 + 9 H 0.053763 + 10 H 0.053763 + 11 H 0.049081 + 12 H 0.054908 + 13 H 0.057935 + 14 H 0.058791 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0103 + Tot 0.0103 + Quadrupole Moments (Debye-Ang) + XX -27.0420 XY 0.0307 YY -26.6875 + XZ -0.0000 YZ -0.0000 ZZ -26.7821 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6672 XYZ -0.0702 + YYZ -1.7270 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8417 + Hexadecapole Moments (Debye-Ang^3) + XXXX -303.1014 XXXY -14.6561 XXYY -59.8798 + XYYY -19.3647 YYYY -62.6310 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -71.8487 XYZZ -6.1598 YYZZ -31.6471 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.4510 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0033481 0.0108753 -0.0108753 0.0033481 0.0001813 -0.0002809 + 2 0.0073303 -0.0161902 0.0161904 -0.0073304 -0.0001633 -0.0005723 + 3 -0.0052961 0.0089304 0.0089301 -0.0052960 -0.0004121 0.0005692 + 7 8 9 10 11 12 + 1 0.0005033 0.0007256 -0.0034571 0.0034571 -0.0007256 -0.0005033 + 2 -0.0000340 -0.0003135 0.0035978 -0.0035977 0.0003133 0.0000340 + 3 -0.0000833 -0.0060278 0.0023198 0.0023198 -0.0060278 -0.0000833 + 13 14 + 1 -0.0001813 0.0002809 + 2 0.0001633 0.0005723 + 3 -0.0004122 0.0005691 + Max gradient component = 1.619E-02 + RMS gradient = 5.441E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5736348701 0.1020446930 -0.5186509673 + 2 C 0.6700647566 0.3896850856 0.6987300582 + 3 C -0.6700585940 -0.3896550151 0.6987380115 + 4 C -1.5736291226 -0.1020387552 -0.5186484077 + 5 H 2.4789050440 0.6994530929 -0.4641171144 + 6 H 1.0609754173 0.3518834340 -1.4401564882 + 7 H 1.8637414548 -0.9441810193 -0.5639495686 + 8 H 0.4399299978 1.4537437869 0.6462535851 + 9 H 1.1850133032 0.2218020212 1.6416557826 + 10 H -1.1850068187 -0.2217532589 1.6416605833 + 11 H -0.4399238531 -1.4537147563 0.6462825533 + 12 H -1.8637357296 0.9441860566 -0.5639676457 + 13 H -2.4788992745 -0.6994460807 -0.4641024079 + 14 H -1.0609699807 -0.3518957552 -1.4401491506 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462994680 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.002 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.909176 0.033491 0.045000 0.045135 0.067835 0.078295 + 0.078350 0.082937 0.082962 0.083611 0.084108 0.104499 + 0.104531 0.132764 0.135413 0.159814 0.160000 0.182786 + 0.219785 0.247937 0.280448 0.283843 0.300825 0.349748 + 0.349838 0.349962 0.350802 0.352778 0.352778 0.352857 + 0.352943 0.353467 0.364146 1.121026 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000045 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253973 + Step Taken. Stepsize is 0.261747 + + Maximum Tolerance Cnvgd? + Gradient 0.007513 0.000300 NO + Displacement 0.184592 0.001200 NO + Energy change -0.002445 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.236768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12060460 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.539808 + C ( 3) 2.595853 1.546545 + C ( 4) 3.152476 2.595853 1.539808 + H ( 5) 1.085897 2.163632 3.520802 4.136042 + H ( 6) 1.084702 2.176949 2.866057 2.849117 1.755619 + H ( 7) 1.086298 2.185868 2.869209 3.517917 1.760296 1.759953 + H ( 8) 2.142489 1.090450 2.151587 2.822745 2.464853 2.480015 + H ( 9) 2.165914 1.087747 2.167716 3.517986 2.471909 3.067912 + H ( 10) 3.517986 2.167716 1.087747 2.165914 4.317021 3.860564 + H ( 11) 2.822745 2.151587 1.090450 2.142489 3.801200 3.204440 + H ( 12) 3.517917 2.869209 2.185868 1.086298 4.338586 3.098134 + H ( 13) 4.136042 3.520802 2.163632 1.085897 5.158431 3.853488 + H ( 14) 2.849117 2.866057 2.176949 1.084702 3.853488 2.286858 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059662 + H ( 9) 2.545127 1.747400 + H ( 10) 3.834779 2.497726 2.446093 + H ( 11) 2.664319 3.040548 2.497726 1.747400 + H ( 12) 4.142443 2.664319 3.834779 2.545127 3.059662 + H ( 13) 4.338586 3.801200 4.317021 2.471909 2.464853 1.760296 + H ( 14) 3.098134 3.204440 3.860564 3.067912 2.480015 1.759953 + H ( 13) + H ( 14) 1.755619 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3474883535 1.82e-01 + 2 -155.4398971396 1.09e-02 + 3 -155.4631434082 2.83e-03 + 4 -155.4646271859 3.47e-04 + 5 -155.4646484341 1.81e-05 + 6 -155.4646485053 2.36e-06 + 7 -155.4646485063 3.86e-07 + 8 -155.4646485064 5.65e-08 + 9 -155.4646485064 7.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4646485064 + Total energy in the final basis set = -155.4646485064 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0314 -11.0314 -1.0276 -0.9389 -0.8409 -0.7461 + -0.5943 -0.5901 -0.5472 -0.5057 -0.4989 -0.4745 -0.4275 -0.4256 + -0.4186 + -- Virtual -- + 0.6061 0.6211 0.6433 0.6807 0.6849 0.7184 0.7355 0.7562 + 0.7904 0.7915 0.7999 0.8155 0.8228 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179408 + 2 C -0.094761 + 3 C -0.094761 + 4 C -0.179408 + 5 H 0.057899 + 6 H 0.058055 + 7 H 0.055866 + 8 H 0.049492 + 9 H 0.052857 + 10 H 0.052857 + 11 H 0.049492 + 12 H 0.055866 + 13 H 0.057899 + 14 H 0.058055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0242 + Tot 0.0242 + Quadrupole Moments (Debye-Ang) + XX -26.9934 XY -0.0293 YY -26.6344 + XZ 0.0000 YZ -0.0000 ZZ -26.8764 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4331 XYZ -0.0587 + YYZ -1.5157 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7932 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.7876 XXXY -15.3035 XXYY -59.9709 + XYYY -19.9566 YYYY -62.7451 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7970 XYZZ -6.4599 YYZZ -31.4030 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -115.6843 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014243 0.0062087 -0.0062087 0.0014243 -0.0004502 -0.0005197 + 2 0.0017466 -0.0119050 0.0119050 -0.0017466 0.0005332 0.0000393 + 3 -0.0004872 0.0017623 0.0017621 -0.0004872 0.0002418 0.0002458 + 7 8 9 10 11 12 + 1 0.0004985 -0.0011948 -0.0000357 0.0000357 0.0011948 -0.0004985 + 2 -0.0000234 0.0005929 0.0026094 -0.0026094 -0.0005930 0.0000233 + 3 -0.0004528 -0.0014137 0.0001038 0.0001039 -0.0014137 -0.0004528 + 13 14 + 1 0.0004502 0.0005197 + 2 -0.0005332 -0.0000393 + 3 0.0002419 0.0002458 + Max gradient component = 1.190E-02 + RMS gradient = 3.091E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5722947232 0.1114683867 -0.5229425778 + 2 C 0.6666660164 0.3918194569 0.6904198311 + 3 C -0.6666598565 -0.3917895511 0.6904278251 + 4 C -1.5722889769 -0.1114625342 -0.5229398322 + 5 H 2.4831102128 0.6975203578 -0.4446494741 + 6 H 1.0762527632 0.3861483202 -1.4476434515 + 7 H 1.8466559549 -0.9379911025 -0.5812901684 + 8 H 0.4337605057 1.4570966691 0.6949592752 + 9 H 1.2087176403 0.1867113828 1.6109116691 + 10 H -1.2087111671 -0.1866632297 1.6109157815 + 11 H -0.4337543445 -1.4570666731 0.6949883076 + 12 H -1.8466502343 0.9379957969 -0.5813081277 + 13 H -2.4831044360 -0.6975129594 -0.4446348035 + 14 H -1.0762473305 -0.3861607909 -1.4476354310 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464648506 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.001 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.874953 0.020625 0.045000 0.045234 0.067835 0.078295 + 0.078694 0.082937 0.083230 0.083611 0.084249 0.104531 + 0.104680 0.132764 0.144301 0.159981 0.160000 0.163325 + 0.189154 0.219785 0.257487 0.280893 0.283843 0.302112 + 0.349748 0.349962 0.349962 0.352109 0.352778 0.352795 + 0.352857 0.353180 0.353467 0.363737 1.181701 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001174 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00080150 + Step Taken. Stepsize is 0.178261 + + Maximum Tolerance Cnvgd? + Gradient 0.005531 0.000300 NO + Displacement 0.107500 0.001200 NO + Energy change -0.001654 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.96902013 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542704 + C ( 3) 2.599061 1.548034 + C ( 4) 3.155844 2.599061 1.542704 + H ( 5) 1.086029 2.170738 3.526816 4.150151 + H ( 6) 1.084362 2.184036 2.886197 2.871434 1.753979 + H ( 7) 1.086052 2.182189 2.852762 3.495902 1.758883 1.759427 + H ( 8) 2.157821 1.089161 2.162283 2.852209 2.488560 2.505334 + H ( 9) 2.155944 1.088406 2.158167 3.515058 2.465532 3.064485 + H ( 10) 3.515058 2.158167 1.088406 2.155944 4.315091 3.865935 + H ( 11) 2.852209 2.162283 1.089161 2.157821 3.820996 3.259607 + H ( 12) 3.495902 2.852762 2.182189 1.086052 4.332952 3.085519 + H ( 13) 4.150151 3.526816 2.170738 1.086029 5.178421 3.887748 + H ( 14) 2.871434 2.886197 2.184036 1.084362 3.887748 2.335261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066316 + H ( 9) 2.523528 1.748214 + H ( 10) 3.826580 2.471566 2.445578 + H ( 11) 2.676674 3.053017 2.471566 1.748214 + H ( 12) 4.101782 2.676674 3.826580 2.523528 3.066316 + H ( 13) 4.332952 3.820996 4.315091 2.465532 2.488560 1.758883 + H ( 14) 3.085519 3.259607 3.865935 3.064485 2.505334 1.759427 + H ( 13) + H ( 14) 1.753979 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3385676501 1.82e-01 + 2 -155.4403493925 1.09e-02 + 3 -155.4635866816 2.83e-03 + 4 -155.4650735594 3.47e-04 + 5 -155.4650948613 1.83e-05 + 6 -155.4650949331 2.45e-06 + 7 -155.4650949342 3.89e-07 + 8 -155.4650949342 5.70e-08 + 9 -155.4650949342 7.20e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650949342 + Total energy in the final basis set = -155.4650949342 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0386 -11.0312 -11.0312 -1.0266 -0.9383 -0.8412 -0.7461 + -0.5955 -0.5877 -0.5468 -0.5057 -0.4979 -0.4753 -0.4295 -0.4237 + -0.4188 + -- Virtual -- + 0.6095 0.6199 0.6402 0.6814 0.6850 0.7173 0.7364 0.7541 + 0.7885 0.7906 0.7998 0.8154 0.8219 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179582 + 2 C -0.094592 + 3 C -0.094592 + 4 C -0.179582 + 5 H 0.057650 + 6 H 0.057730 + 7 H 0.056015 + 8 H 0.050509 + 9 H 0.052269 + 10 H 0.052269 + 11 H 0.050509 + 12 H 0.056015 + 13 H 0.057650 + 14 H 0.057730 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0368 + Tot 0.0368 + Quadrupole Moments (Debye-Ang) + XX -26.9869 XY -0.0528 YY -26.6018 + XZ 0.0000 YZ -0.0000 ZZ -26.8968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4140 XYZ -0.0851 + YYZ -1.3836 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7479 + Hexadecapole Moments (Debye-Ang^3) + XXXX -302.6583 XXXY -16.2392 XXYY -60.2568 + XYYY -20.8659 YYYY -63.1701 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.9443 XYZZ -6.8356 YYZZ -31.4077 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.3799 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000162 0.0012919 -0.0012919 -0.0000162 -0.0000694 0.0003423 + 2 0.0004556 -0.0035263 0.0035263 -0.0004556 0.0002128 -0.0000528 + 3 -0.0009514 0.0010559 0.0010559 -0.0009514 -0.0004501 0.0004215 + 7 8 9 10 11 12 + 1 0.0004121 -0.0002200 0.0004174 -0.0004174 0.0002200 -0.0004121 + 2 0.0001303 0.0001378 0.0006811 -0.0006811 -0.0001378 -0.0001303 + 3 -0.0001393 0.0003470 -0.0002837 -0.0002837 0.0003470 -0.0001393 + 13 14 + 1 0.0000694 -0.0003423 + 2 -0.0002128 0.0000528 + 3 -0.0004501 0.0004215 + Max gradient component = 3.526E-03 + RMS gradient = 9.257E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5729595976 0.1250836289 -0.5274751549 + 2 C 0.6637110208 0.3982535643 0.6884944762 + 3 C -0.6637048613 -0.3982236969 0.6885025968 + 4 C -1.5729538534 -0.1250778658 -0.5274721389 + 5 H 2.4949848006 0.6921577129 -0.4394063978 + 6 H 1.0903526276 0.4177228268 -1.4533764816 + 7 H 1.8287685669 -0.9283129072 -0.5940081429 + 8 H 0.4366112431 1.4627528246 0.7277322197 + 9 H 1.2123010499 0.1598596938 1.5978042388 + 10 H -1.2122945800 -0.1598118014 1.5978078208 + 11 H -0.4366050700 -1.4627221790 0.7277613646 + 12 H -1.8287628520 0.9283173497 -0.5940259184 + 13 H -2.4949790235 -0.6921502096 -0.4393918301 + 14 H -1.0903471956 -0.4177354118 -1.4533678289 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465094934 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.852942 0.018504 0.045000 0.045596 0.067835 0.078295 + 0.078589 0.082937 0.083119 0.083611 0.084002 0.104531 + 0.104646 0.132764 0.142382 0.160000 0.160093 0.165165 + 0.188023 0.219785 0.249000 0.280618 0.283843 0.314154 + 0.349748 0.349962 0.349968 0.351636 0.352778 0.352785 + 0.352857 0.353467 0.353953 0.363413 1.213658 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008524 + Step Taken. Stepsize is 0.042002 + + Maximum Tolerance Cnvgd? + Gradient 0.003907 0.000300 NO + Displacement 0.023450 0.001200 NO + Energy change -0.000446 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.057777 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13898092 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540766 + C ( 3) 2.592780 1.546640 + C ( 4) 3.143099 2.592780 1.540766 + H ( 5) 1.086017 2.168326 3.521058 4.140451 + H ( 6) 1.085015 2.182700 2.882674 2.859825 1.756613 + H ( 7) 1.086153 2.178320 2.838868 3.475014 1.759528 1.760180 + H ( 8) 2.158436 1.088849 2.164120 2.851341 2.490820 2.505875 + H ( 9) 2.154166 1.088636 2.152630 3.507129 2.462664 3.063645 + H ( 10) 3.507129 2.152630 1.088636 2.154166 4.306969 3.858640 + H ( 11) 2.851341 2.164120 1.088849 2.158436 3.817300 3.263584 + H ( 12) 3.475014 2.838868 2.178320 1.086153 4.316002 3.063026 + H ( 13) 4.140451 3.521058 2.168326 1.086017 5.170461 3.879277 + H ( 14) 2.859825 2.882674 2.182700 1.085015 3.879277 2.326354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064992 + H ( 9) 2.518589 1.750103 + H ( 10) 3.814717 2.464177 2.439485 + H ( 11) 2.667333 3.055825 2.464177 1.750103 + H ( 12) 4.075940 2.667333 3.814717 2.518589 3.064992 + H ( 13) 4.316002 3.817300 4.306969 2.462664 2.490820 1.759528 + H ( 14) 3.063026 3.263584 3.858640 3.063645 2.505875 1.760180 + H ( 13) + H ( 14) 1.756613 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3451191479 1.82e-01 + 2 -155.4404406739 1.09e-02 + 3 -155.4636283413 2.83e-03 + 4 -155.4651105078 3.45e-04 + 5 -155.4651315274 1.81e-05 + 6 -155.4651315980 2.33e-06 + 7 -155.4651315990 3.86e-07 + 8 -155.4651315990 5.75e-08 + 9 -155.4651315990 7.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.34s wall 0.00s + SCF energy in the final basis set = -155.4651315990 + Total energy in the final basis set = -155.4651315990 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0311 -11.0311 -1.0275 -0.9384 -0.8411 -0.7457 + -0.5962 -0.5881 -0.5471 -0.5057 -0.4983 -0.4752 -0.4300 -0.4234 + -0.4183 + -- Virtual -- + 0.6114 0.6210 0.6391 0.6815 0.6850 0.7193 0.7360 0.7537 + 0.7881 0.7912 0.7995 0.8150 0.8239 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179406 + 2 C -0.094625 + 3 C -0.094625 + 4 C -0.179406 + 5 H 0.057583 + 6 H 0.057651 + 7 H 0.055980 + 8 H 0.050757 + 9 H 0.052060 + 10 H 0.052060 + 11 H 0.050757 + 12 H 0.055980 + 13 H 0.057583 + 14 H 0.057651 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0392 + Tot 0.0392 + Quadrupole Moments (Debye-Ang) + XX -27.0119 XY -0.0613 YY -26.5902 + XZ 0.0000 YZ -0.0000 ZZ -26.9090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3752 XYZ -0.0911 + YYZ -1.3589 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7226 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.4799 XXXY -16.3664 XXYY -59.9847 + XYYY -20.9913 YYYY -63.3275 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6549 XYZZ -6.9113 YYZZ -31.4288 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5086 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005982 0.0004511 -0.0004511 0.0005982 -0.0001071 -0.0002956 + 2 0.0004050 -0.0014618 0.0014618 -0.0004050 0.0002189 -0.0000619 + 3 -0.0000881 -0.0002835 -0.0002836 -0.0000881 0.0000841 -0.0000559 + 7 8 9 10 11 12 + 1 0.0002015 0.0000796 0.0000689 -0.0000689 -0.0000796 -0.0002015 + 2 -0.0000517 0.0001117 -0.0002113 0.0002113 -0.0001117 0.0000517 + 3 0.0000932 0.0003419 -0.0000917 -0.0000917 0.0003419 0.0000932 + 13 14 + 1 0.0001071 0.0002956 + 2 -0.0002189 0.0000619 + 3 0.0000841 -0.0000559 + Max gradient component = 1.462E-03 + RMS gradient = 3.998E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5663454474 0.1278272126 -0.5285695952 + 2 C 0.6613565201 0.4008087972 0.6881620771 + 3 C -0.6613503612 -0.4007789364 0.6881702476 + 4 C -1.5663397030 -0.1278214715 -0.5285665272 + 5 H 2.4917360779 0.6889759780 -0.4380298346 + 6 H 1.0827939284 0.4248988730 -1.4533307363 + 7 H 1.8147630373 -0.9273423122 -0.5966514417 + 8 H 0.4345086543 1.4648433288 0.7324535174 + 9 H 1.2098943813 0.1547329727 1.5957307053 + 10 H -1.2098879131 -0.1546851210 1.5957341847 + 11 H -0.4345024805 -1.4648125898 0.7324827031 + 12 H -1.8147573211 0.9273467026 -0.5966692014 + 13 H -2.4917302998 -0.6889684471 -0.4380153302 + 14 H -1.0827884973 -0.4249114575 -1.4533219450 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465131599 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.042108 0.077566 0.082378 0.083813 0.104286 + 0.140733 0.160590 0.167539 0.185684 0.243958 0.281312 + 0.342248 0.349970 0.351054 0.352829 0.354286 0.419856 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001287 + Step Taken. Stepsize is 0.013755 + + Maximum Tolerance Cnvgd? + Gradient 0.000773 0.000300 NO + Displacement 0.009972 0.001200 NO + Energy change -0.000037 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016057 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09244302 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541378 + C ( 3) 2.594413 1.547628 + C ( 4) 3.145451 2.594413 1.541378 + H ( 5) 1.085971 2.169645 3.523051 4.143934 + H ( 6) 1.084903 2.184008 2.886236 2.864667 1.756234 + H ( 7) 1.086050 2.178011 2.838129 3.474237 1.759243 1.759603 + H ( 8) 2.157993 1.088696 2.165121 2.852740 2.492524 2.505364 + H ( 9) 2.155408 1.088642 2.152688 3.508049 2.463998 3.065057 + H ( 10) 3.508049 2.152688 1.088642 2.155408 4.308256 3.861627 + H ( 11) 2.852740 2.165121 1.088696 2.157993 3.818245 3.266737 + H ( 12) 3.474237 2.838129 2.178011 1.086050 4.317151 3.063940 + H ( 13) 4.143934 3.523051 2.169645 1.085971 5.174526 3.885242 + H ( 14) 2.864667 2.886236 2.184008 1.084903 3.885242 2.334281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064064 + H ( 9) 2.519969 1.750433 + H ( 10) 3.813727 2.464965 2.437996 + H ( 11) 2.666530 3.056697 2.464965 1.750433 + H ( 12) 4.072683 2.666530 3.813727 2.519969 3.064064 + H ( 13) 4.317151 3.818245 4.308256 2.463998 2.492524 1.759243 + H ( 14) 3.063940 3.266737 3.861627 3.065057 2.505364 1.759603 + H ( 13) + H ( 14) 1.756234 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426609165 1.82e-01 + 2 -155.4404453565 1.09e-02 + 3 -155.4636362087 2.83e-03 + 4 -155.4651195243 3.45e-04 + 5 -155.4651404854 1.81e-05 + 6 -155.4651405564 2.34e-06 + 7 -155.4651405574 3.89e-07 + 8 -155.4651405574 5.84e-08 + 9 -155.4651405574 7.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651405574 + Total energy in the final basis set = -155.4651405574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0272 -0.9383 -0.8411 -0.7458 + -0.5961 -0.5878 -0.5470 -0.5058 -0.4983 -0.4750 -0.4300 -0.4236 + -0.4182 + -- Virtual -- + 0.6112 0.6212 0.6385 0.6813 0.6850 0.7191 0.7364 0.7536 + 0.7879 0.7909 0.7993 0.8146 0.8238 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179487 + 2 C -0.094594 + 3 C -0.094594 + 4 C -0.179487 + 5 H 0.057595 + 6 H 0.057673 + 7 H 0.055944 + 8 H 0.050776 + 9 H 0.052094 + 10 H 0.052094 + 11 H 0.050776 + 12 H 0.055944 + 13 H 0.057595 + 14 H 0.057673 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0393 + Tot 0.0393 + Quadrupole Moments (Debye-Ang) + XX -27.0112 XY -0.0581 YY -26.5928 + XZ 0.0000 YZ -0.0000 ZZ -26.9025 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3859 XYZ -0.0936 + YYZ -1.3654 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7282 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.7608 XXXY -16.4491 XXYY -60.0718 + XYYY -21.0977 YYYY -63.3840 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.7059 XYZZ -6.9410 YYZZ -31.4461 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5284 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004432 0.0007836 -0.0007836 0.0004432 -0.0000862 -0.0000536 + 2 0.0007697 -0.0010936 0.0010936 -0.0007697 0.0001288 -0.0001635 + 3 -0.0004829 0.0003191 0.0003191 -0.0004829 -0.0000641 -0.0000682 + 7 8 9 10 11 12 + 1 0.0000931 0.0002139 -0.0000697 0.0000697 -0.0002139 -0.0000931 + 2 0.0000477 0.0000004 -0.0002660 0.0002660 -0.0000004 -0.0000477 + 3 0.0001423 0.0001525 0.0000013 0.0000013 0.0001525 0.0001423 + 13 14 + 1 0.0000862 0.0000536 + 2 -0.0001288 0.0001635 + 3 -0.0000641 -0.0000682 + Max gradient component = 1.094E-03 + RMS gradient = 3.887E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5674233632 0.1290679339 -0.5285720944 + 2 C 0.6615868727 0.4013808661 0.6884543173 + 3 C -0.6615807136 -0.4013509997 0.6884624993 + 4 C -1.5674176191 -0.1290621928 -0.5285690015 + 5 H 2.4942017810 0.6876821893 -0.4371181315 + 6 H 1.0859397821 0.4277289669 -1.4537692159 + 7 H 1.8133555070 -0.9265178327 -0.5975646565 + 8 H 0.4345930863 1.4652732564 0.7316595335 + 9 H 1.2090675781 0.1553291076 1.5966748873 + 10 H -1.2090611092 -0.1552812376 1.5966783784 + 11 H -0.4345869126 -1.4652425329 0.7316887276 + 12 H -1.8133497913 0.9265222049 -0.5975824010 + 13 H -2.4941960030 -0.6876746398 -0.4371036521 + 14 H -1.0859343511 -0.4277415603 -1.4537603671 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465140557 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015282 0.020111 0.078164 0.083116 0.084346 0.104514 + 0.142623 0.160573 0.166250 0.219017 0.251979 0.283485 + 0.345696 0.350158 0.351836 0.352874 0.361530 0.502160 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001306 + Step Taken. Stepsize is 0.028010 + + Maximum Tolerance Cnvgd? + Gradient 0.000363 0.000300 NO + Displacement 0.021284 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.025850 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07716448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541835 + C ( 3) 2.594736 1.548003 + C ( 4) 3.145308 2.594736 1.541835 + H ( 5) 1.085965 2.170786 3.523831 4.145660 + H ( 6) 1.084801 2.184465 2.888890 2.867133 1.756080 + H ( 7) 1.086052 2.178234 2.835503 3.469435 1.759001 1.759199 + H ( 8) 2.157611 1.088635 2.165288 2.851964 2.495582 2.502614 + H ( 9) 2.156721 1.088614 2.152820 3.508330 2.464174 3.065908 + H ( 10) 3.508330 2.152820 1.088614 2.156721 4.309211 3.863807 + H ( 11) 2.851964 2.165288 1.088635 2.157611 3.816468 3.269068 + H ( 12) 3.469436 2.835503 2.178234 1.086052 4.315333 3.059280 + H ( 13) 4.145660 3.523831 2.170786 1.085965 5.177263 3.889770 + H ( 14) 2.867133 2.888890 2.184465 1.084801 3.889770 2.341335 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063690 + H ( 9) 2.523600 1.750799 + H ( 10) 3.811612 2.465986 2.437046 + H ( 11) 2.662633 3.056799 2.465986 1.750799 + H ( 12) 4.064382 2.662633 3.811612 2.523600 3.063690 + H ( 13) 4.315333 3.816468 4.309211 2.464174 2.495582 1.759001 + H ( 14) 3.059280 3.269068 3.863807 3.065908 2.502614 1.759199 + H ( 13) + H ( 14) 1.756080 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3411689995 1.82e-01 + 2 -155.4404540327 1.09e-02 + 3 -155.4636461568 2.83e-03 + 4 -155.4651300929 3.45e-04 + 5 -155.4651510244 1.81e-05 + 6 -155.4651510955 2.35e-06 + 7 -155.4651510965 3.91e-07 + 8 -155.4651510965 5.88e-08 + 9 -155.4651510966 7.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4651510966 + Total energy in the final basis set = -155.4651510966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9382 -0.8411 -0.7459 + -0.5961 -0.5876 -0.5469 -0.5059 -0.4983 -0.4749 -0.4300 -0.4237 + -0.4182 + -- Virtual -- + 0.6111 0.6213 0.6383 0.6812 0.6850 0.7189 0.7368 0.7537 + 0.7877 0.7906 0.7992 0.8144 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179519 + 2 C -0.094573 + 3 C -0.094573 + 4 C -0.179519 + 5 H 0.057587 + 6 H 0.057693 + 7 H 0.055898 + 8 H 0.050786 + 9 H 0.052128 + 10 H 0.052128 + 11 H 0.050786 + 12 H 0.055898 + 13 H 0.057587 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0389 + Tot 0.0389 + Quadrupole Moments (Debye-Ang) + XX -27.0114 XY -0.0576 YY -26.5957 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3965 XYZ -0.0917 + YYZ -1.3814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7375 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.5973 XXXY -16.5239 XXYY -60.1126 + XYYY -21.2029 YYYY -63.4642 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6903 XYZZ -6.9677 YYZZ -31.4652 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.5853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004063 0.0009322 -0.0009322 0.0004063 -0.0000306 0.0000785 + 2 0.0010340 -0.0010019 0.0010019 -0.0010340 0.0000427 -0.0002305 + 3 -0.0007764 0.0008007 0.0008007 -0.0007764 -0.0001555 -0.0000304 + 7 8 9 10 11 12 + 1 0.0000588 0.0002243 -0.0001858 0.0001858 -0.0002243 -0.0000588 + 2 0.0000608 -0.0000533 -0.0002653 0.0002653 0.0000533 -0.0000608 + 3 0.0001180 -0.0000221 0.0000658 0.0000658 -0.0000221 0.0001180 + 13 14 + 1 0.0000306 -0.0000785 + 2 -0.0000427 0.0002305 + 3 -0.0001555 -0.0000304 + Max gradient component = 1.034E-03 + RMS gradient = 4.691E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5672532358 0.1302620979 -0.5285226978 + 2 C 0.6613307762 0.4021642552 0.6891098025 + 3 C -0.6613246170 -0.4021343759 0.6891179998 + 4 C -1.5672474915 -0.1302563558 -0.5285195809 + 5 H 2.4964978508 0.6844939715 -0.4355076770 + 6 H 1.0875669014 0.4331990222 -1.4531433433 + 7 H 1.8089049176 -0.9261049118 -0.6006490127 + 8 H 0.4330373745 1.4657866970 0.7305300825 + 9 H 1.2083178491 0.1574199034 1.5979474138 + 10 H -1.2083113802 -0.1573720084 1.5979509459 + 11 H -0.4330312014 -1.4657559960 0.7305592858 + 12 H -1.8088992024 0.9261092230 -0.6006667508 + 13 H -2.4964920726 -0.6844863892 -0.4354932594 + 14 H -1.0875614698 -0.4332116038 -1.4531343849 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151097 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004458 0.020561 0.078979 0.083527 0.084727 0.105422 + 0.143237 0.160558 0.168945 0.217291 0.255580 0.286591 + 0.346268 0.350170 0.352178 0.352909 0.360043 0.609021 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002762 + Step Taken. Stepsize is 0.075426 + + Maximum Tolerance Cnvgd? + Gradient 0.000488 0.000300 NO + Displacement 0.053809 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.073218 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07894288 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542048 + C ( 3) 2.594410 1.548481 + C ( 4) 3.143567 2.594410 1.542048 + H ( 5) 1.085954 2.171682 3.523840 4.148594 + H ( 6) 1.084776 2.184355 2.895069 2.872811 1.756119 + H ( 7) 1.086039 2.178255 2.827448 3.454852 1.758872 1.758966 + H ( 8) 2.156923 1.088578 2.165384 2.849917 2.502510 2.494965 + H ( 9) 2.157836 1.088577 2.153639 3.508498 2.460182 3.066020 + H ( 10) 3.508498 2.153639 1.088577 2.157836 4.310148 3.868445 + H ( 11) 2.849917 2.165384 1.088578 2.156923 3.810662 3.276711 + H ( 12) 3.454852 2.827448 2.178255 1.086039 4.308395 3.044461 + H ( 13) 4.148594 3.523840 2.171682 1.085954 5.182556 3.901271 + H ( 14) 2.872811 2.895069 2.184355 1.084776 3.901271 2.360727 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062979 + H ( 9) 2.531362 1.751287 + H ( 10) 3.805867 2.467980 2.437456 + H ( 11) 2.652459 3.056788 2.467980 1.751287 + H ( 12) 4.040101 2.652459 3.805867 2.531362 3.062979 + H ( 13) 4.308395 3.810662 4.310148 2.460182 2.502510 1.758872 + H ( 14) 3.044461 3.276711 3.868445 3.066020 2.494965 1.758966 + H ( 13) + H ( 14) 1.756119 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401120266 1.82e-01 + 2 -155.4404761109 1.09e-02 + 3 -155.4636647083 2.83e-03 + 4 -155.4651489027 3.44e-04 + 5 -155.4651697900 1.81e-05 + 6 -155.4651698609 2.33e-06 + 7 -155.4651698619 3.91e-07 + 8 -155.4651698619 5.89e-08 + 9 -155.4651698620 7.43e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4651698620 + Total energy in the final basis set = -155.4651698620 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0270 -0.9381 -0.8410 -0.7461 + -0.5961 -0.5876 -0.5467 -0.5061 -0.4982 -0.4748 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6108 0.6214 0.6379 0.6815 0.6851 0.7189 0.7375 0.7540 + 0.7873 0.7896 0.7994 0.8135 0.8240 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179532 + 2 C -0.094547 + 3 C -0.094547 + 4 C -0.179532 + 5 H 0.057582 + 6 H 0.057690 + 7 H 0.055866 + 8 H 0.050793 + 9 H 0.052148 + 10 H 0.052148 + 11 H 0.050793 + 12 H 0.055866 + 13 H 0.057582 + 14 H 0.057690 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -27.0101 XY -0.0576 YY -26.5984 + XZ 0.0000 YZ -0.0000 ZZ -26.8980 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3947 XYZ -0.0816 + YYZ -1.4154 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.9875 XXXY -16.7272 XXYY -60.1813 + XYYY -21.4726 YYYY -63.6700 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.6107 XYZZ -7.0389 YYZZ -31.4821 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.6681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003667 0.0012511 -0.0012511 0.0003667 0.0000271 0.0001670 + 2 0.0012505 -0.0009006 0.0009006 -0.0012505 -0.0000573 -0.0002197 + 3 -0.0008953 0.0011560 0.0011560 -0.0008953 -0.0001887 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000313 0.0001849 -0.0002195 0.0002195 -0.0001849 0.0000313 + 2 0.0000705 -0.0001069 -0.0002041 0.0002041 0.0001069 -0.0000705 + 3 0.0000926 -0.0002629 0.0000959 0.0000959 -0.0002629 0.0000926 + 13 14 + 1 -0.0000271 -0.0001670 + 2 0.0000573 0.0002197 + 3 -0.0001887 0.0000024 + Max gradient component = 1.251E-03 + RMS gradient = 5.588E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5661220900 0.1333246837 -0.5283903900 + 2 C 0.6604908307 0.4040005211 0.6900016330 + 3 C -0.6604846710 -0.4039706243 0.6900098660 + 4 C -1.5661163458 -0.1333189389 -0.5283872132 + 5 H 2.5015829035 0.6758887530 -0.4292215999 + 6 H 1.0913034425 0.4497949939 -1.4509589058 + 7 H 1.7958149001 -0.9250189116 -0.6098219797 + 8 H 0.4289939323 1.4669695056 0.7288470768 + 9 H 1.2079020016 0.1621298359 1.5993085399 + 10 H -1.2078955316 -0.1620819146 1.5993121651 + 11 H -0.4289877592 -1.4669388380 0.7288763016 + 12 H -1.7958091869 0.9250230413 -0.6098397023 + 13 H -2.5015771243 -0.6758810440 -0.4292073507 + 14 H -1.0912980115 -0.4498075336 -1.4509496175 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465169862 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002876 0.021117 0.079223 0.083593 0.084675 0.105271 + 0.142722 0.160828 0.169013 0.215141 0.253196 0.288675 + 0.346270 0.350189 0.352067 0.352908 0.359469 0.601247 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001392 + Step Taken. Stepsize is 0.055526 + + Maximum Tolerance Cnvgd? + Gradient 0.000699 0.000300 NO + Displacement 0.036449 0.001200 NO + Energy change -0.000019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.056206 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.10784830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.593005 1.547832 + C ( 4) 3.140735 2.593005 1.542016 + H ( 5) 1.085959 2.171429 3.522103 4.148868 + H ( 6) 1.084853 2.183877 2.898751 2.875601 1.756239 + H ( 7) 1.086069 2.178756 2.821214 3.443069 1.758959 1.759152 + H ( 8) 2.157493 1.088646 2.164580 2.847970 2.507687 2.490281 + H ( 9) 2.157807 1.088563 2.153802 3.507925 2.455384 3.065250 + H ( 10) 3.507925 2.153802 1.088563 2.157807 4.309491 3.870939 + H ( 11) 2.847970 2.164580 1.088646 2.157493 3.805234 3.282972 + H ( 12) 3.443069 2.821214 2.178756 1.086069 4.301835 3.032013 + H ( 13) 4.148868 3.522103 2.171429 1.085959 5.184299 3.908267 + H ( 14) 2.875601 2.898751 2.183877 1.084853 3.908267 2.374299 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063647 + H ( 9) 2.536927 1.751100 + H ( 10) 3.801920 2.467987 2.438542 + H ( 11) 2.645444 3.056024 2.467987 1.751100 + H ( 12) 4.021508 2.645444 3.801920 2.536927 3.063647 + H ( 13) 4.301835 3.805234 4.309491 2.455384 2.507687 1.758959 + H ( 14) 3.032013 3.282972 3.870939 3.065250 2.490281 1.759152 + H ( 13) + H ( 14) 1.756239 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3407985955 1.82e-01 + 2 -155.4404890916 1.09e-02 + 3 -155.4636740132 2.83e-03 + 4 -155.4651577663 3.45e-04 + 5 -155.4651786951 1.81e-05 + 6 -155.4651787657 2.32e-06 + 7 -155.4651787666 3.89e-07 + 8 -155.4651787667 5.83e-08 + 9 -155.4651787667 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4651787667 + Total energy in the final basis set = -155.4651787667 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9380 -0.8410 -0.7461 + -0.5962 -0.5876 -0.5465 -0.5062 -0.4981 -0.4749 -0.4301 -0.4238 + -0.4181 + -- Virtual -- + 0.6109 0.6213 0.6380 0.6821 0.6848 0.7187 0.7378 0.7542 + 0.7871 0.7890 0.7999 0.8129 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179488 + 2 C -0.094546 + 3 C -0.094546 + 4 C -0.179488 + 5 H 0.057560 + 6 H 0.057663 + 7 H 0.055892 + 8 H 0.050798 + 9 H 0.052122 + 10 H 0.052122 + 11 H 0.050798 + 12 H 0.055892 + 13 H 0.057560 + 14 H 0.057663 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0099 XY -0.0609 YY -26.5981 + XZ 0.0000 YZ -0.0000 ZZ -26.9008 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3842 XYZ -0.0704 + YYZ -1.4340 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.3197 XXXY -16.8566 XXYY -60.1852 + XYYY -21.6321 YYYY -63.8031 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.5166 XYZZ -7.0806 YYZZ -31.4795 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7486 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003745 0.0009664 -0.0009664 0.0003745 0.0000232 0.0001315 + 2 0.0009823 -0.0010458 0.0010458 -0.0009823 -0.0000635 -0.0001237 + 3 -0.0007956 0.0010061 0.0010061 -0.0007956 -0.0001067 0.0000063 + 7 8 9 10 11 12 + 1 -0.0000208 0.0000420 -0.0001551 0.0001551 -0.0000420 0.0000208 + 2 0.0000367 -0.0000689 -0.0000967 0.0000967 0.0000689 -0.0000367 + 3 0.0000074 -0.0001860 0.0000685 0.0000685 -0.0001860 0.0000074 + 13 14 + 1 -0.0000232 -0.0001315 + 2 0.0000635 0.0001237 + 3 -0.0001067 0.0000063 + Max gradient component = 1.046E-03 + RMS gradient = 4.834E-04 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5645411694 0.1351827747 -0.5285006488 + 2 C 0.6594342637 0.4051033699 0.6904074372 + 3 C -0.6594281043 -0.4050734651 0.6904156909 + 4 C -1.5645354241 -0.1351770326 -0.5284974361 + 5 H 2.5042324833 0.6693863600 -0.4240332625 + 6 H 1.0933004277 0.4626213950 -1.4491651316 + 7 H 1.7856759801 -0.9243917038 -0.6176449558 + 8 H 0.4254646509 1.4675996768 0.7292543898 + 9 H 1.2080564440 0.1650383510 1.5994464152 + 10 H -1.2080499751 -0.1649904270 1.5994500970 + 11 H -0.4254584777 -1.4675690013 0.7292836254 + 12 H -1.7856702682 0.9243956779 -0.6176626683 + 13 H -2.5042267027 -0.6693785457 -0.4240191392 + 14 H -1.0932949963 -0.4626339004 -1.4491555895 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465178767 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002796 0.020937 0.076386 0.082978 0.083904 0.105209 + 0.141045 0.161580 0.168870 0.207468 0.246299 0.295629 + 0.345822 0.350151 0.351572 0.352921 0.358418 0.502690 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000366 + Step Taken. Stepsize is 0.017255 + + Maximum Tolerance Cnvgd? + Gradient 0.000474 0.000300 NO + Displacement 0.012210 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.12919424 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541567 + C ( 3) 2.592315 1.547556 + C ( 4) 3.139761 2.592315 1.541567 + H ( 5) 1.085987 2.170663 3.521105 4.148741 + H ( 6) 1.084949 2.183050 2.899444 2.876315 1.756435 + H ( 7) 1.086085 2.178582 2.819156 3.439338 1.759191 1.759580 + H ( 8) 2.157654 1.088708 2.164447 2.847831 2.508620 2.488638 + H ( 9) 2.156784 1.088577 2.154189 3.507694 2.452339 3.064028 + H ( 10) 3.507694 2.154189 1.088577 2.156784 4.309003 3.871193 + H ( 11) 2.847831 2.164447 1.088708 2.157654 3.803801 3.285517 + H ( 12) 3.439338 2.819156 2.178582 1.086085 4.299570 3.027779 + H ( 13) 4.148741 3.521105 2.170663 1.085987 5.184520 3.910371 + H ( 14) 2.876315 2.899444 2.183050 1.084949 3.910371 2.378656 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063851 + H ( 9) 2.537656 1.750707 + H ( 10) 3.800839 2.468032 2.440187 + H ( 11) 2.643927 3.055973 2.468032 1.750707 + H ( 12) 4.015663 2.643927 3.800839 2.537656 3.063851 + H ( 13) 4.299570 3.803801 4.309003 2.452339 2.508620 1.759191 + H ( 14) 3.027779 3.285517 3.871193 3.064028 2.488638 1.759580 + H ( 13) + H ( 14) 1.756435 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3420598429 1.82e-01 + 2 -155.4404933680 1.09e-02 + 3 -155.4636765463 2.83e-03 + 4 -155.4651597378 3.45e-04 + 5 -155.4651807125 1.81e-05 + 6 -155.4651807829 2.31e-06 + 7 -155.4651807838 3.86e-07 + 8 -155.4651807839 5.77e-08 + 9 -155.4651807839 7.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4651807839 + Total energy in the final basis set = -155.4651807839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5466 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6109 0.6212 0.6381 0.6825 0.6848 0.7189 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8127 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179444 + 2 C -0.094560 + 3 C -0.094560 + 4 C -0.179444 + 5 H 0.057561 + 6 H 0.057635 + 7 H 0.055931 + 8 H 0.050791 + 9 H 0.052086 + 10 H 0.052086 + 11 H 0.050791 + 12 H 0.055931 + 13 H 0.057561 + 14 H 0.057635 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -27.0082 XY -0.0614 YY -26.5959 + XZ 0.0000 YZ -0.0000 ZZ -26.9065 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3693 XYZ -0.0651 + YYZ -1.4353 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.1139 XXXY -16.9007 XXYY -60.1801 + XYYY -21.6815 YYYY -63.8394 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4830 XYZZ -7.0946 YYZZ -31.4632 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7341 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004118 0.0008719 -0.0008719 0.0004118 0.0000202 0.0000191 + 2 0.0007621 -0.0011572 0.0011572 -0.0007621 -0.0000154 -0.0000113 + 3 -0.0004856 0.0005456 0.0005456 -0.0004855 -0.0000233 0.0000149 + 7 8 9 10 11 12 + 1 -0.0000164 0.0000189 -0.0000123 0.0000123 -0.0000189 0.0000164 + 2 0.0000027 -0.0000160 -0.0000128 0.0000128 0.0000160 -0.0000027 + 3 0.0000148 -0.0000679 0.0000014 0.0000014 -0.0000679 0.0000148 + 13 14 + 1 -0.0000202 -0.0000191 + 2 0.0000154 0.0000113 + 3 -0.0000233 0.0000149 + Max gradient component = 1.157E-03 + RMS gradient = 4.019E-04 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5640033583 0.1357471995 -0.5284980847 + 2 C 0.6591467466 0.4053071326 0.6901077202 + 3 C -0.6591405871 -0.4052772339 0.6901159777 + 4 C -1.5639976130 -0.1357414580 -0.5284948620 + 5 H 2.5048318545 0.6675687449 -0.4218467973 + 6 H 1.0937386765 0.4671581014 -1.4483527791 + 7 H 1.7824948967 -0.9241782893 -0.6201500368 + 8 H 0.4248298719 1.4677569004 0.7298765165 + 9 H 1.2088101321 0.1655967204 1.5986276625 + 10 H -1.2088036630 -0.1655488124 1.5986313554 + 11 H -0.4248236975 -1.4677262127 0.7299057555 + 12 H -1.7824891855 0.9241822132 -0.6201677462 + 13 H -2.5048260741 -0.6675608862 -0.4218327096 + 14 H -1.0937332457 -0.4671705906 -1.4483431486 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180784 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003139 0.020076 0.070593 0.082555 0.083878 0.107317 + 0.138984 0.162513 0.168771 0.199392 0.243095 0.311138 + 0.345515 0.349973 0.351192 0.353090 0.357971 0.453422 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.003373 + + Maximum Tolerance Cnvgd? + Gradient 0.000153 0.000300 YES + Displacement 0.002569 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003053 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.13451884 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423588929 1.82e-01 + 2 -155.4404935516 1.09e-02 + 3 -155.4636767903 2.83e-03 + 4 -155.4651598640 3.45e-04 + 5 -155.4651808571 1.80e-05 + 6 -155.4651809275 2.31e-06 + 7 -155.4651809284 3.86e-07 + 8 -155.4651809285 5.76e-08 + 9 -155.4651809285 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 0.00s + SCF energy in the final basis set = -155.4651809285 + Total energy in the final basis set = -155.4651809285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180928 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002926 0.019641 0.068922 0.082840 0.083872 0.109043 + 0.140112 0.167328 0.170354 0.202580 0.242454 0.344821 + 0.349382 0.350937 0.351101 0.357596 0.380391 0.443314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001398 + + Maximum Tolerance Cnvgd? + Gradient 0.000073 0.000300 YES + Displacement 0.000947 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Final energy is -155.465180928479 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088586 +H 1 1.088733 2 107.026414 +C 1 1.541577 2 108.948233 3 117.768514 0 +H 4 1.084976 1 111.248090 2 -173.634359 0 +H 4 1.085974 1 110.179360 2 -53.877893 0 +H 4 1.086085 1 110.833808 2 65.823299 0 +C 1 1.547260 2 108.350777 3 -117.563603 0 +H 8 1.088586 1 108.350777 2 56.905254 0 +H 8 1.088733 1 109.133117 2 -59.301762 0 +C 8 1.541577 1 114.104743 2 178.452625 0 +H 11 1.084976 8 111.248090 1 65.148846 0 +H 11 1.085974 8 110.179360 1 -175.094688 0 +H 11 1.086085 8 110.833808 1 -55.393495 0 +$end + +PES scan, value: -60.0000 energy: -155.4651809285 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.592055 1.547260 + C ( 4) 3.139455 2.592055 1.541577 + H ( 5) 1.085974 2.170439 3.520686 4.148191 + H ( 6) 1.084976 2.183103 2.899093 2.875804 1.756434 + H ( 7) 1.086085 2.178759 2.819404 3.439668 1.759212 1.759610 + H ( 8) 2.158001 1.088733 2.164168 2.847745 2.508432 2.489306 + H ( 9) 2.156690 1.088586 2.153972 3.507512 2.452169 3.064021 + H ( 10) 3.507512 2.153972 1.088586 2.156690 4.308611 3.870911 + H ( 11) 2.847745 2.164168 1.088733 2.158001 3.803685 3.285385 + H ( 12) 3.439668 2.819404 2.178759 1.086085 4.299507 3.028062 + H ( 13) 4.148191 3.520686 2.170439 1.085974 5.183820 3.909658 + H ( 14) 2.875804 2.899093 2.183103 1.084976 3.909658 2.377723 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064238 + H ( 9) 2.537491 1.750551 + H ( 10) 3.801112 2.467526 2.440137 + H ( 11) 2.644360 3.055719 2.467526 1.750551 + H ( 12) 4.016481 2.644360 3.801112 2.537491 3.064238 + H ( 13) 4.299507 3.803685 4.308611 2.452169 2.508432 1.759212 + H ( 14) 3.028062 3.285385 3.870911 3.064021 2.489306 1.759610 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000131 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423589060 1.82e-01 + 2 -155.4404935646 1.09e-02 + 3 -155.4636768033 2.83e-03 + 4 -155.4651598771 3.45e-04 + 5 -155.4651808702 1.80e-05 + 6 -155.4651809406 2.31e-06 + 7 -155.4651809415 3.86e-07 + 8 -155.4651809415 5.76e-08 + 9 -155.4651809416 7.31e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4651809416 + Total energy in the final basis set = -155.4651809416 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5062 -0.4980 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6825 0.6847 0.7188 0.7377 0.7542 + 0.7872 0.7888 0.8003 0.8128 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179436 + 2 C -0.094563 + 3 C -0.094563 + 4 C -0.179436 + 5 H 0.057558 + 6 H 0.057631 + 7 H 0.055944 + 8 H 0.050790 + 9 H 0.052076 + 10 H 0.052076 + 11 H 0.050790 + 12 H 0.055944 + 13 H 0.057558 + 14 H 0.057631 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -27.0088 XY -0.0624 YY -26.5955 + XZ 0.0000 YZ -0.0000 ZZ -26.9063 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3684 XYZ -0.0644 + YYZ -1.4324 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7424 + Hexadecapole Moments (Debye-Ang^3) + XXXX -299.0846 XXXY -16.8856 XXYY -60.1660 + XYYY -21.6610 YYYY -63.8261 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -71.4780 XYZZ -7.0887 YYZZ -31.4607 + XZZZ 0.0002 YZZZ -0.0002 ZZZZ -116.7412 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004054 0.0007145 -0.0007145 0.0004054 -0.0000066 0.0000060 + 2 0.0006515 -0.0012213 0.0012213 -0.0006516 -0.0000033 -0.0000022 + 3 -0.0004730 0.0004764 0.0004764 -0.0004730 0.0000022 -0.0000056 + 7 8 9 10 11 12 + 1 0.0000034 -0.0000136 -0.0000072 0.0000072 0.0000136 -0.0000034 + 2 0.0000032 -0.0000014 0.0000002 -0.0000002 0.0000014 -0.0000032 + 3 -0.0000101 0.0000052 0.0000049 0.0000049 0.0000052 -0.0000101 + 13 14 + 1 0.0000066 -0.0000060 + 2 0.0000033 0.0000022 + 3 0.0000022 -0.0000056 + Max gradient component = 1.221E-03 + RMS gradient = 3.806E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5638694338 0.1355219770 -0.5285763790 + 2 C 0.6590522447 0.4051782551 0.6900508386 + 3 C -0.6590460856 -0.4051483572 0.6900590934 + 4 C -1.5638636883 -0.1355162370 -0.5285731607 + 5 H 2.5043923297 0.6678599842 -0.4219391369 + 6 H 1.0934682087 0.4666034254 -1.4485114565 + 7 H 1.7828884759 -0.9243074688 -0.6200823377 + 8 H 0.4247706529 1.4676415322 0.7303439103 + 9 H 1.2088224415 0.1653227045 1.5984787732 + 10 H -1.2088159732 -0.1652747991 1.5984824604 + 11 H -0.4247644787 -1.4676108361 0.7303731471 + 12 H -1.7828827643 0.9243113941 -0.6201000489 + 13 H -2.5043865490 -0.6678521272 -0.4219250430 + 14 H -1.0934627775 -0.4666159177 -1.4485018369 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465180942 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -60.000 -45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053364 0.067485 0.078176 + 0.078180 0.082848 0.082848 0.083679 0.083679 0.105216 + 0.105219 0.122226 0.133245 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219899 0.219900 0.278854 + 0.283797 0.283797 0.349595 0.349595 0.349766 0.349766 + 0.352690 0.352690 0.352821 0.352821 0.353998 0.353998 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03521668 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03118896 + Step Taken. Stepsize is 0.253354 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253354 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.863583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.75701438 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541519 + C ( 3) 2.589612 1.547349 + C ( 4) 3.002774 2.589612 1.541519 + H ( 5) 1.085983 2.170429 3.520230 4.034329 + H ( 6) 1.084974 2.183011 2.875029 2.711966 1.756451 + H ( 7) 1.086087 2.178654 2.836159 3.246713 1.759234 1.759643 + H ( 8) 2.081576 1.088731 2.165014 2.902974 2.429818 2.390963 + H ( 9) 2.229338 1.088585 2.150006 3.501222 2.533610 3.114215 + H ( 10) 3.501222 2.150006 1.088585 2.229338 4.305430 3.819180 + H ( 11) 2.902974 2.165014 1.088731 2.081576 3.855419 3.335184 + H ( 12) 3.246713 2.836159 2.178654 1.086087 4.138417 2.735077 + H ( 13) 4.034329 3.520230 2.170429 1.085983 5.086040 3.762952 + H ( 14) 2.711966 2.875029 2.183011 1.084974 3.762952 2.266410 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.007232 + H ( 9) 2.630106 1.752287 + H ( 10) 3.836989 2.464863 2.429843 + H ( 11) 2.730272 3.056968 2.464863 1.752287 + H ( 12) 3.778306 2.730272 3.836989 2.630106 3.007232 + H ( 13) 4.138417 3.855419 4.305430 2.533610 2.429818 1.759234 + H ( 14) 2.735077 3.335184 3.819180 3.114215 2.390963 1.759643 + H ( 13) + H ( 14) 1.756451 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000156 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3472469044 1.82e-01 + 2 -155.4347513669 1.09e-02 + 3 -155.4579534102 2.83e-03 + 4 -155.4594384224 3.40e-04 + 5 -155.4594587851 1.87e-05 + 6 -155.4594588629 2.34e-06 + 7 -155.4594588640 5.09e-07 + 8 -155.4594588641 8.83e-08 + 9 -155.4594588641 9.07e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4594588641 + Total energy in the final basis set = -155.4594588641 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0311 -11.0310 -1.0284 -0.9364 -0.8436 -0.7439 + -0.5962 -0.5886 -0.5476 -0.5074 -0.5018 -0.4695 -0.4329 -0.4195 + -0.4155 + -- Virtual -- + 0.6073 0.6274 0.6355 0.6616 0.6892 0.7294 0.7368 0.7539 + 0.7857 0.7906 0.7992 0.8209 0.8246 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178742 + 2 C -0.095835 + 3 C -0.095835 + 4 C -0.178742 + 5 H 0.057336 + 6 H 0.060237 + 7 H 0.053657 + 8 H 0.049031 + 9 H 0.054316 + 10 H 0.054316 + 11 H 0.049031 + 12 H 0.053657 + 13 H 0.057336 + 14 H 0.060237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0148 + Tot 0.0148 + Quadrupole Moments (Debye-Ang) + XX -27.1426 XY 0.0674 YY -26.6454 + XZ -0.0000 YZ -0.0000 ZZ -26.7555 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7278 XYZ -0.0731 + YYZ -1.9722 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9072 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.0863 XXXY -18.6439 XXYY -57.1397 + XYYY -23.1035 YYYY -62.5618 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.7733 XYZZ -8.0062 YYZZ -32.5768 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.8597 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0095219 0.0109813 -0.0109813 0.0095219 -0.0001673 0.0004247 + 2 0.0139839 -0.0185940 0.0185942 -0.0139841 0.0001138 -0.0007019 + 3 -0.0066859 0.0105005 0.0105002 -0.0066856 -0.0000734 -0.0023614 + 7 8 9 10 11 12 + 1 -0.0013222 0.0054318 -0.0075505 0.0075505 -0.0054318 0.0013222 + 2 0.0000623 -0.0002239 0.0025250 -0.0025249 0.0002237 -0.0000623 + 3 0.0020843 -0.0100199 0.0065558 0.0065559 -0.0100199 0.0020844 + 13 14 + 1 0.0001673 -0.0004247 + 2 -0.0001138 0.0007019 + 3 -0.0000734 -0.0023614 + Max gradient component = 1.859E-02 + RMS gradient = 7.420E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4913044309 0.1737335278 -0.5545267918 + 2 C 0.6836506530 0.3622284062 0.7448754623 + 3 C -0.6836444744 -0.3621974222 0.7448828751 + 4 C -1.4912986953 -0.1737283013 -0.5545228402 + 5 H 2.4523507015 0.6730126813 -0.4740887648 + 6 H 0.9667260953 0.5912637973 -1.4075533541 + 7 H 1.6718435550 -0.8796855694 -0.7476578927 + 8 H 0.5188783134 1.4377336591 0.7832509762 + 9 H 1.2119370703 0.0851723025 1.6554640267 + 10 H -1.2119305817 -0.0851232685 1.6554661272 + 11 H -0.5188721209 -1.4377019138 0.7832796527 + 12 H -1.6718378871 0.8796869676 -0.7476747593 + 13 H -2.4523449390 -0.6730058592 -0.4740745882 + 14 H -0.9667206507 -0.5912754779 -1.4075413055 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459458864 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.484 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927495 0.045023 0.060226 0.067485 0.078180 0.078481 + 0.082848 0.082917 0.083679 0.084053 0.105217 0.105219 + 0.133245 0.146273 0.160000 0.173859 0.219900 0.233609 + 0.279970 0.283797 0.284477 0.349595 0.349685 0.349766 + 0.350402 0.352690 0.352781 0.352821 0.352827 0.353998 + 0.354627 1.089415 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00066615 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00417198 + Step Taken. Stepsize is 0.167890 + + Maximum Tolerance Cnvgd? + Gradient 0.029863 0.000300 NO + Displacement 0.130004 0.001200 NO + Energy change 0.005722 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226247 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30481957 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543012 + C ( 3) 2.608847 1.550874 + C ( 4) 3.047618 2.608847 1.543012 + H ( 5) 1.086085 2.170819 3.534520 4.077951 + H ( 6) 1.083638 2.172646 2.885403 2.758923 1.756023 + H ( 7) 1.086720 2.193312 2.875349 3.296479 1.757485 1.759625 + H ( 8) 2.106530 1.090096 2.149860 2.921760 2.454968 2.403922 + H ( 9) 2.203216 1.087434 2.166532 3.522729 2.499208 3.086491 + H ( 10) 3.522729 2.166532 1.087434 2.203216 4.323115 3.821358 + H ( 11) 2.921760 2.149860 1.090096 2.106530 3.864820 3.362107 + H ( 12) 3.296479 2.875349 2.193312 1.086720 4.191116 2.776827 + H ( 13) 4.077951 3.534520 2.170819 1.086085 5.127640 3.814698 + H ( 14) 2.758923 2.885403 2.172646 1.083638 3.814698 2.331762 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035581 + H ( 9) 2.618327 1.749889 + H ( 10) 3.883231 2.440447 2.484439 + H ( 11) 2.777663 3.032053 2.440447 1.749889 + H ( 12) 3.823067 2.777663 3.883231 2.618327 3.035581 + H ( 13) 4.191116 3.864820 4.323115 2.499208 2.454968 1.757485 + H ( 14) 2.776827 3.362107 3.821358 3.086491 2.403922 1.759625 + H ( 13) + H ( 14) 1.756023 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000154 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3363857417 1.82e-01 + 2 -155.4370291091 1.09e-02 + 3 -155.4603200886 2.83e-03 + 4 -155.4618115764 3.44e-04 + 5 -155.4618325113 1.85e-05 + 6 -155.4618325860 2.33e-06 + 7 -155.4618325870 4.43e-07 + 8 -155.4618325871 7.19e-08 + 9 -155.4618325871 8.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4618325871 + Total energy in the final basis set = -155.4618325871 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0316 -11.0316 -1.0266 -0.9373 -0.8435 -0.7438 + -0.5970 -0.5880 -0.5456 -0.5036 -0.5025 -0.4736 -0.4298 -0.4226 + -0.4165 + -- Virtual -- + 0.6042 0.6280 0.6350 0.6731 0.6841 0.7212 0.7366 0.7565 + 0.7847 0.7885 0.8024 0.8182 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179182 + 2 C -0.095319 + 3 C -0.095319 + 4 C -0.179182 + 5 H 0.057908 + 6 H 0.059638 + 7 H 0.054558 + 8 H 0.048468 + 9 H 0.053929 + 10 H 0.053929 + 11 H 0.048468 + 12 H 0.054558 + 13 H 0.057908 + 14 H 0.059638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0144 + Tot 0.0144 + Quadrupole Moments (Debye-Ang) + XX -26.9958 XY -0.0057 YY -26.6506 + XZ 0.0000 YZ -0.0000 ZZ -26.8464 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6463 XYZ -0.0205 + YYZ -1.8955 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9106 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.4367 XXXY -18.8949 XXYY -58.2511 + XYYY -23.3422 YYYY -62.2047 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.7365 XYZZ -8.1761 YYZZ -32.1427 + XZZZ 0.0002 YZZZ -0.0003 ZZZZ -125.6705 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040625 0.0117974 -0.0117974 0.0040625 0.0002057 -0.0000960 + 2 0.0093303 -0.0202468 0.0202470 -0.0093304 -0.0001778 -0.0004434 + 3 -0.0047720 0.0078495 0.0078492 -0.0047718 -0.0004018 0.0005107 + 7 8 9 10 11 12 + 1 0.0003781 0.0002531 -0.0031668 0.0031668 -0.0002531 -0.0003781 + 2 -0.0000872 0.0003080 0.0032992 -0.0032992 -0.0003082 0.0000872 + 3 -0.0000573 -0.0060854 0.0029562 0.0029562 -0.0060854 -0.0000573 + 13 14 + 1 -0.0002057 0.0000960 + 2 0.0001778 0.0004434 + 3 -0.0004018 0.0005107 + Max gradient component = 2.025E-02 + RMS gradient = 6.190E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5136444132 0.1757391990 -0.5538512067 + 2 C 0.6897502886 0.3543472075 0.7385042935 + 3 C -0.6897441120 -0.3543163498 0.7385115525 + 4 C -1.5136386779 -0.1757339583 -0.5538472072 + 5 H 2.4734986831 0.6745336064 -0.4565601368 + 6 H 0.9921385640 0.6123215016 -1.3974732956 + 7 H 1.7010075026 -0.8720908459 -0.7727285869 + 8 H 0.5113488189 1.4272026533 0.8124255096 + 9 H 1.2406558449 0.0623954110 1.6294471522 + 10 H -1.2406493650 -0.0623468930 1.6294488115 + 11 H -0.5113426170 -1.4271703298 0.8124539743 + 12 H -1.7010018430 0.8720917483 -0.7727452935 + 13 H -2.4734929137 -0.6745264376 -0.4565459235 + 14 H -0.9921331161 -0.6123329833 -1.3974608198 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461832587 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.002 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913627 0.034773 0.045055 0.067485 0.078180 0.078305 + 0.082848 0.082861 0.083679 0.084212 0.105147 0.105219 + 0.133245 0.134083 0.159811 0.160000 0.179595 0.219900 + 0.253120 0.281371 0.283797 0.305573 0.349595 0.349648 + 0.349766 0.350730 0.352690 0.352807 0.352821 0.352901 + 0.353998 0.363203 1.115734 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000034 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00236547 + Step Taken. Stepsize is 0.248179 + + Maximum Tolerance Cnvgd? + Gradient 0.007337 0.000300 NO + Displacement 0.170219 0.001200 NO + Energy change -0.002374 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41489074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540057 + C ( 3) 2.603859 1.547996 + C ( 4) 3.041661 2.603859 1.540057 + H ( 5) 1.085946 2.162687 3.525500 4.075470 + H ( 6) 1.084786 2.173999 2.895913 2.772508 1.756354 + H ( 7) 1.086384 2.189816 2.860769 3.273186 1.759778 1.760715 + H ( 8) 2.134404 1.090528 2.150031 2.944591 2.476927 2.443705 + H ( 9) 2.172187 1.087526 2.168373 3.517823 2.455889 3.067579 + H ( 10) 3.517823 2.168373 1.087526 2.172187 4.315881 3.814971 + H ( 11) 2.944591 2.150031 1.090528 2.134404 3.871430 3.412597 + H ( 12) 3.273186 2.860769 2.189816 1.086384 4.175873 2.762485 + H ( 13) 4.075470 3.525500 2.162687 1.085946 5.125893 3.833593 + H ( 14) 2.772508 2.895913 2.173999 1.084786 3.833593 2.373574 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055786 + H ( 9) 2.580706 1.745987 + H ( 10) 3.879932 2.410569 2.528451 + H ( 11) 2.798790 3.026923 2.410569 1.745987 + H ( 12) 3.784866 2.798790 3.879932 2.580706 3.055786 + H ( 13) 4.175873 3.871430 4.315881 2.455889 2.476927 1.759778 + H ( 14) 2.762485 3.412597 3.814971 3.067579 2.443705 1.760715 + H ( 13) + H ( 14) 1.756354 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452634089 1.82e-01 + 2 -155.4386054946 1.09e-02 + 3 -155.4618594005 2.83e-03 + 4 -155.4633447137 3.50e-04 + 5 -155.4633663423 1.82e-05 + 6 -155.4633664142 2.25e-06 + 7 -155.4633664152 3.99e-07 + 8 -155.4633664152 6.02e-08 + 9 -155.4633664152 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4633664152 + Total energy in the final basis set = -155.4633664152 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0315 -11.0315 -1.0273 -0.9380 -0.8432 -0.7433 + -0.5990 -0.5877 -0.5448 -0.5037 -0.5007 -0.4761 -0.4267 -0.4253 + -0.4176 + -- Virtual -- + 0.6074 0.6240 0.6375 0.6800 0.6819 0.7223 0.7356 0.7548 + 0.7851 0.7886 0.8065 0.8098 0.8296 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179152 + 2 C -0.095116 + 3 C -0.095116 + 4 C -0.179152 + 5 H 0.057812 + 6 H 0.058794 + 7 H 0.055541 + 8 H 0.049039 + 9 H 0.053080 + 10 H 0.053080 + 11 H 0.049039 + 12 H 0.055541 + 13 H 0.057812 + 14 H 0.058794 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0239 + Tot 0.0239 + Quadrupole Moments (Debye-Ang) + XX -26.9545 XY -0.0617 YY -26.6089 + XZ 0.0000 YZ -0.0000 ZZ -26.9284 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4656 XYZ 0.0056 + YYZ -1.7048 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9092 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.3829 XXXY -19.5109 XXYY -58.2384 + XYYY -23.8128 YYYY -62.5247 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.6110 XYZZ -8.4001 YYZZ -31.8587 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.0554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0021107 0.0070282 -0.0070282 0.0021107 -0.0002866 -0.0006257 + 2 0.0031273 -0.0150521 0.0150521 -0.0031273 0.0003442 0.0002387 + 3 -0.0009439 0.0016768 0.0016765 -0.0009439 0.0004066 0.0002553 + 7 8 9 10 11 12 + 1 0.0003848 -0.0013575 -0.0000157 0.0000157 0.0013575 -0.0003848 + 2 0.0000120 0.0007392 0.0026825 -0.0026825 -0.0007392 -0.0000120 + 3 -0.0005889 -0.0012758 0.0004701 0.0004701 -0.0012758 -0.0005889 + 13 14 + 1 0.0002866 0.0006257 + 2 -0.0003442 -0.0002387 + 3 0.0004066 0.0002553 + Max gradient component = 1.505E-02 + RMS gradient = 3.822E-03 + Gradient time: CPU 1.74 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5096528824 0.1840735372 -0.5573101785 + 2 C 0.6864174521 0.3576578500 0.7326224069 + 3 C -0.6864112779 -0.3576271086 0.7326297303 + 4 C -1.5096471482 -0.1840683647 -0.5573060147 + 5 H 2.4733569670 0.6717291870 -0.4444170649 + 6 H 1.0001809369 0.6388268148 -1.4001615960 + 7 H 1.6840313695 -0.8633360129 -0.7869947887 + 8 H 0.5075938502 1.4258207009 0.8603013739 + 9 H 1.2637594050 0.0344762405 1.5957234290 + 10 H -1.2637529365 -0.0344283905 1.5957245428 + 11 H -0.5075876331 -1.4257874288 0.8603298088 + 12 H -1.6840257137 0.8633366322 -0.7870113273 + 13 H -2.4733511936 -0.6717217777 -0.4444029068 + 14 H -1.0001754895 -0.6388383498 -1.4001485913 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463366415 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.001 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880664 0.021076 0.045000 0.045059 0.067485 0.078180 + 0.078653 0.082848 0.082984 0.083679 0.084419 0.105219 + 0.105256 0.133245 0.143049 0.159990 0.160000 0.163132 + 0.190739 0.260829 0.281976 0.283797 0.306636 0.349595 + 0.349766 0.349805 0.352066 0.352690 0.352821 0.352837 + 0.353470 0.353998 0.362798 1.173256 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001083 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00076151 + Step Taken. Stepsize is 0.172132 + + Maximum Tolerance Cnvgd? + Gradient 0.005277 0.000300 NO + Displacement 0.096594 0.001200 NO + Energy change -0.001534 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.161516 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22208830 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542718 + C ( 3) 2.609243 1.550872 + C ( 4) 3.049198 2.609243 1.542718 + H ( 5) 1.086064 2.169395 3.532824 4.089717 + H ( 6) 1.084285 2.181724 2.917461 2.801202 1.754273 + H ( 7) 1.086098 2.185298 2.847917 3.256600 1.758642 1.759887 + H ( 8) 2.148294 1.089233 2.162101 2.975907 2.496757 2.470234 + H ( 9) 2.161268 1.088196 2.161484 3.513888 2.448768 3.064349 + H ( 10) 3.513888 2.161484 1.088196 2.161268 4.315270 3.817315 + H ( 11) 2.975907 2.162101 1.089233 2.148294 3.893705 3.463054 + H ( 12) 3.256600 2.847917 2.185298 1.086098 4.172573 2.760795 + H ( 13) 4.089717 3.532824 2.169395 1.086064 5.143686 3.866550 + H ( 14) 2.801202 2.917461 2.181724 1.084285 3.866550 2.429102 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061188 + H ( 9) 2.556709 1.746655 + H ( 10) 3.869651 2.391332 2.536382 + H ( 11) 2.819291 3.035538 2.391332 1.746655 + H ( 12) 3.748718 2.819291 3.869651 2.556709 3.061188 + H ( 13) 4.172573 3.893705 4.315270 2.448768 2.496757 1.758642 + H ( 14) 2.760795 3.463054 3.817315 3.064349 2.470234 1.759887 + H ( 13) + H ( 14) 1.754273 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000152 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353625930 1.82e-01 + 2 -155.4390238694 1.09e-02 + 3 -155.4622679566 2.83e-03 + 4 -155.4637569395 3.50e-04 + 5 -155.4637786076 1.84e-05 + 6 -155.4637786805 2.39e-06 + 7 -155.4637786816 4.06e-07 + 8 -155.4637786816 6.06e-08 + 9 -155.4637786816 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637786816 + Total energy in the final basis set = -155.4637786816 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0384 -11.0313 -11.0313 -1.0261 -0.9376 -0.8433 -0.7435 + -0.5999 -0.5854 -0.5445 -0.5038 -0.4997 -0.4772 -0.4257 -0.4249 + -0.4189 + -- Virtual -- + 0.6105 0.6211 0.6333 0.6814 0.6835 0.7226 0.7358 0.7515 + 0.7837 0.7881 0.8031 0.8074 0.8350 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179349 + 2 C -0.095011 + 3 C -0.095011 + 4 C -0.179349 + 5 H 0.057607 + 6 H 0.058392 + 7 H 0.055742 + 8 H 0.050041 + 9 H 0.052577 + 10 H 0.052577 + 11 H 0.050041 + 12 H 0.055742 + 13 H 0.057607 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9440 XY -0.0743 YY -26.5784 + XZ 0.0000 YZ -0.0000 ZZ -26.9456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4679 XYZ -0.0211 + YYZ -1.5831 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -286.7867 XXXY -20.5446 XXYY -58.5730 + XYYY -24.7475 YYYY -63.1797 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.8382 XYZZ -8.7386 YYZZ -31.8196 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.6442 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007019 0.0028665 -0.0028665 0.0007019 0.0000119 0.0004369 + 2 0.0022947 -0.0065034 0.0065034 -0.0022948 0.0001568 0.0000219 + 3 -0.0015151 0.0015932 0.0015930 -0.0015151 -0.0003829 0.0004300 + 7 8 9 10 11 12 + 1 0.0001950 -0.0001958 0.0004688 -0.0004688 0.0001958 -0.0001950 + 2 0.0001236 0.0001119 0.0008444 -0.0008444 -0.0001119 -0.0001236 + 3 -0.0001612 0.0001886 -0.0001524 -0.0001524 0.0001886 -0.0001612 + 13 14 + 1 -0.0000119 -0.0004369 + 2 -0.0001568 -0.0000218 + 3 -0.0003829 0.0004300 + Max gradient component = 6.503E-03 + RMS gradient = 1.729E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5116636988 0.1982035043 -0.5604017487 + 2 C 0.6845855313 0.3642243241 0.7312472608 + 3 C -0.6845793575 -0.3641936101 0.7312547137 + 4 C -1.5116579656 -0.1981983934 -0.5603973045 + 5 H 2.4833710741 0.6687773848 -0.4425886526 + 6 H 1.0160162417 0.6654645249 -1.4040104949 + 7 H 1.6703542548 -0.8503808758 -0.7947016518 + 8 H 0.5141229536 1.4280585427 0.8913344594 + 9 H 1.2681509251 0.0104829766 1.5788840533 + 10 H -1.2681444621 -0.0104354606 1.5788846932 + 11 H -0.5141167254 -1.4280246553 0.8913629416 + 12 H -1.6703486017 0.8503813423 -0.7947179386 + 13 H -2.4833653002 -0.6687699390 -0.4425745497 + 14 H -1.0160107963 -0.6654761360 -1.4039969576 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463778682 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860613 0.018803 0.045060 0.067485 0.078180 0.078720 + 0.082848 0.082941 0.083679 0.084117 0.105219 0.105609 + 0.133245 0.141708 0.160000 0.160000 0.160071 0.164468 + 0.193418 0.219900 0.253038 0.281494 0.283797 0.320888 + 0.349595 0.349766 0.349803 0.351412 0.352690 0.352821 + 0.352835 0.353998 0.354061 0.365691 1.202896 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000517 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008101 + Step Taken. Stepsize is 0.038169 + + Maximum Tolerance Cnvgd? + Gradient 0.003713 0.000300 NO + Displacement 0.016283 0.001200 NO + Energy change -0.000412 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.062329 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42400917 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541107 + C ( 3) 2.601620 1.548859 + C ( 4) 3.032233 2.601620 1.541107 + H ( 5) 1.086031 2.167033 3.525733 4.074283 + H ( 6) 1.084917 2.180753 2.911110 2.783255 1.756856 + H ( 7) 1.086239 2.182355 2.834869 3.234432 1.759026 1.760512 + H ( 8) 2.149922 1.088932 2.162946 2.973041 2.498888 2.472959 + H ( 9) 2.159950 1.088385 2.156131 3.504720 2.447249 3.064116 + H ( 10) 3.504720 2.156131 1.088385 2.159950 4.306983 3.806808 + H ( 11) 2.973041 2.162946 1.088932 2.149922 3.888891 3.462291 + H ( 12) 3.234432 2.834869 2.182355 1.086239 4.152193 2.735741 + H ( 13) 4.074283 3.525733 2.167033 1.086031 5.129329 3.848814 + H ( 14) 2.783255 2.911110 2.180753 1.084917 3.848814 2.411569 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061099 + H ( 9) 2.551729 1.748509 + H ( 10) 3.857726 2.384255 2.532648 + H ( 11) 2.810779 3.036554 2.384255 1.748509 + H ( 12) 3.724275 2.810779 3.857726 2.551729 3.061099 + H ( 13) 4.152193 3.888891 4.306983 2.447249 2.498888 1.759026 + H ( 14) 2.735741 3.462291 3.806808 3.064116 2.472959 1.760512 + H ( 13) + H ( 14) 1.756856 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419996550 1.82e-01 + 2 -155.4391112738 1.09e-02 + 3 -155.4623027085 2.83e-03 + 4 -155.4637866383 3.48e-04 + 5 -155.4638080366 1.82e-05 + 6 -155.4638081082 2.26e-06 + 7 -155.4638081091 4.00e-07 + 8 -155.4638081092 6.07e-08 + 9 -155.4638081092 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4638081092 + Total energy in the final basis set = -155.4638081092 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0312 -11.0311 -1.0271 -0.9374 -0.8434 -0.7430 + -0.6006 -0.5859 -0.5445 -0.5034 -0.5002 -0.4773 -0.4258 -0.4247 + -0.4187 + -- Virtual -- + 0.6126 0.6224 0.6326 0.6815 0.6831 0.7244 0.7348 0.7512 + 0.7831 0.7890 0.8034 0.8069 0.8371 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179155 + 2 C -0.095074 + 3 C -0.095074 + 4 C -0.179155 + 5 H 0.057490 + 6 H 0.058346 + 7 H 0.055695 + 8 H 0.050296 + 9 H 0.052402 + 10 H 0.052402 + 11 H 0.050296 + 12 H 0.055695 + 13 H 0.057490 + 14 H 0.058346 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9713 XY -0.0878 YY -26.5681 + XZ 0.0000 YZ -0.0000 ZZ -26.9561 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4509 XYZ -0.0259 + YYZ -1.5583 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.1487 XXXY -20.5506 XXYY -58.1938 + XYYY -24.7068 YYYY -63.2953 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.4865 XYZZ -8.7534 YYZZ -31.8501 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.9022 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014132 0.0017781 -0.0017781 0.0014132 -0.0000321 -0.0002430 + 2 0.0019389 -0.0044035 0.0044035 -0.0019389 0.0000604 0.0000955 + 3 -0.0008364 0.0005364 0.0005363 -0.0008363 0.0001626 -0.0000361 + 7 8 9 10 11 12 + 1 0.0000821 -0.0000786 0.0000654 -0.0000654 0.0000786 -0.0000821 + 2 -0.0000786 0.0000429 -0.0000336 0.0000336 -0.0000429 0.0000786 + 3 -0.0000689 0.0002810 -0.0000387 -0.0000387 0.0002810 -0.0000689 + 13 14 + 1 0.0000321 0.0002430 + 2 -0.0000604 -0.0000955 + 3 0.0001626 -0.0000361 + Max gradient component = 4.404E-03 + RMS gradient = 1.185E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5029633081 0.1992983325 -0.5615524053 + 2 C 0.6821912170 0.3665674280 0.7320336219 + 3 C -0.6821850430 -0.3665366984 0.7320411204 + 4 C -1.5029575752 -0.1992932445 -0.5615479423 + 5 H 2.4766770967 0.6660280697 -0.4453251662 + 6 H 1.0042629617 0.6673605087 -1.4037281360 + 7 H 1.6566510071 -0.8503371086 -0.7951347396 + 8 H 0.5118797653 1.4294042699 0.8967884656 + 9 H 1.2663126503 0.0060767781 1.5766815972 + 10 H -1.2663061883 -0.0060293059 1.5766821489 + 11 H -0.5118735352 -1.4293702743 0.8968169736 + 12 H -1.6566453541 0.8503375663 -0.7951510300 + 13 H -2.4766713241 -0.6660206781 -0.4453111197 + 14 H -1.0042575156 -0.6673721140 -1.4037145648 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463808109 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020432 0.045073 0.075939 0.082433 0.083634 0.105834 + 0.139854 0.160042 0.164823 0.194940 0.246738 0.282883 + 0.343921 0.349735 0.351066 0.352851 0.354098 0.428820 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000820 + Step Taken. Stepsize is 0.008375 + + Maximum Tolerance Cnvgd? + Gradient 0.000946 0.000300 NO + Displacement 0.004521 0.001200 NO + Energy change -0.000029 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014896 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36623221 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541513 + C ( 3) 2.603893 1.550111 + C ( 4) 3.036392 2.603893 1.541513 + H ( 5) 1.086005 2.168006 3.528195 4.078523 + H ( 6) 1.084766 2.181752 2.913970 2.788619 1.756377 + H ( 7) 1.086131 2.181962 2.836396 3.237949 1.758813 1.760089 + H ( 8) 2.148880 1.088849 2.163979 2.974581 2.498651 2.472491 + H ( 9) 2.160745 1.088351 2.156944 3.506506 2.448666 3.065106 + H ( 10) 3.506506 2.156944 1.088351 2.160745 4.308905 3.809909 + H ( 11) 2.974581 2.163979 1.088849 2.148880 3.890824 3.463720 + H ( 12) 3.237949 2.836396 2.181962 1.086131 4.156096 2.741141 + H ( 13) 4.078523 3.528195 2.168006 1.086005 5.133579 3.854202 + H ( 14) 2.788619 2.913970 2.181752 1.084766 3.854202 2.417347 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059791 + H ( 9) 2.551988 1.748715 + H ( 10) 3.858661 2.385976 2.532129 + H ( 11) 2.811596 3.037687 2.385976 1.748715 + H ( 12) 3.727089 2.811596 3.858661 2.551988 3.059791 + H ( 13) 4.156096 3.890824 4.308905 2.448666 2.498651 1.758813 + H ( 14) 2.741141 3.463720 3.809909 3.065106 2.472491 1.760089 + H ( 13) + H ( 14) 1.756377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397269661 1.82e-01 + 2 -155.4391076808 1.09e-02 + 3 -155.4623055513 2.83e-03 + 4 -155.4637907380 3.48e-04 + 5 -155.4638120888 1.82e-05 + 6 -155.4638121608 2.28e-06 + 7 -155.4638121617 4.04e-07 + 8 -155.4638121618 6.13e-08 + 9 -155.4638121618 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638121618 + Total energy in the final basis set = -155.4638121618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5446 -0.5036 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6224 0.6322 0.6812 0.6835 0.7243 0.7352 0.7511 + 0.7831 0.7888 0.8031 0.8067 0.8368 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179245 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179245 + 5 H 0.057524 + 6 H 0.058370 + 7 H 0.055670 + 8 H 0.050271 + 9 H 0.052457 + 10 H 0.052457 + 11 H 0.050271 + 12 H 0.055670 + 13 H 0.057524 + 14 H 0.058370 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9671 XY -0.0826 YY -26.5704 + XZ 0.0000 YZ -0.0000 ZZ -26.9520 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4567 XYZ -0.0306 + YYZ -1.5640 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9143 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.7444 XXXY -20.6084 XXYY -58.2997 + XYYY -24.7800 YYYY -63.3208 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5747 XYZZ -8.7703 YYZZ -31.8592 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8481 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012715 0.0024100 -0.0024100 0.0012715 -0.0000202 -0.0000108 + 2 0.0023839 -0.0043799 0.0043799 -0.0023839 0.0000286 0.0000005 + 3 -0.0010883 0.0010437 0.0010436 -0.0010882 0.0000038 -0.0000219 + 7 8 9 10 11 12 + 1 -0.0000025 0.0000539 0.0000100 -0.0000100 -0.0000539 0.0000025 + 2 0.0000173 -0.0000029 -0.0000057 0.0000057 0.0000029 -0.0000173 + 3 0.0000337 0.0000382 -0.0000092 -0.0000092 0.0000382 0.0000337 + 13 14 + 1 0.0000202 0.0000108 + 2 -0.0000286 -0.0000005 + 3 0.0000039 -0.0000219 + Max gradient component = 4.380E-03 + RMS gradient = 1.283E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5049736861 0.1999577595 -0.5612960973 + 2 C 0.6828686856 0.3666285752 0.7320043640 + 3 C -0.6828625116 -0.3665978461 0.7320118639 + 4 C -1.5049679532 -0.1999526663 -0.5612916207 + 5 H 2.4787804782 0.6663898660 -0.4448963340 + 6 H 1.0076266171 0.6675166942 -1.4043573798 + 7 H 1.6585491838 -0.8497186719 -0.7942666794 + 8 H 0.5127997749 1.4296763054 0.8950929801 + 9 H 1.2660504153 0.0066647773 1.5774823555 + 10 H -1.2660439529 -0.0066172891 1.5774829187 + 11 H -0.5127935452 -1.4296423439 0.8951214940 + 12 H -1.6585435306 0.8497191468 -0.7942829574 + 13 H -2.4787747053 -0.6663824657 -0.4448822800 + 14 H -1.0076211716 -0.6675283118 -1.4043438041 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812162 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019560 0.044041 0.074649 0.082419 0.083682 0.106133 + 0.139868 0.160000 0.160001 0.163974 0.202231 0.246273 + 0.287159 0.346443 0.350114 0.350967 0.352872 0.356135 + 0.443177 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000026 + Step Taken. Stepsize is 0.002143 + + Maximum Tolerance Cnvgd? + Gradient 0.000127 0.000300 YES + Displacement 0.001577 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002458 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36769312 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395583913 1.82e-01 + 2 -155.4391071430 1.09e-02 + 3 -155.4623056179 2.83e-03 + 4 -155.4637908712 3.48e-04 + 5 -155.4638122256 1.82e-05 + 6 -155.4638122976 2.28e-06 + 7 -155.4638122985 4.04e-07 + 8 -155.4638122986 6.14e-08 + 9 -155.4638122986 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 1.00s + SCF energy in the final basis set = -155.4638122986 + Total energy in the final basis set = -155.4638122986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812299 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017698 0.029727 0.073838 0.082438 0.083645 0.110172 + 0.139866 0.160709 0.172725 0.198966 0.246408 0.339752 + 0.348298 0.350454 0.352326 0.352880 0.428980 0.438591 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000011 + Step Taken. Stepsize is 0.001878 + + Maximum Tolerance Cnvgd? + Gradient 0.000060 0.000300 YES + Displacement 0.001441 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Final energy is -155.463812298585 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088348 +H 1 1.088857 2 106.882068 +C 1 1.541645 2 109.298534 3 117.028861 0 +H 4 1.084724 1 111.152916 2 -172.513633 0 +H 4 1.086013 1 109.999603 2 -52.927713 0 +H 4 1.086163 1 111.101344 2 66.764520 0 +C 1 1.549969 2 108.401561 3 -117.245540 0 +H 8 1.088348 1 108.401561 2 70.060550 0 +H 8 1.088857 1 108.905160 2 -45.880125 0 +C 8 1.541645 1 114.745457 2 -167.469727 0 +H 11 1.084724 8 111.152916 1 65.502430 0 +H 11 1.086013 8 109.999603 1 -174.911650 0 +H 11 1.086163 8 111.101344 1 -55.219417 0 +$end + +PES scan, value: -45.0000 energy: -155.4638122986 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541645 + C ( 3) 2.603748 1.549969 + C ( 4) 3.035995 2.603748 1.541645 + H ( 5) 1.086013 2.168253 3.528153 4.078178 + H ( 6) 1.084724 2.181787 2.913759 2.788056 1.756336 + H ( 7) 1.086163 2.182225 2.836371 3.237621 1.758742 1.760016 + H ( 8) 2.148942 1.088857 2.163712 2.974069 2.499045 2.472299 + H ( 9) 2.161063 1.088348 2.156834 3.506465 2.449123 3.065270 + H ( 10) 3.506465 2.156834 1.088348 2.161063 4.309015 3.809837 + H ( 11) 2.974069 2.163712 1.088857 2.148942 3.890405 3.463163 + H ( 12) 3.237621 2.836371 2.182225 1.086163 4.155806 2.740587 + H ( 13) 4.078178 3.528153 2.168253 1.086013 5.133297 3.853609 + H ( 14) 2.788056 2.913759 2.181787 1.084724 3.853609 2.416675 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059956 + H ( 9) 2.552578 1.748828 + H ( 10) 3.858674 2.385882 2.531827 + H ( 11) 2.811121 3.037463 2.385882 1.748828 + H ( 12) 3.726822 2.811121 3.858674 2.552578 3.059956 + H ( 13) 4.155806 3.890405 4.309015 2.449123 2.499045 1.758742 + H ( 14) 2.740587 3.463163 3.809837 3.065270 2.472299 1.760016 + H ( 13) + H ( 14) 1.756336 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000153 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395584066 1.82e-01 + 2 -155.4391071583 1.09e-02 + 3 -155.4623056332 2.83e-03 + 4 -155.4637908865 3.48e-04 + 5 -155.4638122408 1.82e-05 + 6 -155.4638123129 2.28e-06 + 7 -155.4638123138 4.04e-07 + 8 -155.4638123138 6.14e-08 + 9 -155.4638123139 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4638123139 + Total energy in the final basis set = -155.4638123139 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5035 -0.5002 -0.4771 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6834 0.7242 0.7352 0.7512 + 0.7831 0.7889 0.8031 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179244 + 2 C -0.095041 + 3 C -0.095041 + 4 C -0.179244 + 5 H 0.057515 + 6 H 0.058379 + 7 H 0.055656 + 8 H 0.050270 + 9 H 0.052466 + 10 H 0.052466 + 11 H 0.050270 + 12 H 0.055656 + 13 H 0.057515 + 14 H 0.058379 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9678 XY -0.0834 YY -26.5711 + XZ 0.0000 YZ -0.0000 ZZ -26.9509 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4612 XYZ -0.0311 + YYZ -1.5664 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9171 + Hexadecapole Moments (Debye-Ang^3) + XXXX -284.6797 XXXY -20.5982 XXYY -58.2917 + XYYY -24.7701 YYYY -63.3173 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5658 XYZZ -8.7672 YYZZ -31.8644 + XZZZ 0.0003 YZZZ -0.0003 ZZZZ -126.8704 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012933 0.0023411 -0.0023411 0.0012933 -0.0000062 0.0000066 + 2 0.0024228 -0.0044478 0.0044479 -0.0024228 0.0000148 -0.0000243 + 3 -0.0011671 0.0011523 0.0011522 -0.0011671 -0.0000164 0.0000004 + 7 8 9 10 11 12 + 1 0.0000203 0.0000147 -0.0000128 0.0000128 -0.0000147 -0.0000203 + 2 0.0000000 -0.0000004 -0.0000136 0.0000136 0.0000004 -0.0000000 + 3 0.0000034 0.0000214 0.0000060 0.0000060 0.0000214 0.0000034 + 13 14 + 1 0.0000062 -0.0000066 + 2 -0.0000148 0.0000243 + 3 -0.0000164 0.0000004 + Max gradient component = 4.448E-03 + RMS gradient = 1.300E-03 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5047881510 0.1998477504 -0.5613052178 + 2 C 0.6827864151 0.3666321267 0.7322033822 + 3 C -0.6827802411 -0.3666013937 0.7322108822 + 4 C -1.5047824182 -0.1998426573 -0.5613007433 + 5 H 2.4786946753 0.6661656798 -0.4452151237 + 6 H 1.0073108952 0.6673845135 -1.4042479361 + 7 H 1.6583419910 -0.8498299554 -0.7944322881 + 8 H 0.5124140705 1.4296953719 0.8949300649 + 9 H 1.2658978992 0.0069137771 1.5778303309 + 10 H -1.2658914367 -0.0068662820 1.5778308990 + 11 H -0.5124078409 -1.4296614135 0.8949585789 + 12 H -1.6583363376 0.8498304270 -0.7944485683 + 13 H -2.4786889024 -0.6661582861 -0.4452010740 + 14 H -1.0073054498 -0.6673961290 -1.4042343632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812314 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -45.000 -30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053185 0.067043 0.078050 + 0.078052 0.082743 0.082743 0.083786 0.083786 0.106021 + 0.106021 0.122891 0.133812 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.219977 0.219979 0.276538 + 0.283737 0.283737 0.349450 0.349450 0.350043 0.350043 + 0.352598 0.352598 0.352775 0.352775 0.354295 0.354295 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03660100 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02990002 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253305 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.838519 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.91665308 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.600902 1.550014 + C ( 4) 2.925560 2.600902 1.541560 + H ( 5) 1.086014 2.168143 3.527427 3.986227 + H ( 6) 1.084743 2.181679 2.889051 2.684147 1.756393 + H ( 7) 1.086160 2.182123 2.852653 3.055526 1.758769 1.760060 + H ( 8) 2.072254 1.088856 2.164191 3.030424 2.420759 2.373601 + H ( 9) 2.232696 1.088345 2.152574 3.487028 2.529558 3.114378 + H ( 10) 3.487028 2.152574 1.088345 2.232696 4.292989 3.742508 + H ( 11) 3.030424 2.164191 1.088856 2.072254 3.944587 3.507308 + H ( 12) 3.055526 2.852653 2.182123 1.086160 4.007273 2.494258 + H ( 13) 3.986227 3.527427 2.168143 1.086014 5.054177 3.754254 + H ( 14) 2.684147 2.889051 2.181679 1.084743 3.754254 2.420595 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002197 + H ( 9) 2.644113 1.750912 + H ( 10) 3.878126 2.382031 2.521635 + H ( 11) 2.904603 3.038547 2.382031 1.750912 + H ( 12) 3.468420 2.904603 3.878126 2.644113 3.002197 + H ( 13) 4.007273 3.944587 4.292989 2.529558 2.420759 1.758769 + H ( 14) 2.494258 3.507308 3.742508 3.114378 2.373601 1.760060 + H ( 13) + H ( 14) 1.756393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452771106 1.82e-01 + 2 -155.4321141389 1.09e-02 + 3 -155.4553151610 2.83e-03 + 4 -155.4568025403 3.43e-04 + 5 -155.4568233216 1.87e-05 + 6 -155.4568233997 2.28e-06 + 7 -155.4568234007 5.11e-07 + 8 -155.4568234008 8.91e-08 + 9 -155.4568234008 9.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4568234008 + Total energy in the final basis set = -155.4568234008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0312 -1.0278 -0.9361 -0.8455 -0.7411 + -0.6014 -0.5861 -0.5450 -0.5069 -0.4996 -0.4756 -0.4307 -0.4187 + -0.4135 + -- Virtual -- + 0.6057 0.6253 0.6305 0.6626 0.6951 0.7243 0.7297 0.7523 + 0.7816 0.7946 0.8041 0.8161 0.8388 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177892 + 2 C -0.096709 + 3 C -0.096709 + 4 C -0.177892 + 5 H 0.057220 + 6 H 0.060598 + 7 H 0.053422 + 8 H 0.048638 + 9 H 0.054723 + 10 H 0.054723 + 11 H 0.048638 + 12 H 0.053422 + 13 H 0.057220 + 14 H 0.060598 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0202 + Tot 0.0202 + Quadrupole Moments (Debye-Ang) + XX -27.0916 XY 0.0359 YY -26.5828 + XZ -0.0000 YZ -0.0000 ZZ -26.8432 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7077 XYZ -0.0844 + YYZ -2.0179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.2477 XXXY -22.2776 XXYY -55.9367 + XYYY -26.0871 YYYY -62.7080 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.1348 XYZZ -9.7019 YYZZ -32.7159 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.9809 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0100866 0.0112842 -0.0112842 0.0100866 -0.0001811 0.0006704 + 2 0.0168202 -0.0233985 0.0233987 -0.0168203 0.0000444 -0.0002260 + 3 -0.0049126 0.0084780 0.0084776 -0.0049123 -0.0000035 -0.0022293 + 7 8 9 10 11 12 + 1 -0.0015564 0.0048030 -0.0072056 0.0072056 -0.0048030 0.0015564 + 2 -0.0003626 0.0007019 0.0020370 -0.0020369 -0.0007022 0.0003627 + 3 0.0020216 -0.0105138 0.0071597 0.0071598 -0.0105138 0.0020216 + 13 14 + 1 0.0001811 -0.0006704 + 2 -0.0000444 0.0002259 + 3 -0.0000035 -0.0022293 + Max gradient component = 2.340E-02 + RMS gradient = 8.191E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4423488468 0.2436480624 -0.5803929687 + 2 C 0.7069828041 0.3175301448 0.7724504894 + 3 C -0.7069766163 -0.3174986140 0.7724570243 + 4 C -1.4423431204 -0.2436433479 -0.5803876473 + 5 H 2.4364860255 0.6706190505 -0.4865144408 + 6 H 0.9100393884 0.7979005907 -1.3459767943 + 7 H 1.5463648819 -0.7850160523 -0.9132213279 + 8 H 0.6125941340 1.3903140666 0.9331797791 + 9 H 1.2579364241 -0.0852116135 1.6202378849 + 10 H -1.2579299472 0.0852599490 1.6202366244 + 11 H -0.6125878915 -1.3902793496 0.9332075465 + 12 H -1.5463592691 0.7850141693 -0.9132363612 + 13 H -2.4364802669 -0.6706124754 -0.4865003170 + 14 H -0.9100339227 -0.7979110514 -1.3459606678 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456823401 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.487 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929291 0.045000 0.059485 0.078052 0.078527 0.082743 + 0.082773 0.083786 0.084121 0.106021 0.106022 0.133812 + 0.147406 0.160000 0.175765 0.219979 0.236650 0.278836 + 0.283737 0.285138 0.349450 0.349666 0.350043 0.350579 + 0.352598 0.352650 0.352775 0.352784 0.354295 0.354744 + 1.088281 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00424040 + Step Taken. Stepsize is 0.164509 + + Maximum Tolerance Cnvgd? + Gradient 0.029546 0.000300 NO + Displacement 0.121449 0.001200 NO + Energy change 0.006989 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.242397 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37811675 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543407 + C ( 3) 2.622208 1.554691 + C ( 4) 2.978916 2.622208 1.543407 + H ( 5) 1.086155 2.169016 3.543661 4.037819 + H ( 6) 1.083687 2.171732 2.899976 2.739455 1.756641 + H ( 7) 1.086562 2.196984 2.895399 3.118492 1.756466 1.759908 + H ( 8) 2.097238 1.090076 2.149276 3.050608 2.445256 2.387615 + H ( 9) 2.206853 1.087222 2.170804 3.508614 2.495702 3.087122 + H ( 10) 3.508614 2.170804 1.087222 2.206853 4.310857 3.744090 + H ( 11) 3.050608 2.149276 1.090076 2.097238 3.954859 3.530713 + H ( 12) 3.118492 2.895399 2.196984 1.086562 4.073229 2.556065 + H ( 13) 4.037819 3.543661 2.169016 1.086155 5.103206 3.813607 + H ( 14) 2.739455 2.899976 2.171732 1.083687 3.813607 2.489797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030482 + H ( 9) 2.632075 1.747820 + H ( 10) 3.922523 2.362311 2.576251 + H ( 11) 2.958622 3.007311 2.362311 1.747820 + H ( 12) 3.525179 2.958622 3.922523 2.632075 3.030482 + H ( 13) 4.073229 3.954859 4.310857 2.495702 2.445256 1.756466 + H ( 14) 2.556065 3.530713 3.744090 3.087122 2.387615 1.759908 + H ( 13) + H ( 14) 1.756641 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000169 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3316765474 1.82e-01 + 2 -155.4343784555 1.09e-02 + 3 -155.4576739326 2.84e-03 + 4 -155.4591694653 3.47e-04 + 5 -155.4591908317 1.86e-05 + 6 -155.4591909075 2.30e-06 + 7 -155.4591909084 4.56e-07 + 8 -155.4591909085 7.42e-08 + 9 -155.4591909085 8.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4591909085 + Total energy in the final basis set = -155.4591909085 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0317 -1.0256 -0.9371 -0.8451 -0.7413 + -0.6014 -0.5852 -0.5434 -0.5025 -0.5017 -0.4779 -0.4289 -0.4222 + -0.4136 + -- Virtual -- + 0.6033 0.6229 0.6295 0.6737 0.6886 0.7191 0.7311 0.7545 + 0.7813 0.7918 0.8040 0.8134 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178367 + 2 C -0.096194 + 3 C -0.096194 + 4 C -0.178367 + 5 H 0.057824 + 6 H 0.059886 + 7 H 0.054387 + 8 H 0.048257 + 9 H 0.054207 + 10 H 0.054207 + 11 H 0.048257 + 12 H 0.054387 + 13 H 0.057824 + 14 H 0.059886 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0186 + Tot 0.0186 + Quadrupole Moments (Debye-Ang) + XX -26.9517 XY -0.0341 YY -26.6002 + XZ 0.0000 YZ -0.0000 ZZ -26.9099 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6417 XYZ -0.0250 + YYZ -1.9179 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9507 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.5628 XXXY -22.6495 XXYY -57.2409 + XYYY -26.4411 YYYY -62.4774 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2341 XYZZ -9.8981 YYZZ -32.2764 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.4753 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0043796 0.0121316 -0.0121316 0.0043796 0.0002433 0.0000865 + 2 0.0114513 -0.0246515 0.0246516 -0.0114514 -0.0003054 -0.0002518 + 3 -0.0038578 0.0064963 0.0064958 -0.0038576 -0.0003670 0.0004949 + 7 8 9 10 11 12 + 1 0.0001759 -0.0001844 -0.0029008 0.0029008 0.0001844 -0.0001759 + 2 -0.0000578 0.0009943 0.0031643 -0.0031642 -0.0009944 0.0000578 + 3 -0.0001280 -0.0062429 0.0036047 0.0036047 -0.0062428 -0.0001280 + 13 14 + 1 -0.0002433 -0.0000865 + 2 0.0003054 0.0002518 + 3 -0.0003670 0.0004949 + Max gradient component = 2.465E-02 + RMS gradient = 7.018E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4689772965 0.2461722953 -0.5793011691 + 2 C 0.7128451177 0.3100510886 0.7646809907 + 3 C -0.7128389326 -0.3100197118 0.7646873793 + 4 C -1.4689715696 -0.2461675592 -0.5792957885 + 5 H 2.4610372873 0.6737901982 -0.4666385181 + 6 H 0.9406789387 0.8154089659 -1.3351103049 + 7 H 1.5837747852 -0.7735566576 -0.9364993445 + 8 H 0.6045251684 1.3768014499 0.9610914406 + 9 H 1.2838342377 -0.1050718410 1.5915395641 + 10 H -1.2838277707 0.1051196076 1.5915379187 + 11 H -0.6045189163 -1.3767661794 0.9611189374 + 12 H -1.5837691802 0.7735543130 -0.9365141378 + 13 H -2.4610315223 -0.6737832290 -0.4666243230 + 14 H -0.9406734692 -0.8154192110 -1.3350938212 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459190909 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.002 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.915604 0.035522 0.045000 0.045010 0.067043 0.078052 + 0.078243 0.082743 0.082750 0.083786 0.084248 0.105923 + 0.106021 0.133519 0.133812 0.159818 0.160000 0.177567 + 0.219979 0.254912 0.280515 0.283737 0.313255 0.349450 + 0.349655 0.350043 0.350977 0.352598 0.352712 0.352775 + 0.352840 0.354295 0.362417 1.114978 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000038 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00238186 + Step Taken. Stepsize is 0.245774 + + Maximum Tolerance Cnvgd? + Gradient 0.007209 0.000300 NO + Displacement 0.158876 0.001200 NO + Energy change -0.002368 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.203889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.50326470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540594 + C ( 3) 2.616693 1.552353 + C ( 4) 2.970300 2.616693 1.540594 + H ( 5) 1.086017 2.161460 3.534877 4.030790 + H ( 6) 1.084819 2.172510 2.905991 2.746292 1.757393 + H ( 7) 1.086320 2.194036 2.882555 3.096362 1.758676 1.760687 + H ( 8) 2.125780 1.090452 2.149494 3.071862 2.466522 2.429188 + H ( 9) 2.175451 1.087136 2.175517 3.500577 2.453544 3.067711 + H ( 10) 3.500577 2.175517 1.087136 2.175451 4.304065 3.729962 + H ( 11) 3.071862 2.149494 1.090452 2.125780 3.961889 3.570451 + H ( 12) 3.096362 2.882555 2.194036 1.086320 4.056737 2.542557 + H ( 13) 4.030790 3.534877 2.161460 1.086017 5.096154 3.821467 + H ( 14) 2.746292 2.905991 2.172510 1.084819 3.821467 2.518386 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051814 + H ( 9) 2.593400 1.743056 + H ( 10) 3.914136 2.342404 2.626934 + H ( 11) 2.984407 2.993614 2.342404 1.743056 + H ( 12) 3.490105 2.984407 3.914136 2.593400 3.051814 + H ( 13) 4.056737 3.961889 4.304065 2.453544 2.466522 1.758676 + H ( 14) 2.542557 3.570451 3.729962 3.067711 2.429188 1.760687 + H ( 13) + H ( 14) 1.757393 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397540635 1.82e-01 + 2 -155.4359813807 1.09e-02 + 3 -155.4592350224 2.84e-03 + 4 -155.4607243476 3.53e-04 + 5 -155.4607464361 1.83e-05 + 6 -155.4607465092 2.26e-06 + 7 -155.4607465101 4.15e-07 + 8 -155.4607465102 6.30e-08 + 9 -155.4607465102 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4607465102 + Total energy in the final basis set = -155.4607465102 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0317 -11.0316 -1.0263 -0.9375 -0.8448 -0.7411 + -0.6028 -0.5856 -0.5421 -0.5016 -0.5014 -0.4797 -0.4269 -0.4242 + -0.4148 + -- Virtual -- + 0.6050 0.6199 0.6318 0.6780 0.6880 0.7219 0.7299 0.7514 + 0.7827 0.7925 0.8010 0.8149 0.8436 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178335 + 2 C -0.096094 + 3 C -0.096094 + 4 C -0.178335 + 5 H 0.057703 + 6 H 0.058982 + 7 H 0.055399 + 8 H 0.048965 + 9 H 0.053379 + 10 H 0.053379 + 11 H 0.048965 + 12 H 0.055399 + 13 H 0.057703 + 14 H 0.058982 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0246 + Tot 0.0246 + Quadrupole Moments (Debye-Ang) + XX -26.9138 XY -0.0882 YY -26.5756 + XZ 0.0000 YZ -0.0000 ZZ -26.9756 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5043 XYZ 0.0230 + YYZ -1.7433 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9759 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.1915 XXXY -23.1528 XXYY -57.1453 + XYYY -26.7754 YYYY -62.8399 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0923 XYZZ -10.0098 YYZZ -31.9956 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -133.8507 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0024794 0.0074714 -0.0074714 0.0024794 -0.0001395 -0.0006792 + 2 0.0045930 -0.0187767 0.0187767 -0.0045930 0.0000792 0.0003989 + 3 -0.0008803 0.0011695 0.0011691 -0.0008802 0.0004892 0.0003899 + 7 8 9 10 11 12 + 1 0.0002144 -0.0017186 0.0001951 -0.0001951 0.0017186 -0.0002144 + 2 0.0000473 0.0009157 0.0030022 -0.0030022 -0.0009157 -0.0000473 + 3 -0.0007919 -0.0012694 0.0008930 0.0008931 -0.0012694 -0.0007919 + 13 14 + 1 0.0001395 0.0006792 + 2 -0.0000792 -0.0003989 + 3 0.0004892 0.0003899 + Max gradient component = 1.878E-02 + RMS gradient = 4.653E-03 + Gradient time: CPU 1.46 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4634430137 0.2530103810 -0.5819675352 + 2 C 0.7100322084 0.3135572416 0.7604689038 + 3 C -0.7100260247 -0.3135259484 0.7604753610 + 4 C -1.4634372878 -0.2530056978 -0.5819620211 + 5 H 2.4578603758 0.6720402306 -0.4595702641 + 6 H 0.9431496591 0.8342858894 -1.3357890972 + 7 H 1.5684792050 -0.7649135473 -0.9465062405 + 8 H 0.6032106697 1.3698984334 1.0091020174 + 9 H 1.3071481880 -0.1286931900 1.5540248195 + 10 H -1.3071417336 0.1287402131 1.5540227138 + 11 H -0.6032044012 -1.3698622115 1.0091293771 + 12 H -1.5684736036 0.7649110045 -0.9465208678 + 13 H -2.4578546081 -0.6720331211 -0.4595561049 + 14 H -0.9431441901 -0.8342961481 -1.3357722384 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460746510 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.001 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.880299 0.020292 0.045000 0.045026 0.067043 0.078052 + 0.078551 0.082770 0.083786 0.084454 0.105966 0.106021 + 0.133812 0.143758 0.159982 0.160000 0.162481 0.197085 + 0.219979 0.261279 0.281035 0.283737 0.314397 0.349450 + 0.349854 0.350043 0.352068 0.352598 0.352775 0.352791 + 0.353710 0.354295 0.362132 1.176781 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001242 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00091155 + Step Taken. Stepsize is 0.191573 + + Maximum Tolerance Cnvgd? + Gradient 0.005661 0.000300 NO + Displacement 0.113934 0.001200 NO + Energy change -0.001556 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175373 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23291513 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543061 + C ( 3) 2.625529 1.556493 + C ( 4) 2.986940 2.625529 1.543061 + H ( 5) 1.086108 2.167288 3.544656 4.051225 + H ( 6) 1.084266 2.181593 2.932043 2.787018 1.754781 + H ( 7) 1.085843 2.188584 2.874363 3.090740 1.757582 1.759691 + H ( 8) 2.140076 1.089191 2.163782 3.108298 2.483253 2.460486 + H ( 9) 2.161555 1.087835 2.169568 3.494786 2.443582 3.063711 + H ( 10) 3.494786 2.169568 1.087835 2.161555 4.302235 3.730513 + H ( 11) 3.108298 2.163782 1.089191 2.140076 3.989732 3.623080 + H ( 12) 3.090740 2.874363 2.188584 1.085843 4.061945 2.558827 + H ( 13) 4.051225 3.544656 2.167288 1.086108 5.118355 3.862515 + H ( 14) 2.787018 2.932043 2.181593 1.084266 3.862515 2.583766 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057189 + H ( 9) 2.563117 1.743508 + H ( 10) 3.901965 2.328342 2.641002 + H ( 11) 3.014623 2.998772 2.328342 1.743508 + H ( 12) 3.464725 3.014623 3.901965 2.563117 3.057189 + H ( 13) 4.061945 3.989732 4.302235 2.443582 2.483253 1.757582 + H ( 14) 2.558827 3.623080 3.730513 3.063711 2.460486 1.759691 + H ( 13) + H ( 14) 1.754781 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3288232911 1.81e-01 + 2 -155.4364750874 1.09e-02 + 3 -155.4597222331 2.84e-03 + 4 -155.4612160185 3.54e-04 + 5 -155.4612381727 1.86e-05 + 6 -155.4612382472 2.47e-06 + 7 -155.4612382483 4.25e-07 + 8 -155.4612382484 6.26e-08 + 9 -155.4612382484 7.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612382484 + Total energy in the final basis set = -155.4612382484 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0381 -11.0314 -11.0314 -1.0248 -0.9375 -0.8446 -0.7415 + -0.6032 -0.5833 -0.5420 -0.5019 -0.5004 -0.4806 -0.4252 -0.4229 + -0.4177 + -- Virtual -- + 0.6084 0.6160 0.6263 0.6789 0.6908 0.7246 0.7305 0.7460 + 0.7818 0.7919 0.7966 0.8150 0.8476 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178662 + 2 C -0.095989 + 3 C -0.095989 + 4 C -0.178662 + 5 H 0.057582 + 6 H 0.058468 + 7 H 0.055747 + 8 H 0.050002 + 9 H 0.052853 + 10 H 0.052853 + 11 H 0.050002 + 12 H 0.055747 + 13 H 0.057582 + 14 H 0.058468 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.8942 XY -0.0918 YY -26.5465 + XZ 0.0000 YZ -0.0000 ZZ -26.9912 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5157 XYZ 0.0117 + YYZ -1.6174 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9947 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.7481 XXXY -24.3659 XXYY -57.6221 + XYYY -27.8759 YYYY -63.7578 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.5004 XYZZ -10.3346 YYZZ -31.9116 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.1568 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0008120 0.0037572 -0.0037572 0.0008120 0.0000686 0.0005332 + 2 0.0036052 -0.0092190 0.0092190 -0.0036053 0.0000439 0.0000673 + 3 -0.0013460 0.0014147 0.0014145 -0.0013459 -0.0003399 0.0004540 + 7 8 9 10 11 12 + 1 0.0000267 -0.0003239 0.0006797 -0.0006797 0.0003239 -0.0000267 + 2 0.0002400 0.0001633 0.0011558 -0.0011558 -0.0001633 -0.0002401 + 3 -0.0002152 0.0000888 -0.0000564 -0.0000564 0.0000888 -0.0002152 + 13 14 + 1 -0.0000686 -0.0005332 + 2 -0.0000439 -0.0000673 + 3 -0.0003399 0.0004540 + Max gradient component = 9.219E-03 + RMS gradient = 2.383E-03 + Gradient time: CPU 1.61 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4690596329 0.2689359307 -0.5837134060 + 2 C 0.7092609537 0.3203603476 0.7583367936 + 3 C -0.7092547707 -0.3203290966 0.7583433853 + 4 C -1.4690539076 -0.2689312820 -0.5837075742 + 5 H 2.4690155603 0.6733283317 -0.4564941900 + 6 H 0.9644270176 0.8595573387 -1.3401165748 + 7 H 1.5621070185 -0.7489410785 -0.9502147977 + 8 H 0.6143890528 1.3677492972 1.0417325598 + 9 H 1.3115107123 -0.1538323879 1.5302318344 + 10 H -1.3115042662 0.1538789393 1.5302292318 + 11 H -0.6143827732 -1.3677124284 1.0417598807 + 12 H -1.5621014182 0.7489384621 -0.9502291104 + 13 H -2.4690097916 -0.6733211612 -0.4564800014 + 14 H -0.9644215500 -0.8595676832 -1.3400992076 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461238248 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.857756 0.017417 0.045208 0.067043 0.078052 0.078925 + 0.082743 0.082781 0.083786 0.084206 0.106021 0.106805 + 0.133812 0.142790 0.160000 0.160000 0.160000 0.160071 + 0.163169 0.201439 0.254931 0.280636 0.283737 0.331603 + 0.349450 0.349816 0.350043 0.351336 0.352598 0.352775 + 0.352795 0.353885 0.354295 0.369772 1.212384 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000753 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012728 + Step Taken. Stepsize is 0.051614 + + Maximum Tolerance Cnvgd? + Gradient 0.004549 0.000300 NO + Displacement 0.033403 0.001200 NO + Energy change -0.000492 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081256 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.47687127 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541703 + C ( 3) 2.616242 1.553724 + C ( 4) 2.964599 2.616242 1.541703 + H ( 5) 1.086082 2.165085 3.536268 4.029944 + H ( 6) 1.084852 2.181051 2.923348 2.762400 1.757209 + H ( 7) 1.086087 2.185985 2.860387 3.064055 1.757897 1.760450 + H ( 8) 2.143348 1.088788 2.164532 3.105501 2.485917 2.466601 + H ( 9) 2.160153 1.088079 2.162948 3.482544 2.443395 3.063822 + H ( 10) 3.482544 2.162948 1.088079 2.160153 4.291789 3.715245 + H ( 11) 3.105501 2.164532 1.088788 2.143348 3.985890 3.620854 + H ( 12) 3.064055 2.860387 2.185985 1.086087 4.035790 2.527492 + H ( 13) 4.029944 3.536268 2.165085 1.086082 5.098140 3.836853 + H ( 14) 2.762400 2.923348 2.181051 1.084852 3.836853 2.558757 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058505 + H ( 9) 2.556259 1.745599 + H ( 10) 3.887806 2.320151 2.638326 + H ( 11) 3.007423 2.998529 2.320151 1.745599 + H ( 12) 3.437558 3.007423 3.887806 2.556259 3.058505 + H ( 13) 4.035790 3.985890 4.291789 2.443395 2.485917 1.757897 + H ( 14) 2.527492 3.620854 3.715245 3.063822 2.466601 1.760450 + H ( 13) + H ( 14) 1.757209 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3358463358 1.82e-01 + 2 -155.4365902677 1.09e-02 + 3 -155.4597759078 2.83e-03 + 4 -155.4612638806 3.52e-04 + 5 -155.4612857449 1.83e-05 + 6 -155.4612858179 2.31e-06 + 7 -155.4612858189 4.17e-07 + 8 -155.4612858189 6.24e-08 + 9 -155.4612858189 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4612858189 + Total energy in the final basis set = -155.4612858189 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0378 -11.0313 -11.0312 -1.0259 -0.9371 -0.8448 -0.7409 + -0.6041 -0.5840 -0.5417 -0.5012 -0.5011 -0.4810 -0.4249 -0.4222 + -0.4184 + -- Virtual -- + 0.6104 0.6172 0.6262 0.6783 0.6915 0.7264 0.7289 0.7453 + 0.7810 0.7934 0.7971 0.8146 0.8501 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178418 + 2 C -0.096090 + 3 C -0.096090 + 4 C -0.178418 + 5 H 0.057387 + 6 H 0.058428 + 7 H 0.055707 + 8 H 0.050328 + 9 H 0.052657 + 10 H 0.052657 + 11 H 0.050328 + 12 H 0.055707 + 13 H 0.057387 + 14 H 0.058428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9296 XY -0.1098 YY -26.5337 + XZ 0.0000 YZ -0.0000 ZZ -27.0002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5222 XYZ 0.0108 + YYZ -1.5859 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -274.5035 XXXY -24.2720 XXYY -57.1061 + XYYY -27.7164 YYYY -63.8336 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.0770 XYZZ -10.2987 YYZZ -31.9451 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.5898 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0017356 0.0021217 -0.0021217 0.0017356 0.0000265 -0.0001558 + 2 0.0029724 -0.0063765 0.0063766 -0.0029724 -0.0001153 0.0002214 + 3 -0.0009107 0.0005931 0.0005930 -0.0009107 0.0001879 0.0000360 + 7 8 9 10 11 12 + 1 -0.0000502 -0.0002819 0.0001287 -0.0001287 0.0002819 0.0000502 + 2 -0.0000793 -0.0000116 0.0000836 -0.0000836 0.0000116 0.0000793 + 3 -0.0002286 0.0003168 0.0000055 0.0000055 0.0003168 -0.0002286 + 13 14 + 1 -0.0000265 0.0001558 + 2 0.0001153 -0.0002214 + 3 0.0001879 0.0000360 + Max gradient component = 6.377E-03 + RMS gradient = 1.670E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4576425414 0.2692587711 -0.5851842077 + 2 C 0.7066854572 0.3226834457 0.7601994329 + 3 C -0.7066792736 -0.3226521578 0.7602060698 + 4 C -1.4576368165 -0.2692541515 -0.5851783734 + 5 H 2.4590942004 0.6712919308 -0.4625556315 + 6 H 0.9482774254 0.8588222247 -1.3400794954 + 7 H 1.5464635690 -0.7501076948 -0.9493095771 + 8 H 0.6134620546 1.3680327410 1.0500513918 + 9 H 1.3093933600 -0.1602536989 1.5266403902 + 10 H -1.3093869151 0.1603001792 1.5266376597 + 11 H -0.6134557721 -1.3679957074 1.0500787179 + 12 H -1.5464579684 0.7501050964 -0.9493239184 + 13 H -2.4590884337 -0.6712848805 -0.4625414867 + 14 H -0.9482719579 -0.8588325686 -1.3400621484 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461285819 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018718 0.043639 0.077257 0.082661 0.083722 0.108219 + 0.141344 0.159856 0.163081 0.202819 0.250228 0.283624 + 0.346655 0.349675 0.351530 0.352794 0.353940 0.443491 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001497 + Step Taken. Stepsize is 0.012327 + + Maximum Tolerance Cnvgd? + Gradient 0.001265 0.000300 NO + Displacement 0.010087 0.001200 NO + Energy change -0.000048 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41785322 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541781 + C ( 3) 2.618756 1.555309 + C ( 4) 2.969715 2.618756 1.541781 + H ( 5) 1.086069 2.165647 3.538945 4.034809 + H ( 6) 1.084741 2.181797 2.925612 2.767317 1.756869 + H ( 7) 1.085947 2.185048 2.862688 3.070128 1.757758 1.760178 + H ( 8) 2.141507 1.088701 2.166099 3.107236 2.483900 2.465989 + H ( 9) 2.160597 1.088018 2.163989 3.484551 2.444899 3.064636 + H ( 10) 3.484551 2.163989 1.088018 2.160597 4.293570 3.718223 + H ( 11) 3.107236 2.166099 1.088701 2.141507 3.988604 3.621486 + H ( 12) 3.070128 2.862688 2.185048 1.085947 4.041453 2.534919 + H ( 13) 4.034809 3.538945 2.165647 1.086069 5.102829 3.841870 + H ( 14) 2.767317 2.925612 2.181797 1.084741 3.841870 2.561406 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056420 + H ( 9) 2.555157 1.745881 + H ( 10) 3.889490 2.322371 2.637868 + H ( 11) 3.008448 3.000714 2.322371 1.745881 + H ( 12) 3.444653 3.008448 3.889490 2.555157 3.056420 + H ( 13) 4.041453 3.988604 4.293570 2.444899 2.483900 1.757758 + H ( 14) 2.534919 3.621486 3.718223 3.064636 2.465989 1.760178 + H ( 13) + H ( 14) 1.756869 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3340706236 1.82e-01 + 2 -155.4365927156 1.09e-02 + 3 -155.4597838019 2.83e-03 + 4 -155.4612728684 3.51e-04 + 5 -155.4612946569 1.84e-05 + 6 -155.4612947303 2.33e-06 + 7 -155.4612947313 4.21e-07 + 8 -155.4612947313 6.31e-08 + 9 -155.4612947313 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4612947313 + Total energy in the final basis set = -155.4612947313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8446 -0.7411 + -0.6040 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6172 0.6254 0.6786 0.6914 0.7266 0.7293 0.7452 + 0.7811 0.7930 0.7968 0.8144 0.8497 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178519 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178519 + 5 H 0.057436 + 6 H 0.058462 + 7 H 0.055673 + 8 H 0.050291 + 9 H 0.052722 + 10 H 0.052722 + 11 H 0.050291 + 12 H 0.055673 + 13 H 0.057436 + 14 H 0.058462 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9237 XY -0.1030 YY -26.5341 + XZ 0.0000 YZ -0.0000 ZZ -27.0001 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5214 XYZ 0.0057 + YYZ -1.5894 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0173 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.2591 XXXY -24.3201 XXYY -57.2176 + XYYY -27.7835 YYYY -63.8507 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.1824 XYZZ -10.3156 YYZZ -31.9474 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4679 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016153 0.0030247 -0.0030247 0.0016153 0.0000383 0.0000303 + 2 0.0034980 -0.0064054 0.0064054 -0.0034980 -0.0001112 0.0001372 + 3 -0.0009497 0.0009348 0.0009347 -0.0009497 0.0000582 0.0000133 + 7 8 9 10 11 12 + 1 -0.0001382 -0.0000615 0.0000764 -0.0000764 0.0000615 0.0001382 + 2 0.0000190 -0.0000097 0.0001096 -0.0001096 0.0000097 -0.0000190 + 3 -0.0000309 -0.0000283 0.0000028 0.0000028 -0.0000283 -0.0000309 + 13 14 + 1 -0.0000383 -0.0000303 + 2 0.0001112 -0.0001372 + 3 0.0000582 0.0000133 + Max gradient component = 6.405E-03 + RMS gradient = 1.785E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4601626722 0.2696959778 -0.5847498726 + 2 C 0.7075989913 0.3225900667 0.7598459578 + 3 C -0.7075928083 -0.3225587858 0.7598525930 + 4 C -1.4601569470 -0.2696913496 -0.5847440283 + 5 H 2.4610525772 0.6730191257 -0.4618853634 + 6 H 0.9513419020 0.8574058308 -1.3412962231 + 7 H 1.5504374280 -0.7500418296 -0.9470572718 + 8 H 0.6151047548 1.3684923983 1.0476025436 + 9 H 1.3091960133 -0.1599798570 1.5273025151 + 10 H -1.3091895686 0.1600263504 1.5272997897 + 11 H -0.6150984736 -1.3684554134 1.0476298792 + 12 H -1.5504318263 0.7500392759 -0.9470716100 + 13 H -2.4610468099 -0.6730120621 -0.4618711834 + 14 H -0.9513364346 -0.8574161986 -1.3412789023 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461294731 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018434 0.028794 0.077376 0.082746 0.083970 0.109368 + 0.141750 0.160100 0.163072 0.212032 0.252012 0.296503 + 0.347966 0.350536 0.351734 0.352785 0.357065 0.483673 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000485 + Step Taken. Stepsize is 0.012858 + + Maximum Tolerance Cnvgd? + Gradient 0.000249 0.000300 YES + Displacement 0.009540 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39833981 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542107 + C ( 3) 2.619411 1.555465 + C ( 4) 2.970956 2.619411 1.542107 + H ( 5) 1.086063 2.166201 3.539767 4.035676 + H ( 6) 1.084633 2.182314 2.925208 2.766682 1.756618 + H ( 7) 1.085948 2.185276 2.864640 3.073923 1.757587 1.759941 + H ( 8) 2.141231 1.088693 2.166060 3.107262 2.482960 2.466863 + H ( 9) 2.161294 1.088014 2.163900 3.485109 2.446979 3.065428 + H ( 10) 3.485109 2.163900 1.088014 2.161294 4.293878 3.718603 + H ( 11) 3.107262 2.166060 1.088693 2.141231 3.989705 3.619929 + H ( 12) 3.073923 2.864640 2.185276 1.085948 4.044129 2.538077 + H ( 13) 4.035676 3.539767 2.166201 1.086063 5.103550 3.841211 + H ( 14) 2.766682 2.925208 2.182314 1.084633 3.841211 2.557113 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056239 + H ( 9) 2.554762 1.746147 + H ( 10) 3.891127 2.322402 2.636964 + H ( 11) 3.009235 3.000919 2.322402 1.746147 + H ( 12) 3.450996 3.009235 3.891127 2.554762 3.056239 + H ( 13) 4.044129 3.989705 4.293878 2.446979 2.482960 1.757587 + H ( 14) 2.538077 3.619929 3.718603 3.065428 2.466863 1.759941 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331439389 1.82e-01 + 2 -155.4365925997 1.09e-02 + 3 -155.4597872099 2.83e-03 + 4 -155.4612767943 3.51e-04 + 5 -155.4612985695 1.84e-05 + 6 -155.4612986431 2.35e-06 + 7 -155.4612986441 4.23e-07 + 8 -155.4612986442 6.34e-08 + 9 -155.4612986442 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4612986442 + Total energy in the final basis set = -155.4612986442 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5837 -0.5419 -0.5014 -0.5010 -0.4808 -0.4250 -0.4222 + -0.4183 + -- Virtual -- + 0.6104 0.6171 0.6253 0.6786 0.6912 0.7266 0.7296 0.7453 + 0.7810 0.7929 0.7968 0.8142 0.8495 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178556 + 2 C -0.096047 + 3 C -0.096047 + 4 C -0.178556 + 5 H 0.057436 + 6 H 0.058498 + 7 H 0.055637 + 8 H 0.050277 + 9 H 0.052754 + 10 H 0.052754 + 11 H 0.050277 + 12 H 0.055637 + 13 H 0.057436 + 14 H 0.058498 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9241 XY -0.1020 YY -26.5352 + XZ 0.0000 YZ -0.0000 ZZ -26.9968 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5306 XYZ 0.0028 + YYZ -1.5892 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0236 + Hexadecapole Moments (Debye-Ang^3) + XXXX -275.5038 XXXY -24.2760 XXYY -57.2279 + XYYY -27.7496 YYYY -63.8075 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2167 XYZZ -10.3045 YYZZ -31.9537 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.4674 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016006 0.0031000 -0.0031000 0.0016006 0.0000408 0.0001320 + 2 0.0037109 -0.0065373 0.0065374 -0.0037109 -0.0001168 0.0000493 + 3 -0.0011391 0.0012537 0.0012536 -0.0011390 -0.0000234 0.0000168 + 7 8 9 10 11 12 + 1 -0.0001169 -0.0000626 0.0000102 -0.0000102 0.0000626 0.0001169 + 2 0.0000372 -0.0000017 0.0000756 -0.0000756 0.0000017 -0.0000372 + 3 -0.0000250 -0.0001255 0.0000425 0.0000425 -0.0001255 -0.0000250 + 13 14 + 1 -0.0000408 -0.0001320 + 2 0.0001168 -0.0000493 + 3 -0.0000234 0.0000168 + Max gradient component = 6.537E-03 + RMS gradient = 1.847E-03 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4608948051 0.2691496210 -0.5846836487 + 2 C 0.7078435039 0.3222414160 0.7600058561 + 3 C -0.7078373206 -0.3222101319 0.7600124846 + 4 C -1.4608890801 -0.2691449915 -0.5846778151 + 5 H 2.4609509716 0.6747561859 -0.4626035434 + 6 H 0.9511824943 0.8543740157 -1.3424009571 + 7 H 1.5535322032 -0.7509267295 -0.9454414735 + 8 H 0.6155555176 1.3684022283 1.0468542405 + 9 H 1.3086966453 -0.1603403811 1.5280318462 + 10 H -1.3086902001 0.1603868890 1.5280291137 + 11 H -0.6155492365 -1.3683652583 1.0468815746 + 12 H -1.5535266010 0.7509242078 -0.9454558284 + 13 H -2.4609452047 -0.6747491365 -0.4625893293 + 14 H -0.9511770275 -0.8543844054 -1.3423836967 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461298644 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006501 0.020373 0.078424 0.082756 0.084318 0.111304 + 0.141665 0.161355 0.168418 0.221348 0.252779 0.335071 + 0.347960 0.350447 0.352563 0.353874 0.362492 0.576314 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001256 + Step Taken. Stepsize is 0.043052 + + Maximum Tolerance Cnvgd? + Gradient 0.000241 0.000300 YES + Displacement 0.027456 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.045175 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38175031 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542122 + C ( 3) 2.620214 1.555864 + C ( 4) 2.972790 2.620214 1.542122 + H ( 5) 1.086082 2.166389 3.540867 4.036178 + H ( 6) 1.084544 2.182412 2.921634 2.761500 1.756549 + H ( 7) 1.085981 2.185129 2.869580 3.084089 1.757524 1.759894 + H ( 8) 2.140333 1.088672 2.166351 3.107443 2.478520 2.469444 + H ( 9) 2.161559 1.087994 2.163908 3.485580 2.450968 3.066078 + H ( 10) 3.485580 2.163908 1.087994 2.161559 4.293331 3.716758 + H ( 11) 3.107443 2.166351 1.088672 2.140333 3.993036 3.614334 + H ( 12) 3.084089 2.869580 2.185129 1.085981 4.050387 2.544876 + H ( 13) 4.036178 3.540867 2.166389 1.086082 5.103479 3.835979 + H ( 14) 2.761500 2.921633 2.182412 1.084544 3.835979 2.540105 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055586 + H ( 9) 2.551044 1.746655 + H ( 10) 3.895182 2.322708 2.636193 + H ( 11) 3.012061 3.001582 2.322708 1.746655 + H ( 12) 3.469678 3.012061 3.895182 2.551044 3.055586 + H ( 13) 4.050387 3.993036 4.293331 2.450968 2.478520 1.757524 + H ( 14) 2.544876 3.614334 3.716758 3.066078 2.469444 1.759894 + H ( 13) + H ( 14) 1.756549 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000167 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327194505 1.82e-01 + 2 -155.4365988219 1.09e-02 + 3 -155.4597955509 2.83e-03 + 4 -155.4612853973 3.51e-04 + 5 -155.4613071190 1.84e-05 + 6 -155.4613071928 2.37e-06 + 7 -155.4613071938 4.25e-07 + 8 -155.4613071939 6.38e-08 + 9 -155.4613071939 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 1.00s + SCF energy in the final basis set = -155.4613071939 + Total energy in the final basis set = -155.4613071939 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6039 -0.5836 -0.5421 -0.5013 -0.5010 -0.4806 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6105 0.6171 0.6252 0.6789 0.6908 0.7269 0.7299 0.7453 + 0.7810 0.7924 0.7970 0.8138 0.8490 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178591 + 2 C -0.096039 + 3 C -0.096039 + 4 C -0.178591 + 5 H 0.057443 + 6 H 0.058563 + 7 H 0.055569 + 8 H 0.050259 + 9 H 0.052796 + 10 H 0.052796 + 11 H 0.050259 + 12 H 0.055569 + 13 H 0.057443 + 14 H 0.058563 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0351 + Tot 0.0351 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1000 YY -26.5349 + XZ 0.0000 YZ -0.0000 ZZ -26.9964 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.0010 + YYZ -1.5798 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0320 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.0152 XXXY -24.1127 XXYY -57.2053 + XYYY -27.6089 YYYY -63.6606 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2818 XYZZ -10.2626 YYZZ -31.9488 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3955 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0016243 0.0033699 -0.0033699 0.0016243 0.0000576 0.0001468 + 2 0.0039588 -0.0066173 0.0066173 -0.0039588 -0.0000895 -0.0000430 + 3 -0.0011733 0.0014629 0.0014628 -0.0011732 -0.0000838 0.0000274 + 7 8 9 10 11 12 + 1 -0.0000722 -0.0000089 -0.0000576 0.0000576 0.0000089 0.0000722 + 2 0.0000187 0.0000229 -0.0000147 0.0000147 -0.0000229 -0.0000187 + 3 0.0000329 -0.0002976 0.0000315 0.0000315 -0.0002976 0.0000329 + 13 14 + 1 -0.0000576 -0.0001468 + 2 0.0000895 0.0000430 + 3 -0.0000838 0.0000274 + Max gradient component = 6.617E-03 + RMS gradient = 1.916E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4621906324 0.2671673174 -0.5844515905 + 2 C 0.7085676400 0.3211295001 0.7598998665 + 3 C -0.7085614569 -0.3210982182 0.7599064733 + 4 C -1.4621849070 -0.2671626832 -0.5844457958 + 5 H 2.4592998561 0.6806148960 -0.4644159235 + 6 H 0.9483947370 0.8447346913 -1.3451522214 + 7 H 1.5623992806 -0.7540459010 -0.9400292875 + 8 H 0.6178351651 1.3677384198 1.0455280407 + 9 H 1.3080569503 -0.1623752821 1.5283835601 + 10 H -1.3080505053 0.1624217969 1.5283807870 + 11 H -0.6178288847 -1.3677014761 1.0455553624 + 12 H -1.5623936765 0.7540434867 -0.9400437011 + 13 H -2.4592940896 -0.6806078823 -0.4644015936 + 14 H -0.9483892711 -0.8447451359 -1.3451351529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461307194 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003841 0.020948 0.080220 0.082853 0.084656 0.111351 + 0.142242 0.161943 0.168406 0.221827 0.252318 0.336001 + 0.348059 0.350635 0.352573 0.353908 0.362988 0.583468 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000702 + Step Taken. Stepsize is 0.035900 + + Maximum Tolerance Cnvgd? + Gradient 0.000451 0.000300 NO + Displacement 0.026413 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035478 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38233705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542145 + C ( 3) 2.620191 1.555607 + C ( 4) 2.973118 2.620191 1.542145 + H ( 5) 1.086062 2.166057 3.540716 4.035273 + H ( 6) 1.084570 2.182524 2.918347 2.756370 1.756504 + H ( 7) 1.085983 2.185360 2.873318 3.091331 1.757590 1.759932 + H ( 8) 2.140827 1.088686 2.166111 3.107838 2.475365 2.473156 + H ( 9) 2.161306 1.088001 2.163569 3.485368 2.453204 3.066297 + H ( 10) 3.485368 2.163569 1.088001 2.161306 4.291935 3.714520 + H ( 11) 3.107838 2.166111 1.088686 2.140827 3.995382 3.610585 + H ( 12) 3.091331 2.873318 2.185360 1.085983 4.054290 2.549324 + H ( 13) 4.035273 3.540716 2.166057 1.086062 5.101966 3.830740 + H ( 14) 2.756370 2.918347 2.182524 1.084570 3.830740 2.525906 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056168 + H ( 9) 2.547813 1.746483 + H ( 10) 3.898331 2.321937 2.636121 + H ( 11) 3.015474 3.001026 2.321937 1.746483 + H ( 12) 3.483784 3.015474 3.898331 2.547813 3.056168 + H ( 13) 4.054290 3.995382 4.291935 2.453204 2.475365 1.757590 + H ( 14) 2.549324 3.610585 3.714520 3.066297 2.473156 1.759932 + H ( 13) + H ( 14) 1.756504 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329775964 1.82e-01 + 2 -155.4366024875 1.09e-02 + 3 -155.4598001230 2.83e-03 + 4 -155.4612898883 3.51e-04 + 5 -155.4613116169 1.85e-05 + 6 -155.4613116907 2.37e-06 + 7 -155.4613116917 4.25e-07 + 8 -155.4613116918 6.37e-08 + 9 -155.4613116918 7.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4613116918 + Total energy in the final basis set = -155.4613116918 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0313 -11.0312 -1.0254 -0.9372 -0.8447 -0.7411 + -0.6038 -0.5837 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6253 0.6790 0.6904 0.7271 0.7301 0.7453 + 0.7811 0.7922 0.7973 0.8138 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178596 + 2 C -0.096050 + 3 C -0.096050 + 4 C -0.178596 + 5 H 0.057441 + 6 H 0.058589 + 7 H 0.055567 + 8 H 0.050261 + 9 H 0.052787 + 10 H 0.052787 + 11 H 0.050261 + 12 H 0.055567 + 13 H 0.057441 + 14 H 0.058589 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0352 + Tot 0.0352 + Quadrupole Moments (Debye-Ang) + XX -26.9262 XY -0.1003 YY -26.5347 + XZ 0.0000 YZ -0.0000 ZZ -26.9947 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5448 XYZ 0.0037 + YYZ -1.5659 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2770 XXXY -23.9681 XXYY -57.1555 + XYYY -27.4741 YYYY -63.5307 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3147 XYZZ -10.2209 YYZZ -31.9369 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3751 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015906 0.0031878 -0.0031878 0.0015906 0.0000105 0.0001009 + 2 0.0037699 -0.0065947 0.0065947 -0.0037699 -0.0000421 -0.0000594 + 3 -0.0012009 0.0014116 0.0014115 -0.0012008 -0.0000619 -0.0000048 + 7 8 9 10 11 12 + 1 -0.0000147 -0.0000224 -0.0000686 0.0000686 0.0000224 0.0000147 + 2 0.0000298 0.0000093 -0.0000386 0.0000386 -0.0000093 -0.0000298 + 3 0.0000154 -0.0001806 0.0000212 0.0000212 -0.0001806 0.0000154 + 13 14 + 1 -0.0000105 -0.0001009 + 2 0.0000421 0.0000594 + 3 -0.0000619 -0.0000048 + Max gradient component = 6.595E-03 + RMS gradient = 1.876E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626792368 0.2653984331 -0.5845318107 + 2 C 0.7088608111 0.3201704945 0.7597041182 + 3 C -0.7088546278 -0.3201392164 0.7597107057 + 4 C -1.4626735118 -0.2653938006 -0.5845260510 + 5 H 2.4572066395 0.6853239333 -0.4657562425 + 6 H 0.9456254617 0.8371611000 -1.3474439718 + 7 H 1.5690518389 -0.7564886382 -0.9363718843 + 8 H 0.6195373893 1.3666630189 1.0462554830 + 9 H 1.3077503792 -0.1645383305 1.5279068646 + 10 H -1.3077439339 0.1645848360 1.5279040482 + 11 H -0.6195311081 -1.3666260606 1.0462827835 + 12 H -1.5690462338 0.7564862960 -0.9363863444 + 13 H -2.4572008736 -0.6853169463 -0.4657418201 + 14 H -0.9456199969 -0.8371715899 -1.3474270548 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311692 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003542 0.020201 0.076879 0.082738 0.083845 0.111702 + 0.141684 0.162685 0.168503 0.213655 0.249411 0.340241 + 0.348228 0.350287 0.352552 0.354254 0.366303 0.510983 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000180 + Step Taken. Stepsize is 0.012659 + + Maximum Tolerance Cnvgd? + Gradient 0.000310 0.000300 NO + Displacement 0.010467 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.011075 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39438582 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541892 + C ( 3) 2.619813 1.555367 + C ( 4) 2.972769 2.619813 1.541892 + H ( 5) 1.086083 2.165632 3.540262 4.034549 + H ( 6) 1.084621 2.182084 2.916767 2.754234 1.756612 + H ( 7) 1.086015 2.185253 2.874089 3.093022 1.757777 1.760148 + H ( 8) 2.141167 1.088713 2.166094 3.108210 2.474251 2.474416 + H ( 9) 2.160650 1.088024 2.163477 3.484956 2.453153 3.065764 + H ( 10) 3.484956 2.163477 1.088024 2.160650 4.291145 3.713019 + H ( 11) 3.108210 2.166094 1.088713 2.141167 3.996224 3.609619 + H ( 12) 3.093022 2.874089 2.185253 1.086015 4.054945 2.549871 + H ( 13) 4.034549 3.540262 2.165632 1.086083 5.101055 3.828606 + H ( 14) 2.754234 2.916767 2.182084 1.084621 3.828606 2.521251 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056511 + H ( 9) 2.546232 1.746143 + H ( 10) 3.899004 2.321645 2.636687 + H ( 11) 3.016933 3.000714 2.321645 1.746143 + H ( 12) 3.487516 3.016933 3.899004 2.546232 3.056511 + H ( 13) 4.054945 3.996224 4.291145 2.453153 2.474251 1.757777 + H ( 14) 2.549871 3.609619 3.713019 3.065764 2.474416 1.760148 + H ( 13) + H ( 14) 1.756612 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3337658910 1.82e-01 + 2 -155.4366038956 1.09e-02 + 3 -155.4598014469 2.83e-03 + 4 -155.4612908815 3.51e-04 + 5 -155.4613126443 1.84e-05 + 6 -155.4613127181 2.37e-06 + 7 -155.4613127191 4.23e-07 + 8 -155.4613127191 6.34e-08 + 9 -155.4613127191 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127191 + Total energy in the final basis set = -155.4613127191 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7812 0.7921 0.7975 0.8139 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178570 + 2 C -0.096066 + 3 C -0.096066 + 4 C -0.178570 + 5 H 0.057442 + 6 H 0.058583 + 7 H 0.055583 + 8 H 0.050268 + 9 H 0.052759 + 10 H 0.052759 + 11 H 0.050268 + 12 H 0.055583 + 13 H 0.057442 + 14 H 0.058583 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1004 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5413 XYZ 0.0071 + YYZ -1.5584 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0218 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2907 XXXY -23.9213 XXYY -57.1273 + XYYY -27.4285 YYYY -63.4911 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3138 XYZZ -10.2069 YYZZ -31.9244 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3508 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015976 0.0029975 -0.0029975 0.0015976 0.0000119 0.0000186 + 2 0.0035800 -0.0065240 0.0065240 -0.0035801 -0.0000023 -0.0000184 + 3 -0.0010556 0.0011063 0.0011062 -0.0010555 -0.0000175 0.0000115 + 7 8 9 10 11 12 + 1 0.0000030 -0.0000021 -0.0000138 0.0000138 0.0000021 -0.0000030 + 2 -0.0000065 0.0000077 -0.0000203 0.0000203 -0.0000077 0.0000065 + 3 0.0000082 -0.0000513 -0.0000018 -0.0000018 -0.0000513 0.0000082 + 13 14 + 1 -0.0000119 -0.0000186 + 2 0.0000023 0.0000184 + 3 -0.0000175 0.0000115 + Max gradient component = 6.524E-03 + RMS gradient = 1.816E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4626010089 0.2648529265 -0.5845763822 + 2 C 0.7088697400 0.3198594786 0.7594078377 + 3 C -0.7088635568 -0.3198282063 0.7594144189 + 4 C -1.4625952838 -0.2648482948 -0.5845706333 + 5 H 2.4563148631 0.6868235397 -0.4660453626 + 6 H 0.9443279670 0.8351152004 -1.3478564840 + 7 H 1.5707644425 -0.7572324067 -0.9353899777 + 8 H 0.6203215097 1.3661356410 1.0470904008 + 9 H 1.3079193829 -0.1654598641 1.5271325599 + 10 H -1.3079129381 0.1655063542 1.5271297251 + 11 H -0.6203152283 -1.3660986661 1.0471176910 + 12 H -1.5707588372 0.7572300842 -0.9354044518 + 13 H -2.4563090971 -0.6868165584 -0.4660309104 + 14 H -0.9443225023 -0.8351256987 -1.3478396080 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312719 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003960 0.018844 0.070407 0.082711 0.083761 0.111805 + 0.141090 0.163046 0.168418 0.207365 0.249208 0.342202 + 0.348316 0.349984 0.352492 0.355823 0.366649 0.472065 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001880 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.001481 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39716315 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339050864 1.82e-01 + 2 -155.4366041704 1.09e-02 + 3 -155.4598015608 2.83e-03 + 4 -155.4612909338 3.51e-04 + 5 -155.4613127071 1.84e-05 + 6 -155.4613127808 2.37e-06 + 7 -155.4613127818 4.23e-07 + 8 -155.4613127818 6.34e-08 + 9 -155.4613127819 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613127819 + Total energy in the final basis set = -155.4613127819 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312782 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003821 0.018516 0.068498 0.082886 0.083752 0.111869 + 0.141317 0.166600 0.168667 0.210126 0.248767 0.342697 + 0.348461 0.350056 0.352724 0.361445 0.366864 0.465740 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000596 + + Maximum Tolerance Cnvgd? + Gradient 0.000014 0.000300 YES + Displacement 0.000378 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Final energy is -155.461312781852 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088027 +H 1 1.088716 2 106.663935 +C 1 1.541872 2 109.260952 3 116.196517 0 +H 4 1.084655 1 111.164497 2 -173.703087 0 +H 4 1.086001 1 111.340038 2 65.365806 0 +H 4 1.086069 1 109.763728 2 -54.228298 0 +C 1 1.555288 2 108.570077 3 -117.014002 0 +H 8 1.088027 1 108.570077 2 83.810447 0 +H 8 1.088716 1 108.732827 2 -31.870431 0 +C 8 1.541872 1 115.522633 2 -153.094781 0 +H 11 1.084655 8 111.164497 1 63.567935 0 +H 11 1.086001 8 111.340038 1 -57.363173 0 +H 11 1.086069 8 109.763728 1 -176.957276 0 +$end + +PES scan, value: -30.0000 energy: -155.4613127819 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.619690 1.555288 + C ( 4) 2.972550 2.619690 1.541872 + H ( 5) 1.086069 2.165504 3.540060 4.034348 + H ( 6) 1.084655 2.182080 2.916825 2.754266 1.756636 + H ( 7) 1.086001 2.185282 2.873881 3.092552 1.757798 1.760164 + H ( 8) 2.141371 1.088716 2.166063 3.108305 2.474390 2.474605 + H ( 9) 2.160545 1.088027 2.163453 3.484858 2.452804 3.065696 + H ( 10) 3.484858 2.163453 1.088027 2.160545 4.291007 3.712970 + H ( 11) 3.108305 2.166063 1.088716 2.141371 3.996114 3.609979 + H ( 12) 3.092552 2.873881 2.185282 1.086001 4.054574 2.549478 + H ( 13) 4.034348 3.540060 2.165504 1.086069 5.100843 3.828645 + H ( 14) 2.754266 2.916825 2.182080 1.084655 3.828645 2.521736 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056686 + H ( 9) 2.546287 1.745985 + H ( 10) 3.898847 2.321546 2.636832 + H ( 11) 3.017072 3.000566 2.321546 1.745985 + H ( 12) 3.486766 3.017072 3.898847 2.546287 3.056686 + H ( 13) 4.054574 3.996114 4.291007 2.452804 2.474390 1.757798 + H ( 14) 2.549478 3.609979 3.712970 3.065696 2.474605 1.760164 + H ( 13) + H ( 14) 1.756636 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000168 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339051031 1.82e-01 + 2 -155.4366041872 1.09e-02 + 3 -155.4598015776 2.83e-03 + 4 -155.4612909506 3.51e-04 + 5 -155.4613127239 1.84e-05 + 6 -155.4613127975 2.37e-06 + 7 -155.4613127986 4.23e-07 + 8 -155.4613127986 6.34e-08 + 9 -155.4613127986 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.65s wall 0.00s + SCF energy in the final basis set = -155.4613127986 + Total energy in the final basis set = -155.4613127986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178565 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178565 + 5 H 0.057444 + 6 H 0.058574 + 7 H 0.055596 + 8 H 0.050272 + 9 H 0.052750 + 10 H 0.052750 + 11 H 0.050272 + 12 H 0.055596 + 13 H 0.057444 + 14 H 0.058574 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9263 XY -0.1006 YY -26.5338 + XZ 0.0000 YZ -0.0000 ZZ -26.9965 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0082 + YYZ -1.5576 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2541 XXXY -23.9253 XXYY -57.1236 + XYYY -27.4309 YYYY -63.4945 XXXZ 0.0002 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.3090 XYZZ -10.2072 YYZZ -31.9229 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -134.3567 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0015771 0.0029396 -0.0029396 0.0015771 -0.0000046 0.0000003 + 2 0.0035000 -0.0064976 0.0064976 -0.0035000 -0.0000011 -0.0000001 + 3 -0.0010380 0.0010452 0.0010450 -0.0010379 0.0000002 -0.0000052 + 7 8 9 10 11 12 + 1 0.0000016 -0.0000023 -0.0000033 0.0000033 0.0000023 -0.0000016 + 2 0.0000051 -0.0000016 -0.0000013 0.0000013 0.0000016 -0.0000051 + 3 -0.0000006 -0.0000008 -0.0000007 -0.0000007 -0.0000008 -0.0000006 + 13 14 + 1 0.0000046 -0.0000003 + 2 0.0000011 0.0000001 + 3 0.0000002 -0.0000052 + Max gradient component = 6.498E-03 + RMS gradient = 1.796E-03 + Gradient time: CPU 1.68 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4624815289 0.2648983856 -0.5846258661 + 2 C 0.7088125969 0.3198892975 0.7593710601 + 3 C -0.7088064136 -0.3198580259 0.7593776419 + 4 C -1.4624758037 -0.2648937549 -0.5846201165 + 5 H 2.4562542687 0.6866471085 -0.4659223423 + 6 H 0.9443311965 0.8354778176 -1.3478008312 + 7 H 1.5704034073 -0.7571180174 -0.9356728197 + 8 H 0.6202943183 1.3660669538 1.0474332240 + 9 H 1.3079925846 -0.1654586955 1.5269801645 + 10 H -1.3079861398 0.1655051825 1.5269773298 + 11 H -0.6202880368 -1.3660299720 1.0474605127 + 12 H -1.5703978022 0.7571156893 -0.9356872917 + 13 H -2.4562485026 -0.6866401247 -0.4659078937 + 14 H -0.9443257319 -0.8354883148 -1.3477839481 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312799 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -30.000 -15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.077908 0.082567 0.082567 0.083940 0.083940 0.107010 + 0.107012 0.123748 0.134514 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220058 0.220060 0.272065 + 0.283538 0.283538 0.349614 0.349614 0.350416 0.350416 + 0.352708 0.352708 0.352789 0.352789 0.354377 0.354377 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03727426 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02928990 + Step Taken. Stepsize is 0.253276 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253276 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.809272 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.79017909 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541851 + C ( 3) 2.616904 1.555285 + C ( 4) 2.899072 2.616904 1.541851 + H ( 5) 1.086076 2.165502 3.538735 3.973841 + H ( 6) 1.084650 2.182038 2.892158 2.716196 1.756642 + H ( 7) 1.086007 2.185254 2.890868 2.941385 1.757813 1.760176 + H ( 8) 2.064770 1.088718 2.166245 3.162574 2.395675 2.376849 + H ( 9) 2.231401 1.088030 2.158970 3.453158 2.531334 3.114411 + H ( 10) 3.453158 2.158970 1.088030 2.231401 4.261354 3.632513 + H ( 11) 3.162574 2.166245 1.088718 2.064770 4.048739 3.646011 + H ( 12) 2.941385 2.890868 2.185254 1.086007 3.936516 2.379654 + H ( 13) 3.973841 3.538735 2.165502 1.086076 5.049085 3.784161 + H ( 14) 2.716196 2.892158 2.182038 1.084650 3.784161 2.619025 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998911 + H ( 9) 2.637728 1.748240 + H ( 10) 3.903269 2.316571 2.626936 + H ( 11) 3.113305 3.001563 2.316571 1.748240 + H ( 12) 3.232811 3.113305 3.903269 2.637728 2.998911 + H ( 13) 3.936516 4.048739 4.261354 2.531334 2.395675 1.757813 + H ( 14) 2.379654 3.646011 3.632513 3.114411 2.376849 1.760176 + H ( 13) + H ( 14) 1.756642 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000179 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393589165 1.82e-01 + 2 -155.4292024996 1.09e-02 + 3 -155.4523920450 2.83e-03 + 4 -155.4538840381 3.47e-04 + 5 -155.4539052548 1.88e-05 + 6 -155.4539053331 2.33e-06 + 7 -155.4539053342 5.14e-07 + 8 -155.4539053343 8.76e-08 + 9 -155.4539053343 9.47e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4539053343 + Total energy in the final basis set = -155.4539053343 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0367 -11.0314 -11.0314 -1.0263 -0.9365 -0.8461 -0.7393 + -0.6051 -0.5839 -0.5423 -0.5056 -0.4982 -0.4820 -0.4270 -0.4189 + -0.4116 + -- Virtual -- + 0.6020 0.6184 0.6230 0.6661 0.7037 0.7203 0.7230 0.7495 + 0.7801 0.7982 0.8056 0.8175 0.8529 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177053 + 2 C -0.097877 + 3 C -0.097877 + 4 C -0.177053 + 5 H 0.057178 + 6 H 0.060361 + 7 H 0.053650 + 8 H 0.048780 + 9 H 0.054960 + 10 H 0.054960 + 11 H 0.048780 + 12 H 0.053650 + 13 H 0.057178 + 14 H 0.060361 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0261 + Tot 0.0261 + Quadrupole Moments (Debye-Ang) + XX -27.0365 XY 0.0120 YY -26.5036 + XZ -0.0000 YZ -0.0000 ZZ -26.9326 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6746 XYZ -0.0747 + YYZ -1.8766 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0094 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.0767 XXXY -25.5904 XXYY -55.5730 + XYYY -28.8172 YYYY -63.8274 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -69.2291 XYZZ -11.1247 YYZZ -32.5625 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.9396 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0092970 0.0103674 -0.0103674 0.0092970 -0.0001124 0.0008100 + 2 0.0186282 -0.0264222 0.0264223 -0.0186282 -0.0000353 0.0000241 + 3 -0.0023916 0.0055341 0.0055335 -0.0023912 0.0000386 -0.0021079 + 7 8 9 10 11 12 + 1 -0.0016617 0.0044096 -0.0068763 0.0068763 -0.0044096 0.0016617 + 2 -0.0007600 0.0017552 0.0016781 -0.0016779 -0.0017554 0.0007600 + 3 0.0019848 -0.0108369 0.0077790 0.0077790 -0.0108369 0.0019848 + 13 14 + 1 0.0001124 -0.0008100 + 2 0.0000353 -0.0000241 + 3 0.0000386 -0.0021079 + Max gradient component = 2.642E-02 + RMS gradient = 8.559E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4150583883 0.3142827138 -0.5965289635 + 2 C 0.7309072376 0.2655470616 0.7843639812 + 3 C -0.7309010456 -0.2655152947 0.7843694938 + 4 C -1.4150526673 -0.3142783191 -0.5965222515 + 5 H 2.4276606029 0.6926736001 -0.4915636894 + 6 H 0.8802592234 0.9695166657 -1.2755905125 + 7 H 1.4696289255 -0.6730300218 -1.0455809248 + 8 H 0.7215853787 1.3159456679 1.0705172738 + 9 H 1.2861752729 -0.2663582990 1.5541447723 + 10 H -1.2861688185 0.2664053244 1.5541399307 + 11 H -0.7215790890 -1.3159082286 1.0705436043 + 12 H -1.4696233578 0.6730255152 -1.0455937648 + 13 H -2.4276548462 -0.6926671246 -0.4915491315 + 14 H -0.8802537342 -0.9695257314 -1.2755709947 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453905334 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.488 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.933379 0.045000 0.045003 0.059342 0.066485 0.077908 + 0.078425 0.082567 0.082589 0.083940 0.084288 0.107012 + 0.107016 0.134514 0.148972 0.160000 0.179863 0.220060 + 0.237107 0.275109 0.283538 0.285230 0.349614 0.349855 + 0.350416 0.350978 0.352708 0.352712 0.352789 0.352805 + 0.354377 0.354707 1.083915 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00418898 + Step Taken. Stepsize is 0.161195 + + Maximum Tolerance Cnvgd? + Gradient 0.027607 0.000300 NO + Displacement 0.115504 0.001200 NO + Energy change 0.007407 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.239042 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26012769 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543852 + C ( 3) 2.636958 1.559979 + C ( 4) 2.951760 2.636958 1.543852 + H ( 5) 1.086182 2.166550 3.553891 4.024666 + H ( 6) 1.083796 2.172498 2.901212 2.768853 1.757049 + H ( 7) 1.086205 2.200146 2.932137 3.007801 1.755240 1.759821 + H ( 8) 2.089967 1.089821 2.151501 3.180435 2.420274 2.391674 + H ( 9) 2.206270 1.086949 2.177650 3.472942 2.499061 3.088103 + H ( 10) 3.472942 2.177650 1.086949 2.206270 4.278011 3.632208 + H ( 11) 3.180435 2.151501 1.089821 2.089967 4.056318 3.663691 + H ( 12) 3.007801 2.932137 2.200146 1.086205 4.005451 2.448702 + H ( 13) 4.024666 3.553891 2.166550 1.086182 5.097209 3.840489 + H ( 14) 2.768853 2.901212 2.172498 1.083796 3.840489 2.679314 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027215 + H ( 9) 2.625771 1.744868 + H ( 10) 3.942728 2.302506 2.679287 + H ( 11) 3.166395 2.964272 2.302506 1.744868 + H ( 12) 3.294134 3.166395 3.942728 2.625771 3.027215 + H ( 13) 4.005451 4.056318 4.278011 2.499061 2.420274 1.755240 + H ( 14) 2.448702 3.663691 3.632208 3.088103 2.391674 1.759821 + H ( 13) + H ( 14) 1.757049 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3256030865 1.81e-01 + 2 -155.4314967425 1.09e-02 + 3 -155.4547743511 2.84e-03 + 4 -155.4562746028 3.51e-04 + 5 -155.4562963949 1.87e-05 + 6 -155.4562964715 2.40e-06 + 7 -155.4562964726 4.65e-07 + 8 -155.4562964726 7.36e-08 + 9 -155.4562964727 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4562964727 + Total energy in the final basis set = -155.4562964727 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0319 -11.0318 -1.0242 -0.9373 -0.8456 -0.7398 + -0.6045 -0.5827 -0.5414 -0.5019 -0.5002 -0.4824 -0.4266 -0.4218 + -0.4119 + -- Virtual -- + 0.6008 0.6136 0.6245 0.6737 0.6973 0.7176 0.7258 0.7507 + 0.7801 0.7956 0.8010 0.8188 0.8514 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177608 + 2 C -0.097309 + 3 C -0.097309 + 4 C -0.177608 + 5 H 0.057716 + 6 H 0.059619 + 7 H 0.054582 + 8 H 0.048689 + 9 H 0.054312 + 10 H 0.054312 + 11 H 0.048689 + 12 H 0.054582 + 13 H 0.057716 + 14 H 0.059619 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0255 + Tot 0.0255 + Quadrupole Moments (Debye-Ang) + XX -26.9155 XY -0.0538 YY -26.5339 + XZ 0.0000 YZ -0.0000 ZZ -26.9699 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6317 XYZ -0.0067 + YYZ -1.7645 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9706 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1600 XXXY -26.0363 XXYY -56.8695 + XYYY -29.2267 YYYY -63.7121 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0004 + XXZZ -70.2792 XYZZ -11.3034 YYZZ -32.2008 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.2460 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0039193 0.0108441 -0.0108441 0.0039193 0.0002290 0.0001654 + 2 0.0123862 -0.0269530 0.0269531 -0.0123862 -0.0003697 -0.0002464 + 3 -0.0022803 0.0043550 0.0043545 -0.0022800 -0.0003269 0.0004227 + 7 8 9 10 11 12 + 1 0.0001475 -0.0002434 -0.0026925 0.0026925 0.0002434 -0.0001475 + 2 0.0000090 0.0018526 0.0030630 -0.0030629 -0.0018528 -0.0000090 + 3 -0.0001357 -0.0063894 0.0043548 0.0043549 -0.0063894 -0.0001357 + 13 14 + 1 -0.0002290 -0.0001654 + 2 0.0003697 0.0002464 + 3 -0.0003269 0.0004226 + Max gradient component = 2.695E-02 + RMS gradient = 7.295E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4415198138 0.3166266271 -0.5953501176 + 2 C 0.7356259590 0.2593279099 0.7764769906 + 3 C -0.7356197698 -0.2592962993 0.7764823816 + 4 C -1.4415140924 -0.3166222090 -0.5953433501 + 5 H 2.4516028133 0.6964537697 -0.4718356569 + 6 H 0.9099271991 0.9832138857 -1.2644431749 + 7 H 1.5092408170 -0.6595706439 -1.0668314870 + 8 H 0.7111005997 1.3004295298 1.0977478390 + 9 H 1.3095830930 -0.2821927197 1.5239975629 + 10 H -1.3095766488 0.2822391475 1.5239924155 + 11 H -0.7110943008 -1.3003915508 1.0977738586 + 12 H -1.5092352565 0.6595657159 -1.0668440466 + 13 H -2.4515970501 -0.6964469031 -0.4718210160 + 14 H -0.9099217058 -0.9832227304 -1.2644233755 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456296473 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.002 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919279 0.034821 0.045000 0.045018 0.077908 0.078172 + 0.082567 0.082585 0.083940 0.084394 0.106952 0.107012 + 0.133675 0.134514 0.159884 0.160000 0.178704 0.220060 + 0.253982 0.278650 0.283538 0.316447 0.349614 0.349902 + 0.350416 0.351488 0.352708 0.352721 0.352789 0.352855 + 0.354377 0.361878 1.111296 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000027 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00266315 + Step Taken. Stepsize is 0.260899 + + Maximum Tolerance Cnvgd? + Gradient 0.007594 0.000300 NO + Displacement 0.165535 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216488 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41986672 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541129 + C ( 3) 2.630288 1.557528 + C ( 4) 2.939281 2.630288 1.541129 + H ( 5) 1.086080 2.160013 3.545187 4.013117 + H ( 6) 1.084916 2.172630 2.904217 2.770398 1.757685 + H ( 7) 1.086075 2.197077 2.917615 2.981260 1.757808 1.760666 + H ( 8) 2.121415 1.090124 2.150564 3.199269 2.445482 2.436111 + H ( 9) 2.173039 1.086794 2.183887 3.460352 2.457075 3.066946 + H ( 10) 3.460352 2.183887 1.086794 2.173039 4.270370 3.610042 + H ( 11) 3.199269 2.150564 1.090124 2.121415 4.062428 3.695825 + H ( 12) 2.981260 2.917615 2.197077 1.086075 3.983491 2.431128 + H ( 13) 4.013117 3.545187 2.160013 1.086080 5.085661 3.840555 + H ( 14) 2.770398 2.904217 2.172630 1.084916 3.840555 2.700953 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050611 + H ( 9) 2.583909 1.739926 + H ( 10) 3.926257 2.291530 2.734158 + H ( 11) 3.192310 2.939276 2.291530 1.739926 + H ( 12) 3.253356 3.192310 3.926257 2.583909 3.050611 + H ( 13) 3.983491 4.062428 4.270370 2.457075 2.445482 1.757808 + H ( 14) 2.431128 3.695825 3.610042 3.066946 2.436111 1.760666 + H ( 13) + H ( 14) 1.757685 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3336076840 1.82e-01 + 2 -155.4333003350 1.09e-02 + 3 -155.4565320148 2.84e-03 + 4 -155.4580255552 3.56e-04 + 5 -155.4580480358 1.85e-05 + 6 -155.4580481100 2.37e-06 + 7 -155.4580481110 4.28e-07 + 8 -155.4580481111 6.29e-08 + 9 -155.4580481111 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4580481111 + Total energy in the final basis set = -155.4580481111 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0317 -11.0316 -1.0250 -0.9376 -0.8454 -0.7397 + -0.6054 -0.5837 -0.5398 -0.5016 -0.5000 -0.4833 -0.4257 -0.4237 + -0.4127 + -- Virtual -- + 0.6014 0.6126 0.6270 0.6760 0.6974 0.7214 0.7242 0.7466 + 0.7819 0.7966 0.7986 0.8215 0.8548 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177606 + 2 C -0.097190 + 3 C -0.097190 + 4 C -0.177606 + 5 H 0.057578 + 6 H 0.058593 + 7 H 0.055688 + 8 H 0.049534 + 9 H 0.053404 + 10 H 0.053404 + 11 H 0.049534 + 12 H 0.055688 + 13 H 0.057578 + 14 H 0.058593 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0292 + Tot 0.0292 + Quadrupole Moments (Debye-Ang) + XX -26.8824 XY -0.1116 YY -26.5300 + XZ 0.0000 YZ -0.0000 ZZ -27.0173 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5397 XYZ 0.0642 + YYZ -1.6201 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9983 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.2010 XXXY -26.4391 XXYY -56.6742 + XYYY -29.4732 YYYY -64.1033 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0797 XYZZ -11.2922 YYZZ -31.9661 + XZZZ 0.0003 YZZZ -0.0004 ZZZZ -138.5888 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020061 0.0062134 -0.0062134 0.0020061 -0.0000848 -0.0007634 + 2 0.0044315 -0.0199692 0.0199692 -0.0044315 -0.0000086 0.0004251 + 3 -0.0001723 -0.0000714 -0.0000718 -0.0001722 0.0004796 0.0005391 + 7 8 9 10 11 12 + 1 0.0001564 -0.0019858 0.0005501 -0.0005501 0.0019858 -0.0001564 + 2 0.0000627 0.0011794 0.0032473 -0.0032473 -0.0011794 -0.0000627 + 3 -0.0009216 -0.0012110 0.0013577 0.0013577 -0.0012110 -0.0009216 + 13 14 + 1 0.0000848 0.0007634 + 2 0.0000086 -0.0004250 + 3 0.0004796 0.0005391 + Max gradient component = 1.997E-02 + RMS gradient = 4.795E-03 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4337536428 0.3228059860 -0.5973933105 + 2 C 0.7329792631 0.2631116958 0.7738947123 + 3 C -0.7329730749 -0.2630801365 0.7739001774 + 4 C -1.4337479221 -0.3228016085 -0.5973864229 + 5 H 2.4462423168 0.6941924705 -0.4689069785 + 6 H 0.9079819765 0.9996756375 -1.2625651384 + 7 H 1.4906866318 -0.6511115931 -1.0746789989 + 8 H 0.7103196488 1.2865990160 1.1485014647 + 9 H 1.3329033069 -0.3037582843 1.4809102348 + 10 H -1.3328968776 0.3038038580 1.4809046677 + 11 H -0.7103133330 -1.2865600311 1.1485272096 + 12 H -1.4906810736 0.6511065096 -1.0746913967 + 13 H -2.4462365524 -0.6941855455 -0.4688923841 + 14 H -0.9079764825 -0.9996844451 -1.2625450129 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458048111 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.001 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879735 0.018963 0.045000 0.045039 0.066485 0.078349 + 0.082567 0.082586 0.083940 0.084598 0.106958 0.107012 + 0.134514 0.144969 0.159981 0.160000 0.161770 0.207103 + 0.220060 0.259675 0.278960 0.283538 0.317689 0.349614 + 0.350054 0.350416 0.352331 0.352708 0.352724 0.352789 + 0.354055 0.354377 0.361687 1.181085 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001649 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00118563 + Step Taken. Stepsize is 0.224158 + + Maximum Tolerance Cnvgd? + Gradient 0.006552 0.000300 NO + Displacement 0.140505 0.001200 NO + Energy change -0.001752 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.208924 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07332530 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543477 + C ( 3) 2.642466 1.562658 + C ( 4) 2.965872 2.642466 1.543477 + H ( 5) 1.086134 2.165168 3.557516 4.041586 + H ( 6) 1.084354 2.182867 2.936672 2.825746 1.754667 + H ( 7) 1.085329 2.190942 2.912118 2.984939 1.756557 1.759410 + H ( 8) 2.137659 1.088940 2.166708 3.239875 2.462659 2.472274 + H ( 9) 2.155545 1.087538 2.177411 3.450618 2.443240 3.061170 + H ( 10) 3.450618 2.177411 1.087538 2.155545 4.265812 3.607898 + H ( 11) 3.239875 2.166708 1.088940 2.137659 4.093587 3.752826 + H ( 12) 2.984939 2.912118 2.190942 1.085329 3.997350 2.464657 + H ( 13) 4.041586 3.557516 2.165168 1.086134 5.114582 3.893638 + H ( 14) 2.825746 2.936672 2.182867 1.084354 3.893638 2.781564 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056840 + H ( 9) 2.547515 1.740465 + H ( 10) 3.908621 2.283341 2.751776 + H ( 11) 3.229631 2.938604 2.283341 1.740465 + H ( 12) 3.234178 3.229631 3.908621 2.547515 3.056840 + H ( 13) 3.997350 4.093587 4.265812 2.443240 2.462659 1.756557 + H ( 14) 2.464657 3.752826 3.607898 3.061170 2.472274 1.759410 + H ( 13) + H ( 14) 1.754667 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3218303400 1.81e-01 + 2 -155.4339271589 1.09e-02 + 3 -155.4571658454 2.84e-03 + 4 -155.4586649398 3.57e-04 + 5 -155.4586874991 1.88e-05 + 6 -155.4586875754 2.62e-06 + 7 -155.4586875766 4.38e-07 + 8 -155.4586875766 6.23e-08 + 9 -155.4586875766 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4586875766 + Total energy in the final basis set = -155.4586875766 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0232 -0.9379 -0.8450 -0.7404 + -0.6053 -0.5814 -0.5401 -0.5007 -0.5005 -0.4838 -0.4244 -0.4215 + -0.4163 + -- Virtual -- + 0.6056 0.6091 0.6202 0.6771 0.6992 0.7260 0.7263 0.7395 + 0.7814 0.7939 0.7965 0.8216 0.8569 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178121 + 2 C -0.096988 + 3 C -0.096988 + 4 C -0.178121 + 5 H 0.057591 + 6 H 0.057965 + 7 H 0.056228 + 8 H 0.050594 + 9 H 0.052731 + 10 H 0.052731 + 11 H 0.050594 + 12 H 0.056228 + 13 H 0.057591 + 14 H 0.057965 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.8507 XY -0.1079 YY -26.5089 + XZ 0.0000 YZ -0.0000 ZZ -27.0291 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5655 XYZ 0.0818 + YYZ -1.5087 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0201 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.7445 XXXY -27.9292 XXYY -57.3409 + XYYY -30.8856 YYYY -65.4280 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.6389 XYZZ -11.6198 YYZZ -31.8815 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000964 0.0030563 -0.0030563 -0.0000964 0.0000572 0.0005359 + 2 0.0027858 -0.0086293 0.0086293 -0.0027858 0.0000766 -0.0000025 + 3 -0.0006104 0.0005677 0.0005676 -0.0006104 -0.0003711 0.0005145 + 7 8 9 10 11 12 + 1 0.0000763 -0.0004416 0.0009205 -0.0009205 0.0004416 -0.0000763 + 2 0.0004383 0.0002429 0.0013666 -0.0013666 -0.0002429 -0.0004383 + 3 -0.0002139 0.0001305 -0.0000171 -0.0000171 0.0001305 -0.0002139 + 13 14 + 1 -0.0000572 -0.0005359 + 2 -0.0000767 0.0000025 + 3 -0.0003711 0.0005145 + Max gradient component = 8.629E-03 + RMS gradient = 2.140E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4430002497 0.3418472719 -0.5976124693 + 2 C 0.7327729631 0.2711674671 0.7709276020 + 3 C -0.7327667759 -0.2711359666 0.7709332267 + 4 C -1.4429945291 -0.3418428987 -0.5976052012 + 5 H 2.4603041610 0.6976109112 -0.4626582546 + 6 H 0.9359672176 1.0287059731 -1.2661678815 + 7 H 1.4889936802 -0.6307825498 -1.0770022223 + 8 H 0.7240089023 1.2785594169 1.1842989137 + 9 H 1.3358916817 -0.3293251699 1.4479758279 + 10 H -1.3358852636 0.3293700908 1.4479697551 + 11 H -0.7240025740 -1.2785197224 1.1843245040 + 12 H -1.4889881229 0.6307774203 -1.0770142180 + 13 H -2.4602983945 -0.6976038625 -0.4626435877 + 14 H -0.9359617251 -1.0287148520 -1.2661471712 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458687577 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.853794 0.015866 0.045000 0.045179 0.066485 0.077908 + 0.078906 0.082567 0.082611 0.083940 0.084388 0.107012 + 0.107946 0.134514 0.144219 0.160000 0.160000 0.160000 + 0.160031 0.162263 0.210606 0.220060 0.253980 0.279502 + 0.283538 0.338892 0.349614 0.349983 0.350416 0.351645 + 0.352708 0.352727 0.352789 0.354093 0.354377 0.376734 + 1.225032 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001177 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00021256 + Step Taken. Stepsize is 0.070505 + + Maximum Tolerance Cnvgd? + Gradient 0.005816 0.000300 NO + Displacement 0.046324 0.001200 NO + Energy change -0.000639 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.111060 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37934689 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542262 + C ( 3) 2.630695 1.558868 + C ( 4) 2.936007 2.630695 1.542262 + H ( 5) 1.086119 2.162985 3.547121 4.012912 + H ( 6) 1.084931 2.183136 2.926714 2.795464 1.757056 + H ( 7) 1.085720 2.188023 2.894097 2.947308 1.756966 1.760341 + H ( 8) 2.142849 1.088424 2.167874 3.237428 2.467220 2.481880 + H ( 9) 2.153869 1.087918 2.168848 3.433135 2.443310 3.061602 + H ( 10) 3.433135 2.168848 1.087918 2.153869 4.251616 3.586693 + H ( 11) 3.237428 2.167874 1.088424 2.142849 4.090409 3.751077 + H ( 12) 2.947308 2.894097 2.188023 1.085720 3.960412 2.422383 + H ( 13) 4.012912 3.547121 2.162985 1.086119 5.087327 3.861048 + H ( 14) 2.795464 2.926714 2.183136 1.084931 3.861048 2.754545 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059276 + H ( 9) 2.538718 1.742832 + H ( 10) 3.888134 2.275273 2.749795 + H ( 11) 3.222173 2.936995 2.275273 1.742832 + H ( 12) 3.194066 3.222173 3.888134 2.538718 3.059276 + H ( 13) 3.960412 4.090409 4.251616 2.443310 2.467220 1.756966 + H ( 14) 2.422383 3.751077 3.586693 3.061602 2.481880 1.760341 + H ( 13) + H ( 14) 1.757056 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296279081 1.81e-01 + 2 -155.4340843179 1.09e-02 + 3 -155.4572517871 2.84e-03 + 4 -155.4587439708 3.55e-04 + 5 -155.4587662221 1.85e-05 + 6 -155.4587662963 2.42e-06 + 7 -155.4587662973 4.28e-07 + 8 -155.4587662974 6.16e-08 + 9 -155.4587662974 7.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4587662974 + Total energy in the final basis set = -155.4587662974 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0313 -11.0313 -1.0245 -0.9372 -0.8454 -0.7396 + -0.6064 -0.5823 -0.5395 -0.5015 -0.4995 -0.4846 -0.4241 -0.4204 + -0.4174 + -- Virtual -- + 0.6069 0.6103 0.6214 0.6759 0.7006 0.7235 0.7282 0.7383 + 0.7804 0.7948 0.7986 0.8213 0.8599 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177786 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177786 + 5 H 0.057315 + 6 H 0.057887 + 7 H 0.056238 + 8 H 0.050987 + 9 H 0.052477 + 10 H 0.052477 + 11 H 0.050987 + 12 H 0.056238 + 13 H 0.057315 + 14 H 0.057887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8974 XY -0.1283 YY -26.4942 + XZ 0.0000 YZ -0.0000 ZZ -27.0356 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5958 XYZ 0.0897 + YYZ -1.4809 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0553 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.4987 XXXY -27.7601 XXYY -56.6508 + XYYY -30.6487 YYYY -65.5181 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0921 XYZZ -11.5226 YYZZ -31.9284 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -139.1687 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0011730 0.0008289 -0.0008289 0.0011730 0.0000159 -0.0001418 + 2 0.0020154 -0.0047258 0.0047258 -0.0020154 -0.0001479 0.0002132 + 3 -0.0004163 0.0000305 0.0000304 -0.0004162 0.0001759 0.0000799 + 7 8 9 10 11 12 + 1 -0.0000678 -0.0004012 0.0001488 -0.0001488 0.0004012 0.0000678 + 2 -0.0000842 -0.0000603 0.0000573 -0.0000573 0.0000603 0.0000842 + 3 -0.0003323 0.0004526 0.0000098 0.0000098 0.0004526 -0.0003323 + 13 14 + 1 -0.0000159 0.0001418 + 2 0.0001479 -0.0002132 + 3 0.0001759 0.0000799 + Max gradient component = 4.726E-03 + RMS gradient = 1.181E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275158768 0.3424072605 -0.5994162457 + 2 C 0.7297685682 0.2738035221 0.7742700733 + 3 C -0.7297623799 -0.2737719553 0.7742757492 + 4 C -1.4275101568 -0.3424029230 -0.5994089718 + 5 H 2.4470318502 0.6944619911 -0.4717459216 + 6 H 0.9156631286 1.0288033906 -1.2657057203 + 7 H 1.4665199677 -0.6323333728 -1.0760153044 + 8 H 0.7250586011 1.2770398644 1.1963620248 + 9 H 1.3327418628 -0.3378404834 1.4420127362 + 10 H -1.3327354467 0.3378852861 1.4420064935 + 11 H -0.7250522688 -1.2769999307 1.1963875853 + 12 H -1.4665144100 0.6323282629 -1.0760273385 + 13 H -2.4470260867 -0.6944551226 -0.4717313216 + 14 H -0.9156576359 -1.0288122603 -1.2656850150 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458766297 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017286 0.044276 0.077763 0.082570 0.083911 0.110044 + 0.142874 0.159817 0.162141 0.208531 0.249477 0.284133 + 0.347655 0.349750 0.351933 0.352739 0.354204 0.454450 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002443 + Step Taken. Stepsize is 0.016048 + + Maximum Tolerance Cnvgd? + Gradient 0.001692 0.000300 NO + Displacement 0.012889 0.001200 NO + Energy change -0.000079 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.026917 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31164865 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.633703 1.560844 + C ( 4) 2.942716 2.633703 1.542086 + H ( 5) 1.086127 2.163338 3.550226 4.019402 + H ( 6) 1.084851 2.183646 2.929346 2.801520 1.756811 + H ( 7) 1.085532 2.186593 2.896813 2.955452 1.756846 1.760215 + H ( 8) 2.139933 1.088319 2.169997 3.239305 2.463940 2.480108 + H ( 9) 2.154197 1.087827 2.170341 3.435951 2.444590 3.062269 + H ( 10) 3.435951 2.170341 1.087827 2.154197 4.253900 3.590749 + H ( 11) 3.239305 2.169997 1.088319 2.139933 4.093347 3.751950 + H ( 12) 2.955452 2.896813 2.186593 1.085532 3.968171 2.431429 + H ( 13) 4.019402 3.550226 2.163338 1.086127 5.093604 3.867633 + H ( 14) 2.801520 2.929346 2.183646 1.084851 3.867633 2.757560 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056144 + H ( 9) 2.537322 1.743053 + H ( 10) 3.890649 2.278222 2.749365 + H ( 11) 3.222778 2.940685 2.278222 1.743053 + H ( 12) 3.204043 3.222778 3.890649 2.537322 3.056144 + H ( 13) 3.968171 4.093347 4.253900 2.444590 2.463940 1.756846 + H ( 14) 2.431429 3.751950 3.590749 3.062269 2.480108 1.760215 + H ( 13) + H ( 14) 1.756811 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3280992296 1.81e-01 + 2 -155.4340903783 1.09e-02 + 3 -155.4572645114 2.84e-03 + 4 -155.4587578559 3.54e-04 + 5 -155.4587800247 1.86e-05 + 6 -155.4587800994 2.45e-06 + 7 -155.4587801005 4.32e-07 + 8 -155.4587801005 6.22e-08 + 9 -155.4587801005 7.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4587801005 + Total energy in the final basis set = -155.4587801005 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0314 -11.0313 -1.0242 -0.9375 -0.8451 -0.7398 + -0.6062 -0.5820 -0.5398 -0.5012 -0.4998 -0.4843 -0.4243 -0.4202 + -0.4175 + -- Virtual -- + 0.6073 0.6103 0.6200 0.6765 0.7005 0.7240 0.7286 0.7383 + 0.7806 0.7943 0.7981 0.8210 0.8594 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177899 + 2 C -0.097099 + 3 C -0.097099 + 4 C -0.177899 + 5 H 0.057385 + 6 H 0.057937 + 7 H 0.056181 + 8 H 0.050933 + 9 H 0.052562 + 10 H 0.052562 + 11 H 0.050933 + 12 H 0.056181 + 13 H 0.057385 + 14 H 0.057937 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8875 XY -0.1196 YY -26.4929 + XZ 0.0000 YZ -0.0000 ZZ -27.0406 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5869 XYZ 0.0847 + YYZ -1.4856 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0611 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.4609 XXXY -27.8312 XXYY -56.7962 + XYYY -30.7434 YYYY -65.5542 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2203 XYZZ -11.5528 YYZZ -31.9206 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9762 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010176 0.0019916 -0.0019916 0.0010176 0.0000486 0.0000274 + 2 0.0026527 -0.0049323 0.0049323 -0.0026527 -0.0001228 0.0001616 + 3 -0.0002453 0.0001988 0.0001987 -0.0002453 0.0000524 0.0000438 + 7 8 9 10 11 12 + 1 -0.0001564 -0.0000693 0.0001152 -0.0001152 0.0000693 0.0001564 + 2 0.0000184 -0.0000114 0.0001292 -0.0001292 0.0000114 -0.0000184 + 3 -0.0000257 -0.0000205 -0.0000034 -0.0000034 -0.0000205 -0.0000257 + 13 14 + 1 -0.0000486 -0.0000274 + 2 0.0001228 -0.0001616 + 3 0.0000524 0.0000438 + Max gradient component = 4.932E-03 + RMS gradient = 1.320E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4308392370 0.3429326746 -0.5987715928 + 2 C 0.7308541256 0.2737224839 0.7735479401 + 3 C -0.7308479378 -0.2736909315 0.7735536145 + 4 C -1.4308335164 -0.3429283240 -0.5987643067 + 5 H 2.4496842984 0.6966096597 -0.4701653366 + 6 H 0.9194330573 1.0274595566 -1.2671938553 + 7 H 1.4718646780 -0.6325335914 -1.0732852736 + 8 H 0.7269620220 1.2780800308 1.1927001876 + 9 H 1.3327172440 -0.3370610503 1.4429295408 + 10 H -1.3327108281 0.3371058710 1.4429233133 + 11 H -0.7269556914 -1.2780401697 1.1927257688 + 12 H -1.4718591192 0.6325285360 -1.0732973094 + 13 H -2.4496785340 -0.6966027603 -0.4701506926 + 14 H -0.9194275648 -1.0274684561 -1.2671731746 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458780101 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016873 0.032287 0.077712 0.082597 0.083997 0.112204 + 0.143044 0.160607 0.162300 0.211227 0.250343 0.302875 + 0.348447 0.350584 0.352121 0.352742 0.357247 0.491781 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000577 + Step Taken. Stepsize is 0.013145 + + Maximum Tolerance Cnvgd? + Gradient 0.000351 0.000300 NO + Displacement 0.010173 0.001200 NO + Energy change -0.000014 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29121260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542496 + C ( 3) 2.634326 1.560899 + C ( 4) 2.943902 2.634326 1.542496 + H ( 5) 1.086108 2.163931 3.550933 4.020380 + H ( 6) 1.084736 2.184321 2.929056 2.800649 1.756528 + H ( 7) 1.085517 2.186921 2.898836 2.959341 1.756607 1.759922 + H ( 8) 2.139635 1.088326 2.169892 3.239275 2.462973 2.481027 + H ( 9) 2.155129 1.087827 2.170132 3.436599 2.446888 3.063265 + H ( 10) 3.436599 2.170132 1.087827 2.155129 4.254012 3.591493 + H ( 11) 3.239275 2.169892 1.088326 2.139635 4.094271 3.750675 + H ( 12) 2.959341 2.898836 2.186921 1.085517 3.971084 2.434052 + H ( 13) 4.020380 3.550933 2.163931 1.086108 5.094495 3.867163 + H ( 14) 2.800649 2.929056 2.184321 1.084736 3.867163 2.752955 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055933 + H ( 9) 2.537238 1.743327 + H ( 10) 3.892616 2.277987 2.748199 + H ( 11) 3.223415 2.941098 2.277987 1.743327 + H ( 12) 3.210943 3.223415 3.892616 2.537238 3.055933 + H ( 13) 3.971084 4.094271 4.254012 2.446888 2.462973 1.756607 + H ( 14) 2.434052 3.750675 3.591493 3.063265 2.481027 1.759922 + H ( 13) + H ( 14) 1.756528 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3270939139 1.81e-01 + 2 -155.4340907582 1.09e-02 + 3 -155.4572685622 2.84e-03 + 4 -155.4587624708 3.54e-04 + 5 -155.4587846363 1.86e-05 + 6 -155.4587847112 2.47e-06 + 7 -155.4587847123 4.34e-07 + 8 -155.4587847123 6.25e-08 + 9 -155.4587847123 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4587847123 + Total energy in the final basis set = -155.4587847123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5819 -0.5398 -0.5012 -0.4998 -0.4843 -0.4242 -0.4202 + -0.4175 + -- Virtual -- + 0.6074 0.6101 0.6200 0.6765 0.7004 0.7243 0.7286 0.7382 + 0.7805 0.7942 0.7980 0.8209 0.8592 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097072 + 3 C -0.097072 + 4 C -0.177944 + 5 H 0.057383 + 6 H 0.057983 + 7 H 0.056137 + 8 H 0.050913 + 9 H 0.052599 + 10 H 0.052599 + 11 H 0.050913 + 12 H 0.056137 + 13 H 0.057383 + 14 H 0.057983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8885 XY -0.1184 YY -26.4934 + XZ 0.0000 YZ -0.0000 ZZ -27.0368 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5961 XYZ 0.0815 + YYZ -1.4862 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0683 + Hexadecapole Moments (Debye-Ang^3) + XXXX -270.7018 XXXY -27.7845 XXYY -56.8044 + XYYY -30.7105 YYYY -65.5082 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.2536 XYZZ -11.5434 YYZZ -31.9242 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9927 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010073 0.0020075 -0.0020075 0.0010073 0.0000368 0.0001491 + 2 0.0029142 -0.0051612 0.0051613 -0.0029142 -0.0001274 0.0000644 + 3 -0.0004626 0.0005470 0.0005469 -0.0004626 -0.0000313 0.0000213 + 7 8 9 10 11 12 + 1 -0.0001279 -0.0000681 0.0000271 -0.0000271 0.0000681 0.0001279 + 2 0.0000588 0.0000243 0.0000877 -0.0000877 -0.0000243 -0.0000588 + 3 -0.0000188 -0.0001156 0.0000600 0.0000600 -0.0001156 -0.0000188 + 13 14 + 1 -0.0000368 -0.0001491 + 2 0.0001274 -0.0000644 + 3 -0.0000313 0.0000214 + Max gradient component = 5.161E-03 + RMS gradient = 1.394E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4315862192 0.3423601464 -0.5987404570 + 2 C 0.7310251368 0.2733444209 0.7737553314 + 3 C -0.7310189488 -0.2733128643 0.7737609984 + 4 C -1.4315804988 -0.3423557951 -0.5987331823 + 5 H 2.4496295978 0.6984300667 -0.4705509131 + 6 H 0.9192574261 1.0245252723 -1.2686825549 + 7 H 1.4751353897 -0.6336608572 -1.0718510256 + 8 H 0.7272685850 1.2781430371 1.1918693233 + 9 H 1.3320370426 -0.3373732037 1.4439619402 + 10 H -1.3320306260 0.3374180449 1.4439557065 + 11 H -0.7272622545 -1.2781031924 1.1918949060 + 12 H -1.4751298308 0.6336558301 -1.0718630831 + 13 H -2.4496238332 -0.6984231749 -0.4705362334 + 14 H -0.9192519345 -1.0245342013 -1.2686619327 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458784712 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 17 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006887 0.018995 0.078228 0.082589 0.084407 0.114025 + 0.143081 0.169390 0.228220 0.250755 0.344694 0.348500 + 0.350550 0.352446 0.354542 0.390043 0.562704 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001585 + Step Taken. Stepsize is 0.047004 + + Maximum Tolerance Cnvgd? + Gradient 0.000275 0.000300 YES + Displacement 0.031238 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.049960 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27888579 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542646 + C ( 3) 2.634839 1.561152 + C ( 4) 2.944856 2.634839 1.542646 + H ( 5) 1.086120 2.164306 3.551712 4.020594 + H ( 6) 1.084619 2.184641 2.924900 2.793011 1.756463 + H ( 7) 1.085557 2.186880 2.903913 2.969577 1.756423 1.759788 + H ( 8) 2.138608 1.088312 2.170101 3.238954 2.458303 2.483903 + H ( 9) 2.155870 1.087814 2.170022 3.437048 2.451867 3.064269 + H ( 10) 3.437048 2.170022 1.087814 2.155870 4.252757 3.589711 + H ( 11) 3.238954 2.170101 1.088312 2.138608 4.097176 3.744705 + H ( 12) 2.969577 2.903913 2.186880 1.085557 3.977645 2.437981 + H ( 13) 4.020594 3.551712 2.164306 1.086120 5.094430 3.860902 + H ( 14) 2.793011 2.924900 2.184641 1.084619 3.860902 2.732239 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055047 + H ( 9) 2.533709 1.743958 + H ( 10) 3.897446 2.278157 2.747083 + H ( 11) 3.225416 2.942265 2.278157 1.743958 + H ( 12) 3.232027 3.225416 3.897446 2.533709 3.055047 + H ( 13) 3.977645 4.097176 4.252757 2.451867 2.458303 1.756423 + H ( 14) 2.437981 3.744705 3.589711 3.064269 2.483903 1.759788 + H ( 13) + H ( 14) 1.756463 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3265131241 1.81e-01 + 2 -155.4341004292 1.09e-02 + 3 -155.4572796971 2.84e-03 + 4 -155.4587738965 3.54e-04 + 5 -155.4587960143 1.86e-05 + 6 -155.4587960893 2.49e-06 + 7 -155.4587960905 4.36e-07 + 8 -155.4587960905 6.29e-08 + 9 -155.4587960905 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.23s wall 1.00s + SCF energy in the final basis set = -155.4587960905 + Total energy in the final basis set = -155.4587960905 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6062 -0.5818 -0.5399 -0.5012 -0.4998 -0.4842 -0.4242 -0.4203 + -0.4175 + -- Virtual -- + 0.6077 0.6100 0.6197 0.6767 0.7001 0.7247 0.7289 0.7382 + 0.7804 0.7942 0.7976 0.8205 0.8589 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177976 + 2 C -0.097053 + 3 C -0.097053 + 4 C -0.177976 + 5 H 0.057377 + 6 H 0.058080 + 7 H 0.056026 + 8 H 0.050890 + 9 H 0.052656 + 10 H 0.052656 + 11 H 0.050890 + 12 H 0.056026 + 13 H 0.057377 + 14 H 0.058080 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8900 XY -0.1163 YY -26.4923 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6084 XYZ 0.0814 + YYZ -1.4801 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0818 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.1419 XXXY -27.5765 XXYY -56.7574 + XYYY -30.5432 YYYY -65.3284 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3062 XYZZ -11.4945 YYZZ -31.9117 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010693 0.0022168 -0.0022168 0.0010693 0.0000508 0.0001972 + 2 0.0032767 -0.0053803 0.0053803 -0.0032767 -0.0001115 -0.0000492 + 3 -0.0005453 0.0008510 0.0008509 -0.0005452 -0.0000986 0.0000092 + 7 8 9 10 11 12 + 1 -0.0000730 -0.0000088 -0.0000852 0.0000852 0.0000088 0.0000730 + 2 0.0000424 0.0000876 -0.0000205 0.0000205 -0.0000876 -0.0000424 + 3 0.0000299 -0.0003215 0.0000753 0.0000753 -0.0003215 0.0000299 + 13 14 + 1 -0.0000508 -0.0001972 + 2 0.0001115 0.0000492 + 3 -0.0000986 0.0000092 + Max gradient component = 5.380E-03 + RMS gradient = 1.495E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4326419440 0.3399864723 -0.5985645703 + 2 C 0.7316273544 0.2720901185 0.7739242759 + 3 C -0.7316211663 -0.2720585585 0.7739299182 + 4 C -1.4326362236 -0.3399821174 -0.5985573424 + 5 H 2.4477398765 0.7049055560 -0.4718084986 + 6 H 0.9153347551 1.0141207598 -1.2726088221 + 7 H 1.4846536888 -0.6382114113 -1.0663873900 + 8 H 0.7293796650 1.2776119662 1.1902687797 + 9 H 1.3309524997 -0.3393740919 1.4449380138 + 10 H -1.3309460828 0.3394189524 1.4449317401 + 11 H -0.7293733349 -1.2775721532 1.1902943524 + 12 H -1.4846481283 0.6382064925 -1.0663995346 + 13 H -2.4477341120 -0.7048986894 -0.4717936912 + 14 H -0.9153292650 -1.0141297666 -1.2725884074 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458796091 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003493 0.019584 0.080313 0.082627 0.084956 0.114037 + 0.144223 0.161508 0.169417 0.231785 0.251485 0.344609 + 0.348508 0.350730 0.352536 0.354437 0.390472 0.572339 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001265 + Step Taken. Stepsize is 0.053394 + + Maximum Tolerance Cnvgd? + Gradient 0.000507 0.000300 NO + Displacement 0.038437 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054117 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28341670 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542648 + C ( 3) 2.634689 1.561004 + C ( 4) 2.944626 2.634689 1.542648 + H ( 5) 1.086104 2.164064 3.551493 4.019362 + H ( 6) 1.084642 2.184729 2.919606 2.783362 1.756495 + H ( 7) 1.085575 2.186952 2.909077 2.979647 1.756480 1.759828 + H ( 8) 2.138962 1.088309 2.169902 3.238974 2.453743 2.489001 + H ( 9) 2.155675 1.087808 2.169844 3.436766 2.455863 3.064554 + H ( 10) 3.436766 2.169844 1.087808 2.155675 4.250318 3.586350 + H ( 11) 3.238974 2.169902 1.088309 2.138962 4.100107 3.738658 + H ( 12) 2.979647 2.909077 2.186952 1.085575 3.983435 2.440984 + H ( 13) 4.019362 3.551493 2.164064 1.086104 5.092734 3.852641 + H ( 14) 2.783362 2.919606 2.184729 1.084642 3.852642 2.708642 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055265 + H ( 9) 2.528859 1.743934 + H ( 10) 3.902258 2.277729 2.747190 + H ( 11) 3.229012 2.941758 2.277729 1.743934 + H ( 12) 3.253880 3.229012 3.902258 2.528859 3.055265 + H ( 13) 3.983435 4.100107 4.250318 2.455863 2.453743 1.756480 + H ( 14) 2.440984 3.738658 3.586350 3.064554 2.489001 1.759828 + H ( 13) + H ( 14) 1.756495 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267167926 1.81e-01 + 2 -155.4341092045 1.09e-02 + 3 -155.4572880343 2.84e-03 + 4 -155.4587820994 3.54e-04 + 5 -155.4588042028 1.86e-05 + 6 -155.4588042778 2.49e-06 + 7 -155.4588042789 4.35e-07 + 8 -155.4588042790 6.29e-08 + 9 -155.4588042790 7.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4588042790 + Total energy in the final basis set = -155.4588042790 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5819 -0.5400 -0.5012 -0.4997 -0.4842 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6100 0.6197 0.6768 0.6997 0.7250 0.7294 0.7380 + 0.7804 0.7945 0.7972 0.8205 0.8587 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177979 + 2 C -0.097064 + 3 C -0.097064 + 4 C -0.177979 + 5 H 0.057374 + 6 H 0.058142 + 7 H 0.055980 + 8 H 0.050888 + 9 H 0.052659 + 10 H 0.052659 + 11 H 0.050888 + 12 H 0.055980 + 13 H 0.057374 + 14 H 0.058142 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1160 YY -26.4921 + XZ 0.0000 YZ -0.0000 ZZ -27.0351 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6157 XYZ 0.0875 + YYZ -1.4666 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0827 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4628 XXXY -27.3304 XXYY -56.6714 + XYYY -30.3355 YYYY -65.1166 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3426 XYZZ -11.4288 YYZZ -31.8881 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010530 0.0021489 -0.0021489 0.0010530 0.0000107 0.0001347 + 2 0.0031384 -0.0053651 0.0053651 -0.0031384 -0.0000581 -0.0000718 + 3 -0.0005775 0.0008504 0.0008503 -0.0005775 -0.0000759 -0.0000256 + 7 8 9 10 11 12 + 1 -0.0000104 -0.0000138 -0.0001089 0.0001089 0.0000138 0.0000104 + 2 0.0000455 0.0000620 -0.0000608 0.0000608 -0.0000620 -0.0000455 + 3 0.0000303 -0.0002475 0.0000459 0.0000459 -0.0002475 0.0000303 + 13 14 + 1 -0.0000107 -0.0001347 + 2 0.0000581 0.0000718 + 3 -0.0000759 -0.0000257 + Max gradient component = 5.365E-03 + RMS gradient = 1.473E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331810449 0.3372046486 -0.5986253292 + 2 C 0.7320770309 0.2706658278 0.7738860759 + 3 C -0.7320708428 -0.2706342685 0.7738916902 + 4 C -1.4331753247 -0.3372002950 -0.5986181563 + 5 H 2.4447729645 0.7121012190 -0.4731033255 + 6 H 0.9102199620 1.0028363504 -1.2767800193 + 7 H 1.4944486657 -0.6430931760 -1.0609413053 + 8 H 0.7317283462 1.2759756549 1.1907414665 + 9 H 1.3302747300 -0.3422369816 1.4445843998 + 10 H -1.3302683132 0.3422818352 1.4445780692 + 11 H -0.7317220160 -1.2759358326 1.1907670076 + 12 H -1.4944431036 0.6430883651 -1.0609535433 + 13 H -2.4447672003 -0.7120943781 -0.4730883766 + 14 H -0.9102144733 -1.0028454401 -1.2767598303 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804279 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003053 0.019012 0.078738 0.082614 0.084203 0.114166 + 0.143394 0.161663 0.169431 0.221392 0.249489 0.344555 + 0.348623 0.350538 0.352506 0.354459 0.391013 0.521818 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000350 + Step Taken. Stepsize is 0.021166 + + Maximum Tolerance Cnvgd? + Gradient 0.000347 0.000300 NO + Displacement 0.017461 0.001200 NO + Energy change -0.000008 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019602 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29762470 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634229 1.560789 + C ( 4) 2.944005 2.634229 1.542380 + H ( 5) 1.086124 2.163652 3.550973 4.018369 + H ( 6) 1.084696 2.184237 2.917045 2.779249 1.756611 + H ( 7) 1.085622 2.186821 2.910514 2.982596 1.756726 1.760045 + H ( 8) 2.139567 1.088335 2.169839 3.239291 2.452222 2.491307 + H ( 9) 2.154865 1.087829 2.169850 3.436228 2.456437 3.063904 + H ( 10) 3.436228 2.169850 1.087829 2.154865 4.249034 3.584080 + H ( 11) 3.239291 2.169839 1.088335 2.139567 4.101296 3.736638 + H ( 12) 2.982596 2.910514 2.186821 1.085622 3.984812 2.441144 + H ( 13) 4.018369 3.550973 2.163652 1.086124 5.091569 3.849020 + H ( 14) 2.779249 2.917045 2.184237 1.084696 3.849020 2.699843 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055725 + H ( 9) 2.526360 1.743529 + H ( 10) 3.903569 2.277599 2.748076 + H ( 11) 3.230939 2.940996 2.277599 1.743529 + H ( 12) 3.260896 3.230939 3.903569 2.526360 3.055725 + H ( 13) 3.984812 4.101296 4.249034 2.456437 2.452222 1.756726 + H ( 14) 2.441144 3.736638 3.584080 3.063904 2.491307 1.760045 + H ( 13) + H ( 14) 1.756611 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274897096 1.81e-01 + 2 -155.4341117433 1.09e-02 + 3 -155.4572904230 2.84e-03 + 4 -155.4587841395 3.54e-04 + 5 -155.4588062762 1.86e-05 + 6 -155.4588063511 2.49e-06 + 7 -155.4588063522 4.34e-07 + 8 -155.4588063523 6.26e-08 + 9 -155.4588063523 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4588063523 + Total energy in the final basis set = -155.4588063523 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6198 0.6768 0.6995 0.7250 0.7297 0.7379 + 0.7806 0.7946 0.7971 0.8207 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177949 + 2 C -0.097083 + 3 C -0.097083 + 4 C -0.177949 + 5 H 0.057377 + 6 H 0.058143 + 7 H 0.055991 + 8 H 0.050897 + 9 H 0.052624 + 10 H 0.052624 + 11 H 0.050897 + 12 H 0.055991 + 13 H 0.057377 + 14 H 0.058143 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8922 XY -0.1162 YY -26.4920 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6137 XYZ 0.0935 + YYZ -1.4582 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0739 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4993 XXXY -27.2360 XXYY -56.6254 + XYYY -30.2543 YYYY -65.0391 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3431 XYZZ -11.4012 YYZZ -31.8713 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9383 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010395 0.0019685 -0.0019685 0.0010395 0.0000095 0.0000388 + 2 0.0028763 -0.0052101 0.0052101 -0.0028763 -0.0000089 -0.0000332 + 3 -0.0004415 0.0005297 0.0005296 -0.0004415 -0.0000261 0.0000031 + 7 8 9 10 11 12 + 1 0.0000075 -0.0000047 -0.0000372 0.0000372 0.0000047 -0.0000075 + 2 -0.0000004 0.0000272 -0.0000341 0.0000341 -0.0000272 0.0000004 + 3 0.0000090 -0.0000803 0.0000062 0.0000062 -0.0000803 0.0000090 + 13 14 + 1 -0.0000095 -0.0000388 + 2 0.0000089 0.0000332 + 3 -0.0000261 0.0000031 + Max gradient component = 5.210E-03 + RMS gradient = 1.395E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4331014562 0.3361868360 -0.5986916289 + 2 C 0.7321522223 0.2701507990 0.7736222687 + 3 C -0.7321460344 -0.2701192450 0.7736278728 + 4 C -1.4330957358 -0.3361824838 -0.5986844762 + 5 H 2.4433924076 0.7147516858 -0.4735252293 + 6 H 0.9078639329 0.9990328330 -1.2779007695 + 7 H 1.4975277346 -0.6448117252 -1.0591978476 + 8 H 0.7328338751 1.2749016563 1.1918912386 + 9 H 1.3303855706 -0.3435808215 1.4435639983 + 10 H -1.3303791542 0.3436256549 1.4435576409 + 11 H -0.7328275446 -1.2748618112 1.1919167588 + 12 H -1.4975221716 0.6448069489 -1.0592101184 + 13 H -2.4433866437 -0.7147448532 -0.4735102282 + 14 H -0.9078584445 -0.9990419445 -1.2778806563 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806352 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003422 0.017597 0.072722 0.082612 0.083843 0.114058 + 0.142189 0.161732 0.169054 0.210236 0.248808 0.343515 + 0.348603 0.350388 0.352447 0.355121 0.383457 0.487771 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000032 + Step Taken. Stepsize is 0.002687 + + Maximum Tolerance Cnvgd? + Gradient 0.000098 0.000300 YES + Displacement 0.001744 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002474 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30228780 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578415 1.81e-01 + 2 -155.4341121572 1.09e-02 + 3 -155.4572906999 2.84e-03 + 4 -155.4587843004 3.54e-04 + 5 -155.4588064516 1.86e-05 + 6 -155.4588065264 2.48e-06 + 7 -155.4588065275 4.33e-07 + 8 -155.4588065276 6.24e-08 + 9 -155.4588065276 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4588065276 + Total energy in the final basis set = -155.4588065276 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806528 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 -15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003409 0.017121 0.069691 0.082651 0.083844 0.113917 + 0.142125 0.162558 0.168599 0.210892 0.248232 0.341357 + 0.348526 0.350406 0.352636 0.356093 0.380733 0.482761 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001033 + + Maximum Tolerance Cnvgd? + Gradient 0.000011 0.000300 YES + Displacement 0.000701 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Final energy is -155.458806527587 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087834 +H 1 1.088336 2 106.466601 +C 1 1.542294 2 108.777766 3 115.707536 0 +H 4 1.084746 1 111.292330 2 -175.798192 0 +H 4 1.085612 1 111.454235 2 63.082791 0 +H 4 1.086116 1 109.571098 2 -56.377128 0 +C 1 1.560720 2 108.709184 3 -116.913066 0 +H 8 1.087834 1 108.709184 2 98.926823 0 +H 8 1.088336 1 108.675833 2 -16.564528 0 +C 8 1.542294 1 116.177392 2 -138.036598 0 +H 11 1.084746 8 111.292330 1 61.201039 0 +H 11 1.085612 8 111.454235 1 -59.917978 0 +H 11 1.086116 8 109.571098 1 -179.377897 0 +$end + +PES scan, value: -15.0000 energy: -155.4588065276 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542294 + C ( 3) 2.634066 1.560720 + C ( 4) 2.943751 2.634066 1.542294 + H ( 5) 1.086116 2.163461 3.550741 4.018109 + H ( 6) 1.084746 2.184116 2.916930 2.779137 1.756663 + H ( 7) 1.085612 2.186785 2.910281 2.982143 1.756800 1.760103 + H ( 8) 2.139860 1.088336 2.169825 3.239460 2.452342 2.491636 + H ( 9) 2.154574 1.087834 2.169889 3.436065 2.455939 3.063668 + H ( 10) 3.436065 2.169889 1.087834 2.154574 4.248858 3.583774 + H ( 11) 3.239460 2.169825 1.088336 2.139860 4.101281 3.736912 + H ( 12) 2.982143 2.910281 2.186785 1.085612 3.984404 2.440713 + H ( 13) 4.018109 3.550741 2.163461 1.086116 5.091289 3.848889 + H ( 14) 2.779137 2.916930 2.184116 1.084746 3.848889 2.700095 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.055953 + H ( 9) 2.526150 1.743284 + H ( 10) 3.903344 2.277598 2.748450 + H ( 11) 3.231247 2.940660 2.277598 1.743284 + H ( 12) 3.260194 3.231247 3.903344 2.526150 3.055953 + H ( 13) 3.984404 4.101281 4.248858 2.455939 2.452342 1.756800 + H ( 14) 2.440713 3.736912 3.583774 3.063668 2.491636 1.760103 + H ( 13) + H ( 14) 1.756663 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3277578589 1.81e-01 + 2 -155.4341121746 1.09e-02 + 3 -155.4572907173 2.84e-03 + 4 -155.4587843178 3.54e-04 + 5 -155.4588064690 1.86e-05 + 6 -155.4588065438 2.48e-06 + 7 -155.4588065450 4.33e-07 + 8 -155.4588065450 6.24e-08 + 9 -155.4588065450 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4588065450 + Total energy in the final basis set = -155.4588065450 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6995 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177938 + 2 C -0.097093 + 3 C -0.097093 + 4 C -0.177938 + 5 H 0.057381 + 6 H 0.058128 + 7 H 0.056011 + 8 H 0.050903 + 9 H 0.052607 + 10 H 0.052607 + 11 H 0.050903 + 12 H 0.056011 + 13 H 0.057381 + 14 H 0.058128 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8918 XY -0.1164 YY -26.4922 + XZ 0.0000 YZ -0.0000 ZZ -27.0367 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6111 XYZ 0.0954 + YYZ -1.4568 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0695 + Hexadecapole Moments (Debye-Ang^3) + XXXX -271.4598 XXXY -27.2371 XXYY -56.6199 + XYYY -30.2545 YYYY -65.0406 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3375 XYZZ -11.4000 YYZZ -31.8684 + XZZZ 0.0003 YZZZ -0.0005 ZZZZ -138.9364 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010094 0.0019079 -0.0019079 0.0010094 -0.0000035 0.0000005 + 2 0.0027435 -0.0051344 0.0051344 -0.0027435 -0.0000012 -0.0000003 + 3 -0.0003936 0.0004071 0.0004070 -0.0003936 -0.0000010 -0.0000054 + 7 8 9 10 11 12 + 1 0.0000024 -0.0000022 -0.0000055 0.0000055 0.0000022 -0.0000024 + 2 0.0000052 -0.0000008 -0.0000037 0.0000037 0.0000008 -0.0000052 + 3 0.0000015 -0.0000072 -0.0000013 -0.0000013 -0.0000072 0.0000015 + 13 14 + 1 0.0000035 -0.0000005 + 2 0.0000012 0.0000003 + 3 -0.0000010 -0.0000054 + Max gradient component = 5.134E-03 + RMS gradient = 1.360E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4329649315 0.3362123828 -0.5987388710 + 2 C 0.7321080637 0.2701713780 0.7735258719 + 3 C -0.7321018758 -0.2701398259 0.7735314764 + 4 C -1.4329592110 -0.3362080315 -0.5987317177 + 5 H 2.4432711388 0.7146676066 -0.4734342499 + 6 H 0.9077373391 0.9993183355 -1.2777818691 + 7 H 1.4971899007 -0.6447086518 -1.0594146628 + 8 H 0.7329097913 1.2746645490 1.1924141917 + 9 H 1.3305591575 -0.3436575151 1.4431916190 + 10 H -1.3305527414 0.3437023411 1.4431852601 + 11 H -0.7329034606 -1.2746246936 1.1924397073 + 12 H -1.4971843378 0.6447038712 -1.0594269315 + 13 H -2.4432653749 -0.7146607720 -0.4734192504 + 14 H -0.9077318505 -0.9993274448 -1.2777617504 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806545 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -15.000 0.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.066031 0.077764 + 0.077772 0.082400 0.082400 0.084054 0.084054 0.107855 + 0.107856 0.124470 0.135093 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220123 0.220123 0.267595 + 0.283166 0.283166 0.350057 0.350057 0.350642 0.350642 + 0.352654 0.352654 0.353247 0.353247 0.354270 0.354270 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03656694 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.02993124 + Step Taken. Stepsize is 0.253307 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253307 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.787181 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.49174453 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542272 + C ( 3) 2.631617 1.560707 + C ( 4) 2.913322 2.631617 1.542272 + H ( 5) 1.086121 2.163450 3.548806 3.993824 + H ( 6) 1.084741 2.184070 2.892866 2.806024 1.756670 + H ( 7) 1.085619 2.186765 2.928277 2.877478 1.756818 1.760115 + H ( 8) 2.063719 1.088341 2.169955 3.288653 2.373135 2.395180 + H ( 9) 2.225161 1.087836 2.165468 3.393233 2.532546 3.112761 + H ( 10) 3.393233 2.165468 1.087836 2.225161 4.206692 3.492369 + H ( 11) 3.288653 2.169955 1.088341 2.063719 4.148565 3.762550 + H ( 12) 2.877478 2.928277 2.186765 1.085619 3.909539 2.368834 + H ( 13) 3.993824 3.548806 2.163450 1.086121 5.070928 3.859227 + H ( 14) 2.806024 2.892866 2.184070 1.084741 3.859227 2.867130 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 2.998806 + H ( 9) 2.618179 1.745444 + H ( 10) 3.893180 2.272120 2.739403 + H ( 11) 3.325889 2.941859 2.272120 1.745444 + H ( 12) 3.032099 3.325889 3.893180 2.618179 2.998806 + H ( 13) 3.909539 4.148565 4.206692 2.532546 2.373135 1.756818 + H ( 14) 2.368834 3.762550 3.492369 3.112761 2.395180 1.760115 + H ( 13) + H ( 14) 1.756670 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000176 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3318656441 1.82e-01 + 2 -155.4277703571 1.09e-02 + 3 -155.4509402914 2.84e-03 + 4 -155.4524366596 3.50e-04 + 5 -155.4524582666 1.89e-05 + 6 -155.4524583448 2.44e-06 + 7 -155.4524583459 5.05e-07 + 8 -155.4524583460 8.22e-08 + 9 -155.4524583460 9.28e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4524583460 + Total energy in the final basis set = -155.4524583460 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0368 -11.0364 -11.0315 -11.0314 -1.0246 -0.9373 -0.8456 -0.7387 + -0.6070 -0.5820 -0.5402 -0.5037 -0.4983 -0.4862 -0.4232 -0.4188 + -0.4125 + -- Virtual -- + 0.6006 0.6087 0.6197 0.6681 0.7091 0.7209 0.7212 0.7450 + 0.7798 0.7969 0.8045 0.8222 0.8619 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176779 + 2 C -0.098635 + 3 C -0.098635 + 4 C -0.176779 + 5 H 0.057235 + 6 H 0.059590 + 7 H 0.054350 + 8 H 0.049496 + 9 H 0.054743 + 10 H 0.054743 + 11 H 0.049496 + 12 H 0.054350 + 13 H 0.057235 + 14 H 0.059590 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9784 XY -0.0037 YY -26.4254 + XZ 0.0000 YZ -0.0000 ZZ -27.0157 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6304 XYZ -0.0015 + YYZ -1.6140 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0275 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.6960 XXXY -29.0168 XXYY -55.9904 + XYYY -31.9100 YYYY -66.6358 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5822 XYZZ -12.3060 YYZZ -32.3920 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0069930 0.0082560 -0.0082560 0.0069930 -0.0000432 0.0010601 + 2 0.0181966 -0.0254274 0.0254274 -0.0181966 -0.0000400 0.0000121 + 3 0.0003389 0.0019481 0.0019476 0.0003392 0.0000558 -0.0020441 + 7 8 9 10 11 12 + 1 -0.0013614 0.0043251 -0.0065153 0.0065153 -0.0043251 0.0013614 + 2 -0.0009291 0.0028868 0.0012906 -0.0012904 -0.0028871 0.0009292 + 3 0.0020469 -0.0107716 0.0084260 0.0084261 -0.0107715 0.0020469 + 13 14 + 1 0.0000432 -0.0010601 + 2 0.0000400 -0.0000121 + 3 0.0000558 -0.0020441 + Max gradient component = 2.543E-02 + RMS gradient = 8.074E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4032681233 0.3907802652 -0.6032390098 + 2 C 0.7508999150 0.2123970142 0.7828338539 + 3 C -0.7508937236 -0.2123652776 0.7828383197 + 4 C -1.4032624046 -0.3907760033 -0.6032307855 + 5 H 2.4302078225 0.7229708577 -0.4819797818 + 6 H 0.8774270875 1.1336783986 -1.1933726089 + 7 H 1.4159848987 -0.5416678444 -1.1590693304 + 8 H 0.8298353536 1.2145206532 1.1999699990 + 9 H 1.2941318572 -0.4486568034 1.4546181549 + 10 H -1.2941254366 0.4487018560 1.4546097024 + 11 H -0.8298290199 -1.2144806479 1.1999943558 + 12 H -1.4159793697 0.5416610882 -1.1590795849 + 13 H -2.4302020626 -0.7229641925 -0.4819646226 + 14 H -0.8774215703 -1.1336858345 -1.1933498379 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.452458346 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.487 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.938351 0.045000 0.045000 0.059890 0.066031 0.077772 + 0.078044 0.082400 0.082405 0.084054 0.084467 0.107856 + 0.107862 0.135093 0.150586 0.160000 0.191062 0.220123 + 0.226659 0.268726 0.283166 0.284099 0.350057 0.350254 + 0.350642 0.351270 0.352654 0.352654 0.353247 0.353274 + 0.354270 0.354421 1.077029 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00048210 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00393597 + Step Taken. Stepsize is 0.158593 + + Maximum Tolerance Cnvgd? + Gradient 0.024437 0.000300 NO + Displacement 0.116163 0.001200 NO + Energy change 0.006348 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.187537 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18128350 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543899 + C ( 3) 2.642665 1.563433 + C ( 4) 2.942277 2.642665 1.543899 + H ( 5) 1.086166 2.164584 3.557151 4.021791 + H ( 6) 1.084197 2.173705 2.890866 2.830336 1.757452 + H ( 7) 1.085861 2.201082 2.957401 2.919153 1.754750 1.759869 + H ( 8) 2.090035 1.089390 2.154888 3.297511 2.400431 2.410034 + H ( 9) 2.201361 1.086784 2.184036 3.405900 2.503460 3.087197 + H ( 10) 3.405900 2.184036 1.086784 2.201361 4.220247 3.481501 + H ( 11) 3.297511 2.154888 1.089390 2.090035 4.149034 3.766547 + H ( 12) 2.919153 2.957401 2.201082 1.085861 3.952402 2.409477 + H ( 13) 4.021791 3.557151 2.164584 1.086166 5.097358 3.885646 + H ( 14) 2.830336 2.890866 2.173705 1.084197 3.885646 2.895895 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.027795 + H ( 9) 2.607224 1.742421 + H ( 10) 3.919232 2.266393 2.790399 + H ( 11) 3.366708 2.899139 2.266393 1.742421 + H ( 12) 3.069075 3.366708 3.919232 2.607224 3.027795 + H ( 13) 3.952402 4.149034 4.220247 2.503460 2.400431 1.754750 + H ( 14) 2.409477 3.766547 3.481501 3.087197 2.410034 1.759869 + H ( 13) + H ( 14) 1.757452 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000175 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3221607736 1.81e-01 + 2 -155.4300991020 1.09e-02 + 3 -155.4533260786 2.84e-03 + 4 -155.4548275732 3.53e-04 + 5 -155.4548496737 1.87e-05 + 6 -155.4548497501 2.49e-06 + 7 -155.4548497512 4.57e-07 + 8 -155.4548497513 6.84e-08 + 9 -155.4548497513 8.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4548497513 + Total energy in the final basis set = -155.4548497513 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0317 -11.0316 -1.0233 -0.9375 -0.8454 -0.7393 + -0.6064 -0.5812 -0.5398 -0.5013 -0.4995 -0.4854 -0.4239 -0.4211 + -0.4129 + -- Virtual -- + 0.6003 0.6070 0.6208 0.6737 0.7035 0.7187 0.7230 0.7461 + 0.7796 0.7948 0.8009 0.8234 0.8605 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177225 + 2 C -0.098037 + 3 C -0.098037 + 4 C -0.177225 + 5 H 0.057488 + 6 H 0.058858 + 7 H 0.055183 + 8 H 0.049696 + 9 H 0.054037 + 10 H 0.054037 + 11 H 0.049696 + 12 H 0.055183 + 13 H 0.057488 + 14 H 0.058858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8976 XY -0.0734 YY -26.4709 + XZ 0.0000 YZ -0.0000 ZZ -27.0233 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6262 XYZ 0.0698 + YYZ -1.5190 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0045 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.6737 XXXY -29.2209 XXYY -56.7754 + XYYY -32.0355 YYYY -66.4330 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.1648 XYZZ -12.3456 YYZZ -32.2051 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.3071 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0029733 0.0080132 -0.0080132 0.0029733 0.0001453 0.0000140 + 2 0.0109829 -0.0252433 0.0252434 -0.0109829 -0.0003261 -0.0002933 + 3 -0.0005101 0.0017035 0.0017030 -0.0005099 -0.0001922 0.0002487 + 7 8 9 10 11 12 + 1 0.0002831 -0.0000237 -0.0023673 0.0023673 0.0000237 -0.0002831 + 2 -0.0000227 0.0027533 0.0029021 -0.0029020 -0.0027534 0.0000227 + 3 -0.0001601 -0.0062207 0.0051310 0.0051310 -0.0062206 -0.0001601 + 13 14 + 1 -0.0001453 -0.0000140 + 2 0.0003261 0.0002933 + 3 -0.0001922 0.0002487 + Max gradient component = 2.524E-02 + RMS gradient = 6.623E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4183799425 0.3904564721 -0.6029577181 + 2 C 0.7536810697 0.2075017946 0.7784639987 + 3 C -0.7536748797 -0.2074701446 0.7784683685 + 4 C -1.4183742237 -0.3904522049 -0.6029494951 + 5 H 2.4437751400 0.7237035447 -0.4715525243 + 6 H 0.8904748616 1.1417543315 -1.1794569034 + 7 H 1.4400754798 -0.5300939659 -1.1784659992 + 8 H 0.8169945780 1.1974245031 1.2288130633 + 9 H 1.3171437559 -0.4601110671 1.4249174789 + 10 H -1.3171373454 0.4601555310 1.4249088073 + 11 H -0.8169882344 -1.1973839260 1.2288370770 + 12 H -1.4400699575 0.5300868250 -1.1784760159 + 13 H -2.4437693769 -0.7236966725 -0.4715373460 + 14 H -0.8904693392 -1.1417614916 -1.1794339681 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.454849751 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922190 0.032845 0.045000 0.045001 0.066031 0.077772 + 0.077908 0.082400 0.082407 0.084054 0.084616 0.107837 + 0.107856 0.135093 0.137203 0.159973 0.160000 0.197269 + 0.220123 0.242340 0.272687 0.283166 0.297017 0.350057 + 0.350294 0.350642 0.351990 0.352654 0.352659 0.353247 + 0.353382 0.354270 0.357583 1.105012 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000022 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00301038 + Step Taken. Stepsize is 0.284815 + + Maximum Tolerance Cnvgd? + Gradient 0.008101 0.000300 NO + Displacement 0.183998 0.001200 NO + Energy change -0.002391 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.237040 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27839580 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541682 + C ( 3) 2.638879 1.561598 + C ( 4) 2.937311 2.638879 1.541682 + H ( 5) 1.086133 2.160617 3.552482 4.017071 + H ( 6) 1.085073 2.174472 2.899169 2.844879 1.757003 + H ( 7) 1.085581 2.196566 2.941683 2.894827 1.757553 1.760506 + H ( 8) 2.123986 1.089552 2.153860 3.317275 2.432061 2.456885 + H ( 9) 2.165941 1.086701 2.189002 3.388684 2.462058 3.064461 + H ( 10) 3.388684 2.189002 1.086701 2.165941 4.211844 3.455691 + H ( 11) 3.317275 2.153860 1.089552 2.123986 4.156613 3.798103 + H ( 12) 2.894827 2.941683 2.196566 1.085581 3.933229 2.403169 + H ( 13) 4.017071 3.552482 2.160617 1.086133 5.092466 3.896008 + H ( 14) 2.844879 2.899169 2.174472 1.085073 3.896008 2.934354 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.051551 + H ( 9) 2.560407 1.738616 + H ( 10) 3.891873 2.264832 2.841933 + H ( 11) 3.393479 2.862417 2.264832 1.738616 + H ( 12) 3.022970 3.393479 3.891873 2.560407 3.051551 + H ( 13) 3.933229 4.156613 4.211844 2.462058 2.432061 1.757553 + H ( 14) 2.403169 3.798103 3.455691 3.064461 2.456885 1.760506 + H ( 13) + H ( 14) 1.757003 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000174 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283588539 1.81e-01 + 2 -155.4321729173 1.09e-02 + 3 -155.4553689570 2.84e-03 + 4 -155.4568649302 3.58e-04 + 5 -155.4568875485 1.86e-05 + 6 -155.4568876236 2.52e-06 + 7 -155.4568876247 4.34e-07 + 8 -155.4568876248 6.13e-08 + 9 -155.4568876248 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4568876248 + Total energy in the final basis set = -155.4568876248 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0315 -11.0314 -1.0239 -0.9378 -0.8453 -0.7394 + -0.6067 -0.5820 -0.5389 -0.5014 -0.4994 -0.4853 -0.4242 -0.4226 + -0.4134 + -- Virtual -- + 0.6010 0.6079 0.6224 0.6756 0.7029 0.7221 0.7237 0.7411 + 0.7814 0.7949 0.8003 0.8248 0.8615 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177423 + 2 C -0.097741 + 3 C -0.097741 + 4 C -0.177423 + 5 H 0.057458 + 6 H 0.057681 + 7 H 0.056425 + 8 H 0.050616 + 9 H 0.052984 + 10 H 0.052984 + 11 H 0.050616 + 12 H 0.056425 + 13 H 0.057458 + 14 H 0.057681 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0379 + Tot 0.0379 + Quadrupole Moments (Debye-Ang) + XX -26.8631 XY -0.1268 YY -26.4919 + XZ 0.0000 YZ -0.0000 ZZ -27.0462 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5876 XYZ 0.1534 + YYZ -1.4247 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0034 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.2919 XXXY -29.8091 XXYY -56.7420 + XYYY -32.5136 YYYY -67.0856 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0728 XYZZ -12.2924 YYZZ -32.0753 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2711 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007266 0.0038303 -0.0038303 0.0007266 -0.0000577 -0.0006275 + 2 0.0024291 -0.0164697 0.0164697 -0.0024291 0.0001228 0.0002538 + 3 0.0004330 -0.0011175 -0.0011178 0.0004331 0.0002990 0.0006441 + 7 8 9 10 11 12 + 1 0.0001766 -0.0017595 0.0008826 -0.0008826 0.0017595 -0.0001766 + 2 0.0001434 0.0014813 0.0031183 -0.0031182 -0.0014814 -0.0001434 + 3 -0.0007489 -0.0012551 0.0017455 0.0017455 -0.0012550 -0.0007489 + 13 14 + 1 0.0000577 0.0006275 + 2 -0.0001228 -0.0002538 + 3 0.0002990 0.0006441 + Max gradient component = 1.647E-02 + RMS gradient = 3.878E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4132804453 0.3994960993 -0.6035344306 + 2 C 0.7513575903 0.2124146440 0.7761904232 + 3 C -0.7513514014 -0.2123830392 0.7761948896 + 4 C -1.4132747267 -0.3994918436 -0.6035260298 + 5 H 2.4421195372 0.7206757801 -0.4693048967 + 6 H 0.8946970315 1.1628080516 -1.1743317596 + 7 H 1.4201682817 -0.5174170430 -1.1846615021 + 8 H 0.8162582192 1.1756423726 1.2812673862 + 9 H 1.3372661804 -0.4804714380 1.3741361507 + 10 H -1.3372597877 0.4805148952 1.3741270822 + 11 H -0.8162518581 -1.1756007559 1.2812909679 + 12 H -1.4201627611 0.5174097794 -1.1846712737 + 13 H -2.4421137730 -0.7206688629 -0.4692897786 + 14 H -0.8946915072 -1.1628151100 -1.1743084052 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456887625 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.002 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.878372 0.018366 0.045000 0.045003 0.077772 0.078121 + 0.082400 0.082415 0.084054 0.084765 0.107856 0.108013 + 0.135093 0.146471 0.159996 0.160000 0.160959 0.213293 + 0.220123 0.252568 0.273331 0.283166 0.296955 0.350057 + 0.350338 0.350642 0.352639 0.352654 0.352780 0.353247 + 0.354055 0.354270 0.357958 1.185194 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001804 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00127408 + Step Taken. Stepsize is 0.239794 + + Maximum Tolerance Cnvgd? + Gradient 0.006877 0.000300 NO + Displacement 0.145769 0.001200 NO + Energy change -0.002038 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.207889 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06142904 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543871 + C ( 3) 2.646220 1.564539 + C ( 4) 2.952270 2.646220 1.543871 + H ( 5) 1.086100 2.164662 3.560444 4.032189 + H ( 6) 1.084747 2.183508 2.926730 2.888514 1.754933 + H ( 7) 1.084978 2.192124 2.931261 2.884964 1.756164 1.759266 + H ( 8) 2.144111 1.088581 2.167094 3.350069 2.454349 2.494531 + H ( 9) 2.148237 1.087525 2.179923 3.369018 2.447275 3.057540 + H ( 10) 3.369018 2.179923 1.087525 2.148237 4.201126 3.441152 + H ( 11) 3.350069 2.167094 1.088581 2.144111 4.180757 3.845067 + H ( 12) 2.884964 2.931261 2.192124 1.084978 3.931246 2.424085 + H ( 13) 4.032189 3.560444 2.164662 1.086100 5.107576 3.933288 + H ( 14) 2.888514 2.926730 2.183508 1.084747 3.933288 3.004330 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061712 + H ( 9) 2.525703 1.740008 + H ( 10) 3.861267 2.262997 2.857454 + H ( 11) 3.424998 2.851565 2.262997 1.740008 + H ( 12) 2.985880 3.424998 3.861267 2.525703 3.061712 + H ( 13) 3.931246 4.180757 4.201126 2.447275 2.454349 1.756164 + H ( 14) 2.424085 3.845067 3.441152 3.057540 2.494531 1.759266 + H ( 13) + H ( 14) 1.754933 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3193808795 1.81e-01 + 2 -155.4329005780 1.09e-02 + 3 -155.4561079600 2.84e-03 + 4 -155.4576078205 3.57e-04 + 5 -155.4576304190 1.89e-05 + 6 -155.4576304955 2.64e-06 + 7 -155.4576304967 4.41e-07 + 8 -155.4576304968 6.16e-08 + 9 -155.4576304968 7.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4576304968 + Total energy in the final basis set = -155.4576304968 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0315 -11.0314 -1.0227 -0.9377 -0.8452 -0.7399 + -0.6063 -0.5806 -0.5391 -0.5008 -0.4998 -0.4855 -0.4238 -0.4203 + -0.4166 + -- Virtual -- + 0.6054 0.6062 0.6172 0.6759 0.7033 0.7237 0.7291 0.7344 + 0.7807 0.7933 0.7990 0.8242 0.8617 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.097433 + 3 C -0.097433 + 4 C -0.177865 + 5 H 0.057480 + 6 H 0.057040 + 7 H 0.057096 + 8 H 0.051607 + 9 H 0.052075 + 10 H 0.052075 + 11 H 0.051607 + 12 H 0.057096 + 13 H 0.057480 + 14 H 0.057040 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0384 + Tot 0.0384 + Quadrupole Moments (Debye-Ang) + XX -26.8465 XY -0.1287 YY -26.4911 + XZ 0.0000 YZ -0.0000 ZZ -27.0412 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6631 XYZ 0.1999 + YYZ -1.3705 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0426 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.9079 XXXY -31.1571 XXYY -57.1453 + XYYY -33.8156 YYYY -68.5507 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.3370 XYZZ -12.4930 YYZZ -32.1326 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.2900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009823 0.0009985 -0.0009985 -0.0009823 -0.0000242 0.0001984 + 2 -0.0002663 -0.0040315 0.0040315 0.0002663 0.0001330 -0.0001186 + 3 -0.0004720 0.0002840 0.0002840 -0.0004720 -0.0003222 0.0005283 + 7 8 9 10 11 12 + 1 0.0002803 -0.0007514 0.0008896 -0.0008896 0.0007514 -0.0002803 + 2 0.0004801 0.0002753 0.0012506 -0.0012506 -0.0002753 -0.0004801 + 3 -0.0004219 0.0003170 0.0000868 0.0000868 0.0003170 -0.0004219 + 13 14 + 1 0.0000242 -0.0001984 + 2 -0.0001330 0.0001186 + 3 -0.0003222 0.0005283 + Max gradient component = 4.031E-03 + RMS gradient = 1.038E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4158052712 0.4177070599 -0.6032247626 + 2 C 0.7502988069 0.2213795519 0.7759396758 + 3 C -0.7502926178 -0.2213479521 0.7759443196 + 4 C -1.4157995525 -0.4177027980 -0.6032160002 + 5 H 2.4500530181 0.7204804154 -0.4680443051 + 6 H 0.9137467905 1.1922932606 -1.1729881163 + 7 H 1.4081397748 -0.4960078309 -1.1882412704 + 8 H 0.8273893612 1.1611790953 1.3198532414 + 9 H 1.3375182790 -0.5022873930 1.3364664919 + 10 H -1.3375118988 0.5023301035 1.3364569912 + 11 H -0.8273829866 -1.1611367138 1.3198765402 + 12 H -1.4081342555 0.4960004963 -1.1882506222 + 13 H -2.4500472536 -0.7204734733 -0.4680291886 + 14 H -0.9137412661 -1.1923002925 -1.1729641711 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457630497 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.001 0.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.846416 0.015623 0.045000 0.045021 0.066031 0.077772 + 0.078254 0.082400 0.082423 0.084054 0.084572 0.107856 + 0.108071 0.145663 0.160000 0.160000 0.160000 0.160007 + 0.162156 0.215113 0.220123 0.242962 0.273410 0.283166 + 0.308957 0.350057 0.350300 0.352105 0.352654 0.352663 + 0.353247 0.354270 0.354277 0.357738 1.236530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001235 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00020844 + Step Taken. Stepsize is 0.078298 + + Maximum Tolerance Cnvgd? + Gradient 0.005902 0.000300 NO + Displacement 0.046307 0.001200 NO + Energy change -0.000743 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.110668 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36590898 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541782 + C ( 3) 2.635221 1.561272 + C ( 4) 2.925368 2.635221 1.541782 + H ( 5) 1.086154 2.161378 3.550516 4.005855 + H ( 6) 1.085368 2.184678 2.921087 2.867584 1.757095 + H ( 7) 1.085280 2.186344 2.910458 2.844831 1.757190 1.760551 + H ( 8) 2.148087 1.088028 2.170200 3.349761 2.457567 2.504614 + H ( 9) 2.144308 1.087984 2.171587 3.349051 2.443388 3.057190 + H ( 10) 3.349051 2.171587 1.087984 2.144308 4.185438 3.420029 + H ( 11) 3.349761 2.170200 1.088028 2.148087 4.179339 3.847329 + H ( 12) 2.844831 2.910458 2.186344 1.085280 3.892518 2.386158 + H ( 13) 4.005855 3.550516 2.161378 1.086154 5.082228 3.908346 + H ( 14) 2.867584 2.921087 2.184678 1.085368 3.908346 2.992398 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061616 + H ( 9) 2.512721 1.741983 + H ( 10) 3.834638 2.260357 2.856625 + H ( 11) 3.417164 2.850795 2.260357 1.741983 + H ( 12) 2.937922 3.417164 3.834638 2.512721 3.061616 + H ( 13) 3.892518 4.179339 4.185438 2.443388 2.457567 1.757190 + H ( 14) 2.386158 3.847329 3.420029 3.057190 2.504614 1.760551 + H ( 13) + H ( 14) 1.757095 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000173 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287642864 1.81e-01 + 2 -155.4330405047 1.09e-02 + 3 -155.4561870484 2.84e-03 + 4 -155.4576798352 3.56e-04 + 5 -155.4577021625 1.85e-05 + 6 -155.4577022369 2.45e-06 + 7 -155.4577022380 4.30e-07 + 8 -155.4577022380 6.05e-08 + 9 -155.4577022380 7.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 1.00s + SCF energy in the final basis set = -155.4577022380 + Total energy in the final basis set = -155.4577022380 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0313 -11.0312 -1.0241 -0.9374 -0.8454 -0.7392 + -0.6073 -0.5818 -0.5387 -0.5017 -0.4987 -0.4860 -0.4238 -0.4194 + -0.4172 + -- Virtual -- + 0.6055 0.6079 0.6194 0.6752 0.7044 0.7211 0.7308 0.7341 + 0.7804 0.7943 0.8010 0.8239 0.8637 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177515 + 2 C -0.097580 + 3 C -0.097580 + 4 C -0.177515 + 5 H 0.057272 + 6 H 0.056883 + 7 H 0.057213 + 8 H 0.051938 + 9 H 0.051788 + 10 H 0.051788 + 11 H 0.051938 + 12 H 0.057213 + 13 H 0.057272 + 14 H 0.056883 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0369 + Tot 0.0369 + Quadrupole Moments (Debye-Ang) + XX -26.8844 XY -0.1406 YY -26.4779 + XZ 0.0000 YZ -0.0000 ZZ -27.0554 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6790 XYZ 0.2182 + YYZ -1.3626 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0768 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9579 XXXY -31.0765 XXYY -56.5298 + XYYY -33.6905 YYYY -68.7745 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.8166 XYZZ -12.3774 YYZZ -32.1733 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.6764 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003906 -0.0006854 0.0006854 0.0003906 -0.0000093 -0.0003064 + 2 -0.0008546 0.0002990 -0.0002990 0.0008546 -0.0000443 0.0002121 + 3 0.0001915 -0.0005555 -0.0005555 0.0001915 0.0002621 0.0000462 + 7 8 9 10 11 12 + 1 -0.0001230 -0.0003793 0.0001679 -0.0001679 0.0003793 0.0001230 + 2 -0.0001801 -0.0000770 0.0000370 -0.0000370 0.0000770 0.0001801 + 3 -0.0002655 0.0004068 -0.0000856 -0.0000856 0.0004068 -0.0002655 + 13 14 + 1 0.0000093 0.0003064 + 2 0.0000443 -0.0002121 + 3 0.0002621 0.0000462 + Max gradient component = 8.546E-04 + RMS gradient = 3.429E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4010258330 0.4202147715 -0.6040954630 + 2 C 0.7477305314 0.2242839317 0.7786226514 + 3 C -0.7477243416 -0.2242522787 0.7786273518 + 4 C -1.4010201145 -0.4202105268 -0.6040866558 + 5 H 2.4381023551 0.7161958889 -0.4752592473 + 6 H 0.8982290336 1.1965751925 -1.1719715506 + 7 H 1.3827130729 -0.4959460994 -1.1855991662 + 8 H 0.8316923024 1.1576274127 1.3314555499 + 9 H 1.3340184990 -0.5103504500 1.3266082529 + 10 H -1.3340121224 0.5103929651 1.3265985910 + 11 H -0.8316859241 -1.1575848012 1.3314787797 + 12 H -1.3827075525 0.4959388174 -1.1856085252 + 13 H -2.4380965928 -0.7161890901 -0.4752442195 + 14 H -0.8982235089 -1.1965822042 -1.1719475256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457702238 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016466 0.044923 0.078604 0.082458 0.083856 0.109092 + 0.143304 0.159942 0.162756 0.201331 0.245597 0.278852 + 0.346436 0.350002 0.351822 0.352668 0.354149 0.427675 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003614 + Step Taken. Stepsize is 0.013273 + + Maximum Tolerance Cnvgd? + Gradient 0.002707 0.000300 NO + Displacement 0.008555 0.001200 NO + Energy change -0.000072 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.046201 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.22263426 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542354 + C ( 3) 2.640815 1.563504 + C ( 4) 2.938942 2.640815 1.542354 + H ( 5) 1.086151 2.162633 3.555697 4.019145 + H ( 6) 1.085155 2.186168 2.928149 2.882804 1.756434 + H ( 7) 1.085008 2.185754 2.915846 2.859807 1.756533 1.760151 + H ( 8) 2.145622 1.087899 2.172719 3.354487 2.455189 2.503561 + H ( 9) 2.144950 1.087953 2.172234 3.353435 2.444798 3.058304 + H ( 10) 3.353435 2.172234 1.087953 2.144950 4.188834 3.427549 + H ( 11) 3.354487 2.172719 1.087899 2.145622 4.183849 3.853144 + H ( 12) 2.859807 2.915846 2.185754 1.085008 3.908053 2.404714 + H ( 13) 4.019145 3.555697 2.162633 1.086151 5.095044 3.924283 + H ( 14) 2.882804 2.928149 2.186168 1.085155 3.924283 3.006228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058950 + H ( 9) 2.512069 1.742077 + H ( 10) 3.839333 2.261633 2.854995 + H ( 11) 3.421561 2.854580 2.261633 1.742077 + H ( 12) 2.953592 3.421561 3.839333 2.512069 3.058950 + H ( 13) 3.908053 4.183849 4.188834 2.444798 2.455189 1.756533 + H ( 14) 2.404714 3.853144 3.427549 3.058304 2.503561 1.760151 + H ( 13) + H ( 14) 1.756434 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3249456018 1.81e-01 + 2 -155.4330347026 1.09e-02 + 3 -155.4561998310 2.84e-03 + 4 -155.4576953599 3.55e-04 + 5 -155.4577176627 1.87e-05 + 6 -155.4577177380 2.53e-06 + 7 -155.4577177392 4.36e-07 + 8 -155.4577177392 6.12e-08 + 9 -155.4577177392 7.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4577177392 + Total energy in the final basis set = -155.4577177392 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0314 -11.0313 -1.0235 -0.9377 -0.8452 -0.7395 + -0.6070 -0.5812 -0.5391 -0.5012 -0.4993 -0.4858 -0.4238 -0.4192 + -0.4175 + -- Virtual -- + 0.6062 0.6072 0.6174 0.6758 0.7041 0.7223 0.7315 0.7333 + 0.7805 0.7937 0.7999 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177706 + 2 C -0.097524 + 3 C -0.097524 + 4 C -0.177706 + 5 H 0.057382 + 6 H 0.056946 + 7 H 0.057150 + 8 H 0.051906 + 9 H 0.051845 + 10 H 0.051845 + 11 H 0.051906 + 12 H 0.057150 + 13 H 0.057382 + 14 H 0.056946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.8689 XY -0.1299 YY -26.4760 + XZ 0.0000 YZ -0.0000 ZZ -27.0572 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6737 XYZ 0.2126 + YYZ -1.3627 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0731 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.6719 XXXY -31.3376 XXYY -56.8373 + XYYY -33.9724 YYYY -68.9619 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0602 XYZZ -12.4700 YYZZ -32.1614 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.4170 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001225 0.0001273 -0.0001273 -0.0001225 0.0000304 0.0000446 + 2 -0.0000825 0.0003582 -0.0003582 0.0000825 -0.0000298 0.0000710 + 3 0.0001076 -0.0001103 -0.0001102 0.0001076 -0.0000024 0.0000249 + 7 8 9 10 11 12 + 1 -0.0000725 0.0000237 0.0000482 -0.0000482 -0.0000237 0.0000725 + 2 0.0000351 -0.0000241 0.0000166 -0.0000166 0.0000241 -0.0000351 + 3 0.0000684 -0.0000402 -0.0000481 -0.0000481 -0.0000402 0.0000684 + 13 14 + 1 -0.0000304 -0.0000446 + 2 0.0000298 -0.0000710 + 3 -0.0000024 0.0000249 + Max gradient component = 3.582E-04 + RMS gradient = 1.020E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4074443742 0.4224398478 -0.6033354792 + 2 C 0.7487556059 0.2247509361 0.7772097528 + 3 C -0.7487494166 -0.2247193111 0.7772144629 + 4 C -1.4074386557 -0.4224355879 -0.6033266256 + 5 H 2.4440708405 0.7186130966 -0.4713854470 + 6 H 0.9073298070 1.1983741055 -1.1737499792 + 7 H 1.3918138820 -0.4937533925 -1.1843580229 + 8 H 0.8332040510 1.1588711986 1.3284017297 + 9 H 1.3333288614 -0.5098723147 1.3269783601 + 10 H -1.3333224846 0.5099148371 1.3269687077 + 11 H -0.8331976737 -1.1588286476 1.3284249847 + 12 H -1.3918083612 0.4937461350 -1.1843673355 + 13 H -2.4440650769 -0.7186062212 -0.4713703694 + 14 H -0.9073242828 -1.1983811525 -1.1737259155 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457717739 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015901 0.043567 0.078649 0.082461 0.083781 0.109759 + 0.143032 0.160038 0.161957 0.207696 0.247340 0.286987 + 0.348536 0.350436 0.351773 0.352653 0.352654 0.355323 + 0.481198 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000243 + Step Taken. Stepsize is 0.006824 + + Maximum Tolerance Cnvgd? + Gradient 0.000561 0.000300 NO + Displacement 0.004668 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010394 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.23340945 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542690 + C ( 3) 2.640125 1.563062 + C ( 4) 2.936777 2.640125 1.542690 + H ( 5) 1.086121 2.162956 3.555141 4.017042 + H ( 6) 1.085091 2.186329 2.926665 2.879157 1.756327 + H ( 7) 1.085066 2.186579 2.916267 2.858896 1.756375 1.759948 + H ( 8) 2.145830 1.087962 2.172069 3.353341 2.455313 2.503669 + H ( 9) 2.145991 1.087949 2.172187 3.353596 2.446245 3.058992 + H ( 10) 3.353596 2.172187 1.087949 2.145991 4.188823 3.427345 + H ( 11) 3.353341 2.172069 1.087962 2.145830 4.183249 3.851308 + H ( 12) 2.858896 2.916267 2.186579 1.085066 3.906666 2.402015 + H ( 13) 4.017042 3.555141 2.162956 1.086121 5.093050 3.920859 + H ( 14) 2.879157 2.926665 2.186329 1.085091 3.920859 3.001134 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059537 + H ( 9) 2.513660 1.742058 + H ( 10) 3.840386 2.261262 2.854434 + H ( 11) 3.420975 2.854530 2.261262 1.742058 + H ( 12) 2.954143 3.420975 3.840386 2.513660 3.059537 + H ( 13) 3.906666 4.183249 4.188823 2.446245 2.455313 1.756375 + H ( 14) 2.402015 3.851308 3.427345 3.058992 2.503669 1.759948 + H ( 13) + H ( 14) 1.756327 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3245926144 1.81e-01 + 2 -155.4330352047 1.09e-02 + 3 -155.4562009931 2.84e-03 + 4 -155.4576965963 3.56e-04 + 5 -155.4577189318 1.87e-05 + 6 -155.4577190071 2.53e-06 + 7 -155.4577190083 4.35e-07 + 8 -155.4577190083 6.11e-08 + 9 -155.4577190083 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4577190083 + Total energy in the final basis set = -155.4577190083 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0373 -11.0313 -11.0313 -1.0235 -0.9375 -0.8453 -0.7395 + -0.6070 -0.5812 -0.5389 -0.5013 -0.4992 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6178 0.6756 0.7042 0.7223 0.7313 0.7332 + 0.7804 0.7937 0.8001 0.8237 0.8630 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177701 + 2 C -0.097510 + 3 C -0.097510 + 4 C -0.177701 + 5 H 0.057352 + 6 H 0.056976 + 7 H 0.057123 + 8 H 0.051888 + 9 H 0.051872 + 10 H 0.051872 + 11 H 0.051888 + 12 H 0.057123 + 13 H 0.057352 + 14 H 0.056976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8727 XY -0.1310 YY -26.4770 + XZ 0.0000 YZ -0.0000 ZZ -27.0529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6812 XYZ 0.2105 + YYZ -1.3651 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0799 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.4600 XXXY -31.2569 XXYY -56.7828 + XYYY -33.8935 YYYY -68.8874 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0291 XYZZ -12.4490 YYZZ -32.1691 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5220 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000250 -0.0000589 0.0000589 -0.0000250 0.0000007 0.0000669 + 2 0.0000228 -0.0000167 0.0000167 -0.0000228 -0.0000496 0.0000138 + 3 -0.0000861 0.0000868 0.0000868 -0.0000861 -0.0000242 0.0000124 + 7 8 9 10 11 12 + 1 -0.0000352 -0.0000504 0.0000164 -0.0000164 0.0000504 0.0000352 + 2 0.0000349 0.0000110 0.0000449 -0.0000449 -0.0000110 -0.0000349 + 3 -0.0000387 0.0000042 0.0000457 0.0000457 0.0000042 -0.0000387 + 13 14 + 1 -0.0000007 -0.0000669 + 2 0.0000496 -0.0000138 + 3 -0.0000242 0.0000124 + Max gradient component = 8.680E-05 + RMS gradient = 4.294E-05 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4065807007 0.4215513692 -0.6035624301 + 2 C 0.7486361460 0.2243801772 0.7777869886 + 3 C -0.7486299564 -0.2243485407 0.7777916914 + 4 C -1.4065749822 -0.4215471137 -0.6035535945 + 5 H 2.4429835897 0.7187766996 -0.4724675933 + 6 H 0.9054680545 1.1965889385 -1.1741982408 + 7 H 1.3917273839 -0.4948194440 -1.1844341623 + 8 H 0.8328559922 1.1590908261 1.3281366304 + 9 H 1.3331381673 -0.5095864072 1.3284997567 + 10 H -1.3331317899 0.5096289598 1.3284901100 + 11 H -0.8328496150 -1.1590482804 1.3281598896 + 12 H -1.3917218632 0.4948121850 -1.1844434963 + 13 H -2.4429778265 -0.7187698456 -0.4724525128 + 14 H -0.9054625304 -1.1965959943 -1.1741742130 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719008 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015404 0.032547 0.078407 0.082449 0.083779 0.111858 + 0.143040 0.160939 0.168618 0.204822 0.247284 0.338146 + 0.348878 0.351143 0.351979 0.353221 0.379817 0.477877 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000078 + Step Taken. Stepsize is 0.004584 + + Maximum Tolerance Cnvgd? + Gradient 0.000166 0.000300 YES + Displacement 0.003086 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.24490873 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489122 1.81e-01 + 2 -155.4330381037 1.09e-02 + 3 -155.4562019192 2.84e-03 + 4 -155.4576972401 3.56e-04 + 5 -155.4577195685 1.87e-05 + 6 -155.4577196437 2.52e-06 + 7 -155.4577196448 4.35e-07 + 8 -155.4577196449 6.11e-08 + 9 -155.4577196449 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4577196449 + Total energy in the final basis set = -155.4577196449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719645 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 0.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006451 0.017532 0.079664 0.082697 0.083787 0.114343 + 0.143027 0.161272 0.172490 0.212359 0.249650 0.348577 + 0.349055 0.351082 0.351917 0.355229 0.412921 0.625613 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000237 + Step Taken. Stepsize is 0.018727 + + Maximum Tolerance Cnvgd? + Gradient 0.000132 0.000300 YES + Displacement 0.012542 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Final energy is -155.457719644871 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087947 +H 1 1.087965 2 106.383104 +C 1 1.542526 2 108.084575 3 115.842488 0 +H 4 1.085091 1 111.441278 2 62.712895 0 +H 4 1.085107 1 111.409198 2 -176.087876 0 +H 4 1.086137 1 109.500228 2 -56.696606 0 +C 1 1.563011 2 108.731843 3 -116.922930 0 +H 8 1.087947 1 108.731843 2 115.373653 0 +H 8 1.087965 1 108.712351 2 -0.050559 0 +C 8 1.542526 1 116.425487 2 -122.313186 0 +H 11 1.085091 8 111.441278 1 -59.938641 0 +H 11 1.085107 8 111.409198 1 61.260588 0 +H 11 1.086137 8 109.500228 1 -179.348141 0 +$end + +PES scan, value: 0.0000 energy: -155.4577196449 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542526 + C ( 3) 2.639759 1.563011 + C ( 4) 2.935962 2.639759 1.542526 + H ( 5) 1.086137 2.162778 3.554839 4.016267 + H ( 6) 1.085107 2.186049 2.925575 2.877178 1.756461 + H ( 7) 1.085091 2.186436 2.916324 2.858922 1.756431 1.760043 + H ( 8) 2.145575 1.087965 2.172043 3.352902 2.454657 2.503571 + H ( 9) 2.145903 1.087947 2.172282 3.353415 2.446475 3.058850 + H ( 10) 3.353415 2.172282 1.087947 2.145903 4.188482 3.426584 + H ( 11) 3.352902 2.172043 1.087965 2.145575 4.183157 3.850160 + H ( 12) 2.858922 2.916324 2.186436 1.085091 3.906402 2.400744 + H ( 13) 4.016267 3.554839 2.162778 1.086137 5.092322 3.919141 + H ( 14) 2.877178 2.925575 2.186049 1.085107 3.919141 2.997956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059332 + H ( 9) 2.513204 1.742129 + H ( 10) 3.840624 2.261431 2.854567 + H ( 11) 3.420615 2.854753 2.261431 1.742129 + H ( 12) 2.955426 3.420615 3.840624 2.513204 3.059332 + H ( 13) 3.906402 4.183157 4.188482 2.446475 2.454657 1.756431 + H ( 14) 2.400744 3.850160 3.426584 3.058850 2.503571 1.760043 + H ( 13) + H ( 14) 1.756461 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000172 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3250489294 1.81e-01 + 2 -155.4330381209 1.09e-02 + 3 -155.4562019364 2.84e-03 + 4 -155.4576972573 3.56e-04 + 5 -155.4577195857 1.87e-05 + 6 -155.4577196608 2.52e-06 + 7 -155.4577196620 4.35e-07 + 8 -155.4577196621 6.11e-08 + 9 -155.4577196621 7.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4577196621 + Total energy in the final basis set = -155.4577196621 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0373 -11.0313 -11.0313 -1.0236 -0.9375 -0.8453 -0.7394 + -0.6070 -0.5813 -0.5389 -0.5013 -0.4991 -0.4859 -0.4237 -0.4193 + -0.4175 + -- Virtual -- + 0.6061 0.6071 0.6179 0.6756 0.7042 0.7221 0.7313 0.7333 + 0.7804 0.7937 0.8002 0.8237 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177684 + 2 C -0.097517 + 3 C -0.097517 + 4 C -0.177684 + 5 H 0.057347 + 6 H 0.056983 + 7 H 0.057110 + 8 H 0.051885 + 9 H 0.051877 + 10 H 0.051877 + 11 H 0.051885 + 12 H 0.057110 + 13 H 0.057347 + 14 H 0.056983 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0374 + Tot 0.0374 + Quadrupole Moments (Debye-Ang) + XX -26.8731 XY -0.1314 YY -26.4765 + XZ 0.0000 YZ -0.0000 ZZ -27.0546 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6802 XYZ 0.2117 + YYZ -1.3648 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0811 + Hexadecapole Moments (Debye-Ang^3) + XXXX -266.3944 XXXY -31.2158 XXYY -56.7586 + XYYY -33.8567 YYYY -68.8539 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -70.0166 XYZZ -12.4390 YYZZ -32.1639 + XZZZ 0.0004 YZZZ -0.0005 ZZZZ -140.5193 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000325 -0.0000257 0.0000257 0.0000325 0.0000147 0.0000222 + 2 0.0000219 -0.0000631 0.0000631 -0.0000219 -0.0000516 0.0000270 + 3 -0.0000040 0.0000024 0.0000024 -0.0000040 0.0000006 0.0000236 + 7 8 9 10 11 12 + 1 -0.0000394 -0.0000487 0.0000290 -0.0000290 0.0000487 0.0000394 + 2 0.0000035 0.0000264 0.0000428 -0.0000428 -0.0000264 -0.0000035 + 3 -0.0000378 -0.0000184 0.0000336 0.0000336 -0.0000184 -0.0000378 + 13 14 + 1 -0.0000147 -0.0000222 + 2 0.0000516 -0.0000270 + 3 0.0000006 0.0000236 + Max gradient component = 6.312E-05 + RMS gradient = 3.167E-05 + Gradient time: CPU 1.62 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4062820521 0.4211280241 -0.6035427575 + 2 C 0.7486603199 0.2242096964 0.7778124199 + 3 C -0.7486541304 -0.2241780594 0.7778171193 + 4 C -1.4062763336 -0.4211237683 -0.6035339304 + 5 H 2.4424603101 0.7192655674 -0.4726149732 + 6 H 0.9043284602 1.1954585604 -1.1744305775 + 7 H 1.3921269339 -0.4956103952 -1.1838986566 + 8 H 0.8330553401 1.1590844977 1.3278613608 + 9 H 1.3331579159 -0.5097203431 1.3285741549 + 10 H -1.3331515385 0.5097628971 1.3285645055 + 11 H -0.8330489630 -1.1590419575 1.3278846200 + 12 H -1.3921214130 0.4956031468 -1.1839080060 + 13 H -2.4424545469 -0.7192587164 -0.4725998831 + 14 H -0.9043229361 -1.1954656208 -1.1744065725 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457719662 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 -0.000 15.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 37 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052694 0.065867 0.077710 + 0.077710 0.082327 0.082327 0.084093 0.084093 0.108181 + 0.108181 0.124738 0.135306 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.160000 0.220144 0.220144 0.265740 + 0.282964 0.282964 0.350489 0.350489 0.350509 0.350509 + 0.352629 0.352629 0.353842 0.353842 0.353861 0.353861 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03462956 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03175060 + Step Taken. Stepsize is 0.253375 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.780103 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21097516 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542524 + C ( 3) 2.638241 1.563144 + C ( 4) 2.951344 2.638241 1.542524 + H ( 5) 1.086137 2.162778 3.553588 4.027830 + H ( 6) 1.085112 2.186104 2.902552 2.963619 1.756436 + H ( 7) 1.085067 2.186349 2.935572 2.814348 1.756431 1.760047 + H ( 8) 2.070066 1.087951 2.172467 3.394684 2.375762 2.407930 + H ( 9) 2.216870 1.087942 2.168111 3.301384 2.523195 3.108751 + H ( 10) 3.301384 2.168111 1.087942 2.216870 4.137648 3.326717 + H ( 11) 3.394684 2.172467 1.087951 2.070066 4.223751 3.862705 + H ( 12) 2.814348 2.935572 2.186349 1.085067 3.880725 2.444431 + H ( 13) 4.027830 3.553588 2.162778 1.086137 5.101529 3.977508 + H ( 14) 2.963619 2.902552 2.186104 1.085112 3.977508 3.209758 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.002878 + H ( 9) 2.605300 1.743970 + H ( 10) 3.816204 2.256053 2.846542 + H ( 11) 3.509652 2.856491 2.256053 1.743970 + H ( 12) 2.774016 3.509652 3.816204 2.605300 3.002878 + H ( 13) 3.880725 4.223751 4.137648 2.523195 2.375762 1.756431 + H ( 14) 2.444431 3.862705 3.326717 3.108751 2.407930 1.760047 + H ( 13) + H ( 14) 1.756436 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3271394191 1.81e-01 + 2 -155.4287377302 1.09e-02 + 3 -155.4519072292 2.84e-03 + 4 -155.4534057268 3.51e-04 + 5 -155.4534275522 1.89e-05 + 6 -155.4534276300 2.55e-06 + 7 -155.4534276312 4.83e-07 + 8 -155.4534276313 7.42e-08 + 9 -155.4534276313 8.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4534276313 + Total energy in the final basis set = -155.4534276313 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0316 -11.0315 -1.0237 -0.9381 -0.8448 -0.7392 + -0.6071 -0.5811 -0.5398 -0.5014 -0.4999 -0.4867 -0.4201 -0.4200 + -0.4152 + -- Virtual -- + 0.6035 0.6044 0.6180 0.6694 0.7090 0.7254 0.7256 0.7409 + 0.7791 0.7941 0.7985 0.8237 0.8641 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177185 + 2 C -0.098504 + 3 C -0.098504 + 4 C -0.177185 + 5 H 0.057384 + 6 H 0.058392 + 7 H 0.055504 + 8 H 0.050443 + 9 H 0.053967 + 10 H 0.053967 + 11 H 0.050443 + 12 H 0.055504 + 13 H 0.057384 + 14 H 0.058392 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0462 + Tot 0.0462 + Quadrupole Moments (Debye-Ang) + XX -26.9276 XY -0.0140 YY -26.3777 + XZ 0.0000 YZ -0.0000 ZZ -27.0767 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5884 XYZ 0.1013 + YYZ -1.3358 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0241 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9957 XXXY -33.3448 XXYY -57.1243 + XYYY -35.9650 YYYY -71.9685 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5276 XYZZ -13.3806 YYZZ -32.7291 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.2377 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040698 0.0058581 -0.0058581 0.0040698 -0.0000016 0.0014653 + 2 0.0157105 -0.0203610 0.0203610 -0.0157105 -0.0000811 0.0001069 + 3 0.0024999 -0.0013703 -0.0013707 0.0025002 0.0000605 -0.0019558 + 7 8 9 10 11 12 + 1 -0.0010241 0.0043639 -0.0060619 0.0060619 -0.0043639 0.0010241 + 2 -0.0008130 0.0039950 0.0007487 -0.0007485 -0.0039952 0.0008131 + 3 0.0020659 -0.0103204 0.0090203 0.0090203 -0.0103203 0.0020659 + 13 14 + 1 0.0000016 -0.0014653 + 2 0.0000811 -0.0001069 + 3 0.0000605 -0.0019558 + Max gradient component = 2.036E-02 + RMS gradient = 6.875E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3952290983 0.4805763632 -0.6005006720 + 2 C 0.7639043224 0.1652724945 0.7711381128 + 3 C -0.7638981351 -0.1652409898 0.7711416490 + 4 C -1.3952233787 -0.4805720471 -0.6004906703 + 5 H 2.4437273141 0.7311738218 -0.4680394276 + 6 H 0.9066651304 1.3242331811 -1.0769634081 + 7 H 1.3362841098 -0.3716805063 -1.2694950670 + 8 H 0.9210701413 1.0915895288 1.3196579794 + 9 H 1.2839100182 -0.6142128197 1.3239625319 + 10 H -1.2839036424 0.6142552824 1.3239507944 + 11 H -0.9210637670 -1.0915471512 1.3196799306 + 12 H -1.3362786181 0.3716715613 -1.2695019788 + 13 H -2.4437215493 -0.7311668801 -0.4680241011 + 14 H -0.9066595733 -1.3242383094 -1.0769368498 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.453427631 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.517 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.939285 0.044998 0.045000 0.059968 0.065867 0.077710 + 0.077730 0.082327 0.082331 0.084093 0.084499 0.108181 + 0.108182 0.135306 0.151085 0.160000 0.195617 0.220144 + 0.222532 0.265782 0.282964 0.283224 0.350489 0.350499 + 0.350509 0.351316 0.352629 0.352629 0.353842 0.353845 + 0.353861 0.354041 1.075530 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00044361 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00385080 + Step Taken. Stepsize is 0.158029 + + Maximum Tolerance Cnvgd? + Gradient 0.023163 0.000300 NO + Displacement 0.115322 0.001200 NO + Energy change 0.004292 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.163127 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.21991074 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543429 + C ( 3) 2.636388 1.562765 + C ( 4) 2.945545 2.636388 1.543429 + H ( 5) 1.086149 2.164031 3.552497 4.022598 + H ( 6) 1.084861 2.174447 2.883876 2.948628 1.757968 + H ( 7) 1.085575 2.199257 2.948305 2.816896 1.755210 1.760122 + H ( 8) 2.097824 1.089006 2.156213 3.391655 2.406346 2.423492 + H ( 9) 2.194523 1.086899 2.186528 3.303714 2.497987 3.083786 + H ( 10) 3.303714 2.186528 1.086899 2.194523 4.145928 3.300419 + H ( 11) 3.391655 2.156213 1.089006 2.097824 4.217040 3.847500 + H ( 12) 2.816896 2.948305 2.199257 1.085575 3.882419 2.440610 + H ( 13) 4.022598 3.552497 2.164031 1.086149 5.096881 3.962812 + H ( 14) 2.948628 2.883876 2.174447 1.084861 3.962812 3.197949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.032534 + H ( 9) 2.594647 1.741721 + H ( 10) 3.824691 2.260447 2.895682 + H ( 11) 3.533803 2.808818 2.260447 1.741721 + H ( 12) 2.770896 3.533803 3.824691 2.594647 3.032534 + H ( 13) 3.882419 4.217040 4.145928 2.497987 2.406346 1.755210 + H ( 14) 2.440610 3.847500 3.300419 3.083786 2.423492 1.760122 + H ( 13) + H ( 14) 1.757968 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000166 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3235830153 1.81e-01 + 2 -155.4311582358 1.09e-02 + 3 -155.4543393130 2.84e-03 + 4 -155.4558378151 3.54e-04 + 5 -155.4558599846 1.87e-05 + 6 -155.4558600599 2.52e-06 + 7 -155.4558600611 4.37e-07 + 8 -155.4558600611 6.17e-08 + 9 -155.4558600611 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.46s wall 0.00s + SCF energy in the final basis set = -155.4558600611 + Total energy in the final basis set = -155.4558600611 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0314 -11.0313 -1.0236 -0.9375 -0.8450 -0.7396 + -0.6068 -0.5810 -0.5396 -0.5007 -0.4996 -0.4853 -0.4219 -0.4208 + -0.4163 + -- Virtual -- + 0.6042 0.6062 0.6197 0.6744 0.7028 0.7225 0.7249 0.7430 + 0.7794 0.7924 0.7986 0.8233 0.8631 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177380 + 2 C -0.097905 + 3 C -0.097905 + 4 C -0.177380 + 5 H 0.057251 + 6 H 0.057623 + 7 H 0.056257 + 8 H 0.050778 + 9 H 0.053375 + 10 H 0.053375 + 11 H 0.050778 + 12 H 0.056257 + 13 H 0.057251 + 14 H 0.057623 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.8944 XY -0.0969 YY -26.4443 + XZ 0.0000 YZ -0.0000 ZZ -27.0532 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6263 XYZ 0.1637 + YYZ -1.2744 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0382 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.7024 XXXY -32.9526 XXYY -57.1227 + XYYY -35.4715 YYYY -71.3720 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4934 XYZZ -13.1597 YYZZ -32.7248 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.4233 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0020253 0.0049876 -0.0049876 0.0020253 0.0000797 -0.0000272 + 2 0.0080413 -0.0204631 0.0204631 -0.0080413 -0.0003709 -0.0001931 + 3 0.0006706 -0.0005783 -0.0005787 0.0006707 -0.0000185 0.0001413 + 7 8 9 10 11 12 + 1 0.0002849 0.0001577 -0.0017357 0.0017357 -0.0001577 -0.0002849 + 2 -0.0000800 0.0035193 0.0026288 -0.0026287 -0.0035194 0.0000800 + 3 -0.0002738 -0.0057350 0.0057939 0.0057939 -0.0057349 -0.0002738 + 13 14 + 1 -0.0000797 0.0000272 + 2 0.0003709 0.0001931 + 3 -0.0000185 0.0001413 + Max gradient component = 2.046E-02 + RMS gradient = 5.356E-03 + Gradient time: CPU 1.50 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3938904276 0.4755394366 -0.6015583690 + 2 C 0.7649135002 0.1596109941 0.7720320617 + 3 C -0.7649073126 -0.1595794717 0.7720354860 + 4 C -1.3938847083 -0.4755351417 -0.6015484676 + 5 H 2.4423163803 0.7277773361 -0.4715666294 + 6 H 0.8966268448 1.3239254716 -1.0597004616 + 7 H 1.3364242608 -0.3653039687 -1.2857757751 + 8 H 0.9084812830 1.0710176202 1.3505299467 + 9 H 1.3066040307 -0.6237080279 1.2957996540 + 10 H -1.3065976644 0.6237499323 1.2957877359 + 11 H -0.9084748981 -1.0709746305 1.3505514858 + 12 H -1.3364187747 0.3652947010 -1.2857825604 + 13 H -2.4423106167 -0.7277704642 -0.4715513707 + 14 H -0.8966212819 -1.3239302577 -1.0596739128 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455860061 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922761 0.031824 0.045000 0.045007 0.065867 0.077708 + 0.077710 0.082323 0.082327 0.084093 0.084654 0.108181 + 0.108181 0.135306 0.139581 0.159988 0.160000 0.209962 + 0.220144 0.240261 0.265729 0.282964 0.286244 0.350489 + 0.350498 0.350509 0.352034 0.352629 0.352629 0.353842 + 0.353847 0.353861 0.356492 1.103331 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00313632 + Step Taken. Stepsize is 0.295456 + + Maximum Tolerance Cnvgd? + Gradient 0.008041 0.000300 NO + Displacement 0.187230 0.001200 NO + Energy change -0.002432 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244020 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20267859 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542243 + C ( 3) 2.637727 1.561917 + C ( 4) 2.953814 2.637727 1.542243 + H ( 5) 1.086178 2.163963 3.553894 4.029374 + H ( 6) 1.085378 2.175107 2.897049 2.976761 1.756684 + H ( 7) 1.084989 2.194522 2.936619 2.806534 1.757336 1.760181 + H ( 8) 2.132960 1.089194 2.154588 3.410606 2.442918 2.470921 + H ( 9) 2.158726 1.086825 2.188899 3.283737 2.460842 3.060008 + H ( 10) 3.283737 2.188899 1.086825 2.158726 4.137550 3.273433 + H ( 11) 3.410606 2.154588 1.089194 2.132960 4.226348 3.873384 + H ( 12) 2.806534 2.936619 2.194522 1.084989 3.874937 2.454787 + H ( 13) 4.029374 3.553894 2.163963 1.086178 5.102783 3.984852 + H ( 14) 2.976761 2.897049 2.175107 1.085378 3.984852 3.246260 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056194 + H ( 9) 2.545313 1.740010 + H ( 10) 3.789739 2.269079 2.936466 + H ( 11) 3.561307 2.761542 2.269079 1.740010 + H ( 12) 2.735832 3.561307 3.789739 2.545313 3.056194 + H ( 13) 3.874937 4.226348 4.137550 2.460842 2.442918 1.757336 + H ( 14) 2.454787 3.873384 3.273433 3.060008 2.470921 1.760181 + H ( 13) + H ( 14) 1.756684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3264599220 1.81e-01 + 2 -155.4332889704 1.09e-02 + 3 -155.4564739171 2.84e-03 + 4 -155.4579696575 3.56e-04 + 5 -155.4579920722 1.87e-05 + 6 -155.4579921478 2.60e-06 + 7 -155.4579921490 4.37e-07 + 8 -155.4579921491 6.21e-08 + 9 -155.4579921491 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.53s wall 1.00s + SCF energy in the final basis set = -155.4579921491 + Total energy in the final basis set = -155.4579921491 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0238 -0.9378 -0.8450 -0.7399 + -0.6062 -0.5814 -0.5401 -0.5011 -0.5000 -0.4842 -0.4234 -0.4217 + -0.4163 + -- Virtual -- + 0.6057 0.6087 0.6195 0.6774 0.6996 0.7255 0.7283 0.7380 + 0.7813 0.7937 0.7970 0.8225 0.8603 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177853 + 2 C -0.097379 + 3 C -0.097379 + 4 C -0.177853 + 5 H 0.057403 + 6 H 0.056482 + 7 H 0.057517 + 8 H 0.051631 + 9 H 0.052199 + 10 H 0.052199 + 11 H 0.051631 + 12 H 0.057517 + 13 H 0.057403 + 14 H 0.056482 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0456 + Tot 0.0456 + Quadrupole Moments (Debye-Ang) + XX -26.8581 XY -0.1404 YY -26.4976 + XZ 0.0000 YZ -0.0000 ZZ -27.0439 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6594 XYZ 0.2511 + YYZ -1.2480 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0003 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.6038 XXXY -33.7247 XXYY -57.3638 + XYYY -36.2095 YYYY -72.2793 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.5745 XYZZ -13.1152 YYZZ -32.7711 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8506 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006947 0.0018017 -0.0018018 -0.0006947 0.0000595 -0.0003948 + 2 -0.0005388 -0.0104564 0.0104564 0.0005388 0.0001490 0.0000702 + 3 0.0001381 -0.0011255 -0.0011257 0.0001381 -0.0000366 0.0008928 + 7 8 9 10 11 12 + 1 0.0002337 -0.0015522 0.0012280 -0.0012280 0.0015522 -0.0002337 + 2 0.0004196 0.0017987 0.0028626 -0.0028626 -0.0017987 -0.0004196 + 3 -0.0005659 -0.0011734 0.0018705 0.0018706 -0.0011734 -0.0005659 + 13 14 + 1 -0.0000595 0.0003948 + 2 -0.0001490 -0.0000702 + 3 -0.0000366 0.0008928 + Max gradient component = 1.046E-02 + RMS gradient = 2.549E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3944285634 0.4866547950 -0.6001107436 + 2 C 0.7632519022 0.1653870987 0.7698956114 + 3 C -0.7632457154 -0.1653556186 0.7698991496 + 4 C -1.3944228436 -0.4866504713 -0.6001006217 + 5 H 2.4456923417 0.7267780885 -0.4698495588 + 6 H 0.9078963148 1.3454645204 -1.0515284234 + 7 H 1.3227624727 -0.3485751017 -1.2889187707 + 8 H 0.9062641390 1.0417605977 1.4006571830 + 9 H 1.3212262202 -0.6403531941 1.2396150455 + 10 H -1.3212198731 0.6403939848 1.2396028024 + 11 H -0.9062577370 -1.0417166145 1.4006781415 + 12 H -1.3227569878 0.3485657717 -1.2889252291 + 13 H -2.4456865775 -0.7267711826 -0.4698343187 + 14 H -0.9078907490 -1.3454691446 -1.0515014439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457992149 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.998 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879768 0.018431 0.045014 0.065867 0.077710 0.078077 + 0.082327 0.082335 0.084093 0.084820 0.108181 0.108429 + 0.135306 0.146152 0.160000 0.160000 0.160222 0.220144 + 0.221649 0.252428 0.266241 0.282964 0.286429 0.350489 + 0.350498 0.350509 0.352620 0.352629 0.353144 0.353842 + 0.353860 0.353861 0.357472 1.182532 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001790 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00124982 + Step Taken. Stepsize is 0.237122 + + Maximum Tolerance Cnvgd? + Gradient 0.006865 0.000300 NO + Displacement 0.147242 0.001200 NO + Energy change -0.002132 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.216016 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39179048 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542730 + C ( 3) 2.629814 1.559126 + C ( 4) 2.931712 2.629814 1.542730 + H ( 5) 1.085993 2.163702 3.547242 4.005251 + H ( 6) 1.085687 2.183139 2.907197 2.979228 1.756464 + H ( 7) 1.085044 2.189181 2.910409 2.756369 1.757556 1.759652 + H ( 8) 2.155504 1.088390 2.162403 3.425590 2.465966 2.511221 + H ( 9) 2.143270 1.087929 2.175817 3.246953 2.446809 3.055133 + H ( 10) 3.246953 2.175817 1.087929 2.143270 4.112589 3.238883 + H ( 11) 3.425590 2.162403 1.088390 2.155504 4.236820 3.896945 + H ( 12) 2.756369 2.910409 2.189181 1.085044 3.826443 2.430141 + H ( 13) 4.005251 3.547242 2.163702 1.085993 5.078453 3.976171 + H ( 14) 2.979228 2.907197 2.183139 1.085687 3.976171 3.273029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068520 + H ( 9) 2.512632 1.741985 + H ( 10) 3.737386 2.275078 2.944928 + H ( 11) 3.572350 2.743067 2.275078 1.741985 + H ( 12) 2.656927 3.572350 3.737386 2.512632 3.068520 + H ( 13) 3.826443 4.236820 4.112589 2.446809 2.465966 1.757556 + H ( 14) 2.430141 3.896945 3.238883 3.055133 2.511221 1.759652 + H ( 13) + H ( 14) 1.756464 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 1.99E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3283268342 1.81e-01 + 2 -155.4340249158 1.09e-02 + 3 -155.4571940470 2.84e-03 + 4 -155.4586867279 3.55e-04 + 5 -155.4587089974 1.86e-05 + 6 -155.4587090721 2.47e-06 + 7 -155.4587090732 4.33e-07 + 8 -155.4587090732 6.28e-08 + 9 -155.4587090732 7.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.50s wall 0.00s + SCF energy in the final basis set = -155.4587090732 + Total energy in the final basis set = -155.4587090732 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0312 -11.0312 -1.0244 -0.9369 -0.8456 -0.7397 + -0.6060 -0.5824 -0.5396 -0.5020 -0.4989 -0.4840 -0.4242 -0.4196 + -0.4183 + -- Virtual -- + 0.6077 0.6106 0.6203 0.6764 0.6987 0.7249 0.7322 0.7350 + 0.7807 0.7950 0.7975 0.8211 0.8590 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177857 + 2 C -0.097133 + 3 C -0.097133 + 4 C -0.177857 + 5 H 0.057248 + 6 H 0.055887 + 7 H 0.058254 + 8 H 0.052442 + 9 H 0.051160 + 10 H 0.051160 + 11 H 0.052442 + 12 H 0.058254 + 13 H 0.057248 + 14 H 0.055887 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0381 + Tot 0.0381 + Quadrupole Moments (Debye-Ang) + XX -26.8901 XY -0.1529 YY -26.5170 + XZ 0.0000 YZ -0.0000 ZZ -27.0194 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7675 XYZ 0.3087 + YYZ -1.2806 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0704 + Hexadecapole Moments (Debye-Ang^3) + XXXX -260.4388 XXXY -34.2126 XXYY -56.8903 + XYYY -36.6650 YYYY -73.3010 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.0867 XYZZ -12.9777 YYZZ -32.9988 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -139.3352 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004102 -0.0012269 0.0012269 -0.0004102 -0.0001593 -0.0002185 + 2 -0.0036031 0.0012816 -0.0012816 0.0036031 0.0000358 0.0000841 + 3 -0.0008273 0.0002778 0.0002779 -0.0008274 0.0001093 0.0002981 + 7 8 9 10 11 12 + 1 -0.0000994 -0.0011999 0.0008346 -0.0008346 0.0011999 0.0000994 + 2 0.0001303 0.0002106 0.0009931 -0.0009931 -0.0002106 -0.0001303 + 3 -0.0007864 0.0006167 0.0003118 0.0003118 0.0006167 -0.0007864 + 13 14 + 1 0.0001593 0.0002185 + 2 -0.0000358 -0.0000841 + 3 0.0001093 0.0002981 + Max gradient component = 3.603E-03 + RMS gradient = 1.013E-03 + Gradient time: CPU 1.58 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3784530356 0.4986089394 -0.6002914336 + 2 C 0.7602214573 0.1726035998 0.7750358425 + 3 C -0.7602152687 -0.1725720178 0.7750395228 + 4 C -1.3784473158 -0.4986046193 -0.6002810801 + 5 H 2.4345976974 0.7214050214 -0.4807066090 + 6 H 0.9020631391 1.3654522921 -1.0478988333 + 7 H 1.2855506190 -0.3349402774 -1.2886844665 + 8 H 0.9165135831 1.0203716193 1.4394573697 + 9 H 1.3170887099 -0.6583386731 1.2028484051 + 10 H -1.3170823754 0.6583787350 1.2028358041 + 11 H -0.9165071679 -1.0203268670 1.4394779077 + 12 H -1.2855451341 0.3349309520 -1.2886906673 + 13 H -2.4345919369 -0.7213983308 -0.4806914792 + 14 H -0.9020575721 -1.3654568443 -1.0478714596 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458709073 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 14.999 15.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847171 0.016023 0.045105 0.065867 0.077710 0.078164 + 0.082327 0.082347 0.084093 0.084597 0.108181 0.109177 + 0.145552 0.160000 0.160000 0.160004 0.160560 0.220144 + 0.227785 0.243053 0.275002 0.282964 0.287015 0.350489 + 0.350509 0.350548 0.352375 0.352629 0.352870 0.353842 + 0.353861 0.354315 0.355679 1.233292 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001301 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00019883 + Step Taken. Stepsize is 0.070250 + + Maximum Tolerance Cnvgd? + Gradient 0.006006 0.000300 NO + Displacement 0.044259 0.001200 NO + Energy change -0.000717 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.098107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.18275161 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542299 + C ( 3) 2.639179 1.562932 + C ( 4) 2.956675 2.639179 1.542299 + H ( 5) 1.086207 2.164276 3.555577 4.028881 + H ( 6) 1.085583 2.185590 2.924128 3.013566 1.756618 + H ( 7) 1.084470 2.184462 2.913396 2.777239 1.756415 1.760099 + H ( 8) 2.155016 1.087835 2.170666 3.439920 2.464859 2.517358 + H ( 9) 2.137013 1.088241 2.171908 3.243513 2.441793 3.052644 + H ( 10) 3.243513 2.171908 1.088241 2.137013 4.110691 3.240763 + H ( 11) 3.439920 2.170666 1.087835 2.155016 4.248129 3.915708 + H ( 12) 2.777239 2.913396 2.184462 1.084470 3.849579 2.463967 + H ( 13) 4.028881 3.555577 2.164276 1.086207 5.100835 4.008747 + H ( 14) 3.013566 2.924128 2.185590 1.085583 4.008747 3.311834 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064583 + H ( 9) 2.497407 1.743352 + H ( 10) 3.730067 2.279012 2.943563 + H ( 11) 3.584687 2.746264 2.279012 1.743352 + H ( 12) 2.672736 3.584687 3.730067 2.497407 3.064583 + H ( 13) 3.849579 4.248129 4.110691 2.441793 2.464859 1.756415 + H ( 14) 2.463967 3.915708 3.240763 3.052644 2.517358 1.760099 + H ( 13) + H ( 14) 1.756618 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000161 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3251090472 1.81e-01 + 2 -155.4340621900 1.09e-02 + 3 -155.4572576029 2.84e-03 + 4 -155.4587533105 3.53e-04 + 5 -155.4587754001 1.87e-05 + 6 -155.4587754757 2.54e-06 + 7 -155.4587754769 4.39e-07 + 8 -155.4587754770 6.34e-08 + 9 -155.4587754770 7.89e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.51s wall 0.00s + SCF energy in the final basis set = -155.4587754770 + Total energy in the final basis set = -155.4587754770 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0314 -11.0313 -1.0237 -0.9378 -0.8450 -0.7399 + -0.6058 -0.5817 -0.5406 -0.5010 -0.5000 -0.4836 -0.4243 -0.4204 + -0.4175 + -- Virtual -- + 0.6083 0.6100 0.6179 0.6778 0.6983 0.7263 0.7306 0.7378 + 0.7811 0.7944 0.7957 0.8205 0.8574 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178090 + 2 C -0.097060 + 3 C -0.097060 + 4 C -0.178090 + 5 H 0.057498 + 6 H 0.055859 + 7 H 0.058310 + 8 H 0.052668 + 9 H 0.050815 + 10 H 0.050815 + 11 H 0.052668 + 12 H 0.058310 + 13 H 0.057498 + 14 H 0.055859 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8594 XY -0.1359 YY -26.5116 + XZ 0.0000 YZ -0.0000 ZZ -27.0390 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7685 XYZ 0.3356 + YYZ -1.2791 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0549 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.9317 XXXY -35.0701 XXYY -57.4791 + XYYY -37.5501 YYYY -74.1883 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.4450 XYZZ -13.1979 YYZZ -33.0116 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.5732 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013849 -0.0004343 0.0004343 -0.0013849 0.0001375 0.0000725 + 2 -0.0034129 0.0060451 -0.0060451 0.0034129 -0.0000195 0.0000273 + 3 -0.0003273 0.0004778 0.0004779 -0.0003273 -0.0002070 0.0003236 + 7 8 9 10 11 12 + 1 0.0000434 -0.0001181 0.0003512 -0.0003512 0.0001181 -0.0000434 + 2 0.0002773 -0.0000100 0.0002043 -0.0002043 0.0000100 -0.0002773 + 3 0.0000989 0.0000416 -0.0004078 -0.0004078 0.0000416 0.0000989 + 13 14 + 1 -0.0001375 -0.0000725 + 2 0.0000195 -0.0000273 + 3 -0.0002070 0.0003236 + Max gradient component = 6.045E-03 + RMS gradient = 1.562E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883222631 0.5079901063 -0.5979335985 + 2 C 0.7611572635 0.1770284309 0.7716704421 + 3 C -0.7611510761 -0.1769969156 0.7716742103 + 4 C -1.3883165426 -0.5079857394 -0.5979230558 + 5 H 2.4452110613 0.7249774248 -0.4724374496 + 6 H 0.9191507826 1.3773965347 -1.0479337553 + 7 H 1.2961721908 -0.3253102386 -1.2858250348 + 8 H 0.9223325643 1.0172739073 1.4435306381 + 9 H 1.3143889035 -0.6621970873 1.1886887071 + 10 H -1.3143825738 0.6622368686 1.1886760287 + 11 H -0.9223261477 -1.0172290743 1.4435511167 + 12 H -1.2961667049 0.3253009699 -1.2858310412 + 13 H -2.4452052979 -0.7249705703 -0.4724222454 + 14 H -0.9191452155 -1.3774010875 -1.0479061389 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458775477 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016700 0.044654 0.078170 0.082249 0.083809 0.110127 + 0.143337 0.160078 0.161234 0.205185 0.247778 0.283866 + 0.345987 0.350833 0.351457 0.352884 0.354442 0.410812 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003667 + Step Taken. Stepsize is 0.013354 + + Maximum Tolerance Cnvgd? + Gradient 0.002704 0.000300 NO + Displacement 0.009042 0.001200 NO + Energy change -0.000066 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043137 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.31615593 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542084 + C ( 3) 2.633746 1.560349 + C ( 4) 2.943772 2.633746 1.542084 + H ( 5) 1.086125 2.163029 3.550194 4.016147 + H ( 6) 1.085713 2.186710 2.919146 2.999853 1.756974 + H ( 7) 1.084721 2.183790 2.907570 2.763013 1.756803 1.760240 + H ( 8) 2.154838 1.087825 2.169436 3.435862 2.463464 2.518951 + H ( 9) 2.139455 1.088359 2.169211 3.238643 2.444005 3.055444 + H ( 10) 3.238643 2.169211 1.088359 2.139455 4.105469 3.236364 + H ( 11) 3.435862 2.169436 1.087825 2.154838 4.244732 3.911756 + H ( 12) 2.763013 2.907570 2.183790 1.084721 3.834762 2.446779 + H ( 13) 4.016147 3.550194 2.163029 1.086125 5.088402 3.994545 + H ( 14) 2.999853 2.919146 2.186710 1.085713 3.994545 3.297797 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064172 + H ( 9) 2.498621 1.743327 + H ( 10) 3.725443 2.276844 2.940247 + H ( 11) 3.578596 2.747265 2.276844 1.743327 + H ( 12) 2.659875 3.578596 3.725443 2.498621 3.064172 + H ( 13) 3.834762 4.244732 4.105469 2.444005 2.463464 1.756803 + H ( 14) 2.446779 3.911756 3.236364 3.055444 2.518951 1.760240 + H ( 13) + H ( 14) 1.756974 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3287553683 1.81e-01 + 2 -155.4341005785 1.09e-02 + 3 -155.4572778833 2.84e-03 + 4 -155.4587709821 3.54e-04 + 5 -155.4587931103 1.86e-05 + 6 -155.4587931851 2.48e-06 + 7 -155.4587931862 4.33e-07 + 8 -155.4587931862 6.25e-08 + 9 -155.4587931862 7.81e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.49s wall 0.00s + SCF energy in the final basis set = -155.4587931862 + Total energy in the final basis set = -155.4587931862 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0374 -11.0313 -11.0313 -1.0243 -0.9375 -0.8453 -0.7397 + -0.6061 -0.5822 -0.5402 -0.5014 -0.4995 -0.4839 -0.4242 -0.4206 + -0.4174 + -- Virtual -- + 0.6079 0.6104 0.6199 0.6771 0.6987 0.7255 0.7305 0.7379 + 0.7808 0.7952 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177945 + 2 C -0.097117 + 3 C -0.097117 + 4 C -0.177945 + 5 H 0.057389 + 6 H 0.055903 + 7 H 0.058270 + 8 H 0.052637 + 9 H 0.050864 + 10 H 0.050864 + 11 H 0.052637 + 12 H 0.058270 + 13 H 0.057389 + 14 H 0.055903 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.8804 XY -0.1388 YY -26.5070 + XZ 0.0000 YZ -0.0000 ZZ -27.0358 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7707 XYZ 0.3310 + YYZ -1.2868 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0665 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3364 XXXY -34.7963 XXYY -57.1604 + XYYY -37.2717 YYYY -74.0130 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2136 XYZZ -13.1040 YYZZ -33.0140 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.8667 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005991 -0.0014089 0.0014089 -0.0005991 0.0000224 0.0000504 + 2 -0.0029235 0.0055789 -0.0055789 0.0029235 -0.0000951 0.0001034 + 3 -0.0003419 0.0002685 0.0002686 -0.0003419 0.0000378 0.0000225 + 7 8 9 10 11 12 + 1 -0.0001340 -0.0001139 0.0000116 -0.0000116 0.0001139 0.0001340 + 2 0.0000016 0.0000050 -0.0000058 0.0000058 -0.0000050 -0.0000016 + 3 -0.0000155 0.0000217 0.0000068 0.0000068 0.0000217 -0.0000155 + 13 14 + 1 -0.0000224 -0.0000504 + 2 0.0000951 -0.0001034 + 3 0.0000378 0.0000225 + Max gradient component = 5.579E-03 + RMS gradient = 1.419E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3821064111 0.5062011914 -0.5986966054 + 2 C 0.7599767879 0.1764021308 0.7732403098 + 3 C -0.7599705998 -0.1763705845 0.7732440653 + 4 C -1.3821006908 -0.5061968397 -0.5986861003 + 5 H 2.4390567748 0.7238639897 -0.4756280259 + 6 H 0.9112656670 1.3742122475 -1.0499609366 + 7 H 1.2885930534 -0.3290466668 -1.2844348318 + 8 H 0.9227960715 1.0175289694 1.4435824695 + 9 H 1.3121322503 -0.6629885497 1.1916576838 + 10 H -1.3121259195 0.6630283898 1.1916449889 + 11 H -0.9227896548 -1.0174841353 1.4436029532 + 12 H -1.2885875670 0.3290374255 -1.2844409148 + 13 H -2.4390510126 -0.7238571984 -0.4756128459 + 14 H -0.9112601006 -1.3742168404 -1.0499333861 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458793186 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016269 0.040093 0.078400 0.082263 0.083838 0.110929 + 0.143226 0.160234 0.161744 0.208853 0.246733 0.286126 + 0.348463 0.350903 0.351608 0.352767 0.355040 0.466117 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000309 + Step Taken. Stepsize is 0.009108 + + Maximum Tolerance Cnvgd? + Gradient 0.000364 0.000300 NO + Displacement 0.007200 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.010330 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30017069 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542335 + C ( 3) 2.634175 1.560706 + C ( 4) 2.944061 2.634175 1.542335 + H ( 5) 1.086102 2.163395 3.550751 4.016663 + H ( 6) 1.085651 2.186807 2.918455 2.998201 1.756844 + H ( 7) 1.084729 2.184325 2.909216 2.765158 1.756606 1.760081 + H ( 8) 2.154416 1.087836 2.169720 3.435911 2.462615 2.518783 + H ( 9) 2.140163 1.088343 2.169963 3.239989 2.445358 3.055892 + H ( 10) 3.239989 2.169963 1.088343 2.140163 4.106342 3.237256 + H ( 11) 3.435911 2.169720 1.087836 2.154416 4.245417 3.910881 + H ( 12) 2.765158 2.909216 2.184325 1.084729 3.836670 2.446593 + H ( 13) 4.016663 3.550751 2.163395 1.086102 5.089043 3.993685 + H ( 14) 2.998201 2.918455 2.186807 1.085651 3.993685 3.294033 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064091 + H ( 9) 2.499436 1.743168 + H ( 10) 3.727986 2.277417 2.940522 + H ( 11) 3.579174 2.748488 2.277417 1.743168 + H ( 12) 2.664411 3.579174 3.727986 2.499436 3.064091 + H ( 13) 3.836670 4.245417 4.106342 2.445358 2.462615 1.756606 + H ( 14) 2.446593 3.910881 3.237256 3.055892 2.518783 1.760081 + H ( 13) + H ( 14) 1.756844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276883507 1.81e-01 + 2 -155.4340988455 1.09e-02 + 3 -155.4572796139 2.84e-03 + 4 -155.4587733032 3.54e-04 + 5 -155.4587954555 1.86e-05 + 6 -155.4587955304 2.49e-06 + 7 -155.4587955316 4.34e-07 + 8 -155.4587955316 6.24e-08 + 9 -155.4587955316 7.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.62s wall 0.00s + SCF energy in the final basis set = -155.4587955316 + Total energy in the final basis set = -155.4587955316 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8453 -0.7398 + -0.6060 -0.5821 -0.5402 -0.5013 -0.4995 -0.4839 -0.4242 -0.4205 + -0.4175 + -- Virtual -- + 0.6079 0.6102 0.6197 0.6770 0.6988 0.7255 0.7305 0.7376 + 0.7808 0.7949 0.7964 0.8207 0.8581 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177964 + 2 C -0.097101 + 3 C -0.097101 + 4 C -0.177964 + 5 H 0.057381 + 6 H 0.055932 + 7 H 0.058234 + 8 H 0.052619 + 9 H 0.050899 + 10 H 0.050899 + 11 H 0.052619 + 12 H 0.058234 + 13 H 0.057381 + 14 H 0.055932 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.8787 XY -0.1379 YY -26.5072 + XZ 0.0000 YZ -0.0000 ZZ -27.0347 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7720 XYZ 0.3299 + YYZ -1.2885 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.4835 XXXY -34.7505 XXYY -57.1627 + XYYY -37.2373 YYYY -73.9566 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2325 XYZZ -13.0985 YYZZ -33.0092 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9155 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006272 -0.0012415 0.0012415 -0.0006272 0.0000035 0.0000793 + 2 -0.0027612 0.0052742 -0.0052742 0.0027612 -0.0000971 0.0000523 + 3 -0.0004158 0.0004070 0.0004072 -0.0004159 -0.0000140 0.0000181 + 7 8 9 10 11 12 + 1 -0.0000901 -0.0000693 0.0000486 -0.0000486 0.0000693 0.0000901 + 2 0.0000300 0.0000226 0.0000566 -0.0000566 -0.0000226 -0.0000300 + 3 -0.0000456 -0.0000239 0.0000741 0.0000741 -0.0000239 -0.0000456 + 13 14 + 1 -0.0000035 -0.0000793 + 2 0.0000971 -0.0000523 + 3 -0.0000140 0.0000182 + Max gradient component = 5.274E-03 + RMS gradient = 1.341E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3825011980 0.5055442799 -0.5987689800 + 2 C 0.7602431969 0.1760428078 0.7734634377 + 3 C -0.7602370088 -0.1760112570 0.7734671861 + 4 C -1.3824954778 -0.5055399296 -0.5987584878 + 5 H 2.4390827951 0.7249031449 -0.4757482427 + 6 H 0.9105409369 1.3724348725 -1.0508673873 + 7 H 1.2906364036 -0.3302111112 -1.2841235926 + 8 H 0.9232553800 1.0179381512 1.4428117884 + 9 H 1.3123939950 -0.6627750091 1.1929930621 + 10 H -1.3123876639 0.6628148757 1.1929803716 + 11 H -0.9232489637 -1.0178933324 1.4428322804 + 12 H -1.2906309171 0.3302018762 -1.2841296979 + 13 H -2.4390770329 -0.7248963560 -0.4757330421 + 14 H -0.9105353708 -1.3724394834 -1.0508398723 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458795532 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.010385 0.023228 0.079148 0.082256 0.083885 0.111899 + 0.143430 0.161281 0.167259 0.206616 0.255327 0.329014 + 0.348994 0.351141 0.351520 0.353541 0.364141 0.472332 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000566 + Step Taken. Stepsize is 0.022218 + + Maximum Tolerance Cnvgd? + Gradient 0.000195 0.000300 YES + Displacement 0.015991 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024696 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29005473 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542380 + C ( 3) 2.634506 1.560969 + C ( 4) 2.944591 2.634506 1.542380 + H ( 5) 1.086115 2.163591 3.551201 4.017756 + H ( 6) 1.085595 2.186602 2.916082 2.993852 1.756848 + H ( 7) 1.084730 2.184560 2.912161 2.770237 1.756447 1.760040 + H ( 8) 2.153631 1.087860 2.169962 3.435808 2.460124 2.519347 + H ( 9) 2.140617 1.088325 2.170567 3.241150 2.447713 3.056115 + H ( 10) 3.241150 2.170567 1.088325 2.140617 4.106158 3.236839 + H ( 11) 3.435808 2.169962 1.087860 2.153631 4.246497 3.908399 + H ( 12) 2.770237 2.912161 2.184560 1.084730 3.841274 2.445670 + H ( 13) 4.017756 3.551201 2.163591 1.086115 5.090405 3.991406 + H ( 14) 2.993852 2.916082 2.186602 1.085595 3.991406 3.284324 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063576 + H ( 9) 2.498526 1.743156 + H ( 10) 3.732084 2.277845 2.940651 + H ( 11) 3.580297 2.749839 2.277845 1.743156 + H ( 12) 2.675975 3.580297 3.732084 2.498526 3.063576 + H ( 13) 3.841274 4.246497 4.106158 2.447713 2.460124 1.756447 + H ( 14) 2.445670 3.908399 3.236839 3.056115 2.519347 1.760040 + H ( 13) + H ( 14) 1.756848 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272330737 1.81e-01 + 2 -155.4341013356 1.09e-02 + 3 -155.4572836026 2.84e-03 + 4 -155.4587775786 3.54e-04 + 5 -155.4587997505 1.86e-05 + 6 -155.4587998255 2.50e-06 + 7 -155.4587998266 4.34e-07 + 8 -155.4587998266 6.24e-08 + 9 -155.4587998266 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4587998266 + Total energy in the final basis set = -155.4587998266 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6060 -0.5821 -0.5401 -0.5012 -0.4996 -0.4840 -0.4242 -0.4205 + -0.4176 + -- Virtual -- + 0.6079 0.6101 0.6195 0.6770 0.6991 0.7254 0.7304 0.7374 + 0.7808 0.7947 0.7966 0.8207 0.8583 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177969 + 2 C -0.097090 + 3 C -0.097090 + 4 C -0.177969 + 5 H 0.057377 + 6 H 0.055976 + 7 H 0.058174 + 8 H 0.052596 + 9 H 0.050935 + 10 H 0.050935 + 11 H 0.052596 + 12 H 0.058174 + 13 H 0.057377 + 14 H 0.055976 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1369 YY -26.5061 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7716 XYZ 0.3332 + YYZ -1.2891 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0760 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.7498 XXXY -34.6344 XXYY -57.1523 + XYYY -37.1588 YYYY -73.8423 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2615 XYZZ -13.0810 YYZZ -32.9821 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9258 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006310 -0.0011054 0.0011054 -0.0006310 0.0000188 0.0000649 + 2 -0.0026217 0.0049678 -0.0049678 0.0026217 -0.0000895 0.0000062 + 3 -0.0003864 0.0004215 0.0004216 -0.0003865 -0.0000467 0.0000375 + 7 8 9 10 11 12 + 1 -0.0000301 -0.0000060 0.0000722 -0.0000722 0.0000060 0.0000301 + 2 0.0000407 0.0000760 0.0000922 -0.0000922 -0.0000760 -0.0000407 + 3 -0.0000344 -0.0000967 0.0001052 0.0001052 -0.0000967 -0.0000344 + 13 14 + 1 -0.0000188 -0.0000649 + 2 0.0000895 -0.0000062 + 3 -0.0000467 0.0000375 + Max gradient component = 4.968E-03 + RMS gradient = 1.264E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3832842957 0.5041713599 -0.5987402094 + 2 C 0.7605533461 0.1752856348 0.7734761410 + 3 C -0.7605471580 -0.1752540838 0.7734798746 + 4 C -1.3832785755 -0.5041670090 -0.5987297441 + 5 H 2.4388542896 0.7280554332 -0.4750743493 + 6 H 0.9082762561 1.3681115498 -1.0531526346 + 7 H 1.2958015592 -0.3333461576 -1.2825160725 + 8 H 0.9242105219 1.0179832036 1.4416949050 + 9 H 1.3121969709 -0.6633083581 1.1940723731 + 10 H -1.3121906394 0.6633482461 1.1940596719 + 11 H -0.9242041060 -1.0179384069 1.4417153982 + 12 H -1.2957960722 0.3333369545 -1.2825222382 + 13 H -2.4388485272 -0.7280486310 -0.4750590862 + 14 H -0.9082706907 -1.3681162061 -1.0531252061 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458799827 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004318 0.024292 0.079124 0.082252 0.083984 0.114910 + 0.144275 0.161709 0.167457 0.206080 0.255436 0.326599 + 0.349364 0.351142 0.351469 0.353658 0.362636 0.511455 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000724 + Step Taken. Stepsize is 0.038609 + + Maximum Tolerance Cnvgd? + Gradient 0.000245 0.000300 YES + Displacement 0.027000 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.039583 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.28312893 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542522 + C ( 3) 2.634670 1.561078 + C ( 4) 2.944668 2.634670 1.542522 + H ( 5) 1.086102 2.163773 3.551400 4.018645 + H ( 6) 1.085561 2.186814 2.912506 2.986496 1.756764 + H ( 7) 1.084735 2.184676 2.916147 2.777199 1.756369 1.759982 + H ( 8) 2.153649 1.087846 2.170136 3.436004 2.456959 2.522801 + H ( 9) 2.140773 1.088314 2.170614 3.241258 2.451297 3.056427 + H ( 10) 3.241258 2.170614 1.088314 2.140773 4.104085 3.234564 + H ( 11) 3.436004 2.170136 1.087846 2.153649 4.248284 3.905039 + H ( 12) 2.777199 2.916147 2.184676 1.084735 3.847378 2.443272 + H ( 13) 4.018645 3.551400 2.163773 1.086102 5.091658 3.987254 + H ( 14) 2.986496 2.912506 2.186814 1.085561 3.987254 3.268470 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063399 + H ( 9) 2.495301 1.743191 + H ( 10) 3.736760 2.277994 2.940658 + H ( 11) 3.582628 2.750167 2.277994 1.743191 + H ( 12) 2.693281 3.582628 3.736760 2.495301 3.063399 + H ( 13) 3.847378 4.248284 4.104085 2.451297 2.456959 1.756369 + H ( 14) 2.443272 3.905039 3.234564 3.056427 2.522801 1.759982 + H ( 13) + H ( 14) 1.756764 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3267690338 1.81e-01 + 2 -155.4341058323 1.09e-02 + 3 -155.4572882017 2.84e-03 + 4 -155.4587823888 3.54e-04 + 5 -155.4588045606 1.86e-05 + 6 -155.4588046356 2.50e-06 + 7 -155.4588046367 4.34e-07 + 8 -155.4588046368 6.24e-08 + 9 -155.4588046368 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4588046368 + Total energy in the final basis set = -155.4588046368 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0313 -11.0313 -1.0240 -0.9374 -0.8452 -0.7399 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4996 -0.4841 -0.4242 -0.4204 + -0.4176 + -- Virtual -- + 0.6079 0.6100 0.6196 0.6769 0.6994 0.7252 0.7300 0.7375 + 0.7807 0.7945 0.7969 0.8207 0.8585 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177966 + 2 C -0.097082 + 3 C -0.097082 + 4 C -0.177966 + 5 H 0.057374 + 6 H 0.056021 + 7 H 0.058115 + 8 H 0.052590 + 9 H 0.050949 + 10 H 0.050949 + 11 H 0.052590 + 12 H 0.058115 + 13 H 0.057374 + 14 H 0.056021 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0366 + Tot 0.0366 + Quadrupole Moments (Debye-Ang) + XX -26.8767 XY -0.1357 YY -26.5051 + XZ 0.0000 YZ -0.0000 ZZ -27.0363 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7749 XYZ 0.3408 + YYZ -1.2914 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0774 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0358 XXXY -34.4458 XXYY -57.1092 + XYYY -37.0373 YYYY -73.6843 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2930 XYZZ -13.0431 YYZZ -32.9435 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9572 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006641 -0.0010498 0.0010498 -0.0006641 -0.0000013 0.0000537 + 2 -0.0025867 0.0049288 -0.0049288 0.0025867 -0.0000522 -0.0000329 + 3 -0.0004408 0.0005339 0.0005340 -0.0004408 -0.0000612 0.0000108 + 7 8 9 10 11 12 + 1 0.0000273 0.0000342 0.0000373 -0.0000373 -0.0000342 -0.0000273 + 2 0.0000421 0.0000634 0.0000739 -0.0000739 -0.0000634 -0.0000421 + 3 -0.0000237 -0.0001101 0.0000911 0.0000912 -0.0001101 -0.0000237 + 13 14 + 1 0.0000013 -0.0000537 + 2 0.0000522 0.0000329 + 3 -0.0000612 0.0000108 + Max gradient component = 4.929E-03 + RMS gradient = 1.255E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840201912 0.5022606343 -0.5987620926 + 2 C 0.7608515500 0.1742312983 0.7736192257 + 3 C -0.7608453618 -0.1741997445 0.7736229385 + 4 C -1.3840144710 -0.5022562838 -0.5987516649 + 5 H 2.4378456477 0.7336028723 -0.4740610475 + 6 H 0.9042257795 1.3612858393 -1.0573642946 + 7 H 1.3034442332 -0.3383543271 -1.2795874646 + 8 H 0.9257964769 1.0167630750 1.4417085288 + 9 H 1.3112616173 -0.6651628612 1.1942074196 + 10 H -1.3112552858 0.6652027519 1.1941946813 + 11 H -0.9257900610 -1.0167182780 1.4417289984 + 12 H -1.3034387451 0.3383451820 -1.2795937270 + 13 H -2.4378398850 -0.7335960501 -0.4740456748 + 14 H -0.9042202156 -1.3612905790 -1.0573370027 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458804637 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003167 0.022648 0.079115 0.082264 0.083851 0.114056 + 0.143697 0.161770 0.167103 0.205932 0.255366 0.326877 + 0.349295 0.351215 0.351450 0.353766 0.362252 0.509427 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000275 + Step Taken. Stepsize is 0.022609 + + Maximum Tolerance Cnvgd? + Gradient 0.000392 0.000300 NO + Displacement 0.018734 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021223 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29672387 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542317 + C ( 3) 2.634252 1.560902 + C ( 4) 2.943990 2.634252 1.542317 + H ( 5) 1.086124 2.163554 3.550988 4.018389 + H ( 6) 1.085587 2.186681 2.910166 2.982010 1.756822 + H ( 7) 1.084745 2.184245 2.917363 2.779739 1.756563 1.760089 + H ( 8) 2.154056 1.087845 2.170069 3.435980 2.455498 2.525315 + H ( 9) 2.140179 1.088330 2.170240 3.240211 2.452616 3.056089 + H ( 10) 3.240211 2.170240 1.088330 2.140179 4.101976 3.231954 + H ( 11) 3.435980 2.170069 1.087845 2.154056 4.248969 3.903071 + H ( 12) 2.779739 2.917363 2.184245 1.084745 3.849465 2.440937 + H ( 13) 4.018389 3.550988 2.163554 1.086124 5.091599 3.984386 + H ( 14) 2.982010 2.910166 2.186681 1.085587 3.984386 3.259713 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063377 + H ( 9) 2.492300 1.743262 + H ( 10) 3.737839 2.277913 2.940761 + H ( 11) 3.583633 2.749371 2.277913 1.743262 + H ( 12) 2.701062 3.583633 3.737839 2.492300 3.063377 + H ( 13) 3.849465 4.248969 4.101976 2.452616 2.455498 1.756563 + H ( 14) 2.440937 3.903071 3.231954 3.056089 2.525315 1.760089 + H ( 13) + H ( 14) 1.756822 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3274615213 1.81e-01 + 2 -155.4341106083 1.09e-02 + 3 -155.4572902836 2.84e-03 + 4 -155.4587840665 3.54e-04 + 5 -155.4588062280 1.86e-05 + 6 -155.4588063029 2.49e-06 + 7 -155.4588063041 4.34e-07 + 8 -155.4588063041 6.24e-08 + 9 -155.4588063041 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.20s wall 1.00s + SCF energy in the final basis set = -155.4588063041 + Total energy in the final basis set = -155.4588063041 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0241 -0.9375 -0.8452 -0.7398 + -0.6061 -0.5820 -0.5400 -0.5012 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6078 0.6101 0.6197 0.6769 0.6996 0.7249 0.7298 0.7377 + 0.7807 0.7946 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177944 + 2 C -0.097087 + 3 C -0.097087 + 4 C -0.177944 + 5 H 0.057377 + 6 H 0.056025 + 7 H 0.058109 + 8 H 0.052595 + 9 H 0.050925 + 10 H 0.050925 + 11 H 0.052595 + 12 H 0.058109 + 13 H 0.057377 + 14 H 0.056025 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0365 + Tot 0.0365 + Quadrupole Moments (Debye-Ang) + XX -26.8778 XY -0.1357 YY -26.5046 + XZ 0.0000 YZ -0.0000 ZZ -27.0376 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7752 XYZ 0.3476 + YYZ -1.2917 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0726 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0643 XXXY -34.3362 XXYY -57.0659 + XYYY -36.9663 YYYY -73.6067 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2913 XYZZ -13.0164 YYZZ -32.9199 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9422 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006410 -0.0011124 0.0011124 -0.0006410 0.0000089 0.0000077 + 2 -0.0027426 0.0051540 -0.0051540 0.0027426 -0.0000130 -0.0000192 + 3 -0.0003743 0.0004114 0.0004115 -0.0003743 -0.0000202 0.0000130 + 7 8 9 10 11 12 + 1 0.0000177 0.0000282 0.0000221 -0.0000221 -0.0000282 -0.0000177 + 2 0.0000059 0.0000352 0.0000274 -0.0000274 -0.0000352 -0.0000059 + 3 -0.0000014 -0.0000542 0.0000257 0.0000257 -0.0000542 -0.0000014 + 13 14 + 1 -0.0000089 -0.0000077 + 2 0.0000130 0.0000192 + 3 -0.0000202 0.0000130 + Max gradient component = 5.154E-03 + RMS gradient = 1.310E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3840003014 0.5013213481 -0.5987308200 + 2 C 0.7608726693 0.1737442043 0.7735476284 + 3 C -0.7608664812 -0.1737126518 0.7735513315 + 4 C -1.3839945812 -0.5013169970 -0.5987204109 + 5 H 2.4369076181 0.7366112683 -0.4734705224 + 6 H 0.9015854615 1.3577827961 -1.0594350372 + 7 H 1.3067594633 -0.3410625320 -1.2777707992 + 8 H 0.9266206532 1.0154734152 1.4424470572 + 9 H 1.3105855803 -0.6666078272 1.1931728411 + 10 H -1.3105792491 0.6666476974 1.1931600740 + 11 H -0.9266142370 -1.0154286035 1.4424675015 + 12 H -1.3067539747 0.3410534230 -1.2777771141 + 13 H -2.4369018552 -0.7366044344 -0.4734550905 + 14 H -0.9015798983 -1.3577875769 -1.0594078157 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806304 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003287 0.019125 0.079185 0.082220 0.083507 0.111968 + 0.142563 0.161853 0.166689 0.205791 0.255417 0.328988 + 0.348867 0.351139 0.351439 0.354149 0.361405 0.471813 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000040 + Step Taken. Stepsize is 0.004854 + + Maximum Tolerance Cnvgd? + Gradient 0.000145 0.000300 YES + Displacement 0.004449 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003619 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.30047825 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860812 1.81e-01 + 2 -155.4341117156 1.09e-02 + 3 -155.4572906338 2.84e-03 + 4 -155.4587842818 3.54e-04 + 5 -155.4588064380 1.86e-05 + 6 -155.4588065128 2.48e-06 + 7 -155.4588065140 4.34e-07 + 8 -155.4588065140 6.24e-08 + 9 -155.4588065140 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4588065140 + Total energy in the final basis set = -155.4588065140 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806514 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 15.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003529 0.016507 0.079114 0.082047 0.083382 0.115470 + 0.141440 0.162173 0.166443 0.205693 0.269541 0.329841 + 0.348996 0.351188 0.351468 0.355506 0.359419 0.447414 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001270 + + Maximum Tolerance Cnvgd? + Gradient 0.000037 0.000300 YES + Displacement 0.000991 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Final energy is -155.458806514013 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087836 +H 1 1.088337 2 106.464855 +C 1 1.542324 2 108.771474 3 -115.710174 0 +H 4 1.084739 1 111.293637 2 175.764599 0 +H 4 1.085611 1 111.454727 2 -63.115933 0 +H 4 1.086116 1 109.572500 2 56.345056 0 +C 1 1.560712 2 108.708442 3 116.912480 0 +H 8 1.087836 1 108.708442 2 -98.941593 0 +H 8 1.088337 1 108.676442 2 16.547620 0 +C 8 1.542324 1 116.179595 2 138.029193 0 +H 11 1.084739 8 111.293637 1 -61.239100 0 +H 11 1.085611 8 111.454727 1 59.880368 0 +H 11 1.086116 8 109.572500 1 179.341357 0 +$end + +PES scan, value: 15.0000 energy: -155.4588065140 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542324 + C ( 3) 2.634116 1.560712 + C ( 4) 2.943875 2.634116 1.542324 + H ( 5) 1.086116 2.163505 3.550786 4.018285 + H ( 6) 1.085611 2.186816 2.910074 2.981739 1.756798 + H ( 7) 1.084739 2.184154 2.917291 2.779804 1.756628 1.760090 + H ( 8) 2.154521 1.087836 2.169875 3.436068 2.455692 2.526304 + H ( 9) 2.139960 1.088337 2.169827 3.239585 2.452670 3.056040 + H ( 10) 3.239585 2.169827 1.088337 2.139960 4.101226 3.231262 + H ( 11) 3.436068 2.169875 1.087836 2.154521 4.248969 3.903120 + H ( 12) 2.779804 2.917291 2.184154 1.084739 3.849495 2.440735 + H ( 13) 4.018285 3.550786 2.163505 1.086116 5.091485 3.984230 + H ( 14) 2.981739 2.910074 2.186816 1.085611 3.984230 3.259166 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063624 + H ( 9) 2.491564 1.743268 + H ( 10) 3.737395 2.277550 2.940579 + H ( 11) 3.583942 2.748528 2.277550 1.743268 + H ( 12) 2.701522 3.583942 3.737395 2.491564 3.063624 + H ( 13) 3.849495 4.248969 4.101226 2.452670 2.455692 1.756628 + H ( 14) 2.440735 3.903120 3.231262 3.056040 2.526304 1.760090 + H ( 13) + H ( 14) 1.756798 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000162 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276860974 1.81e-01 + 2 -155.4341117318 1.09e-02 + 3 -155.4572906500 2.84e-03 + 4 -155.4587842981 3.54e-04 + 5 -155.4588064542 1.86e-05 + 6 -155.4588065291 2.48e-06 + 7 -155.4588065302 4.34e-07 + 8 -155.4588065302 6.24e-08 + 9 -155.4588065303 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4588065303 + Total energy in the final basis set = -155.4588065303 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0313 -11.0313 -1.0242 -0.9374 -0.8452 -0.7398 + -0.6061 -0.5821 -0.5400 -0.5013 -0.4997 -0.4841 -0.4242 -0.4204 + -0.4175 + -- Virtual -- + 0.6077 0.6102 0.6199 0.6768 0.6996 0.7249 0.7297 0.7378 + 0.7806 0.7947 0.7971 0.8208 0.8586 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177939 + 2 C -0.097091 + 3 C -0.097091 + 4 C -0.177939 + 5 H 0.057381 + 6 H 0.056016 + 7 H 0.058122 + 8 H 0.052604 + 9 H 0.050907 + 10 H 0.050907 + 11 H 0.052604 + 12 H 0.058122 + 13 H 0.057381 + 14 H 0.056016 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0364 + Tot 0.0364 + Quadrupole Moments (Debye-Ang) + XX -26.8790 XY -0.1358 YY -26.5049 + XZ 0.0000 YZ -0.0000 ZZ -27.0366 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7765 XYZ 0.3488 + YYZ -1.2916 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0693 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.0379 XXXY -34.3292 XXYY -57.0578 + XYYY -36.9653 YYYY -73.6098 XXXZ 0.0003 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -69.2884 XYZZ -13.0126 YYZZ -32.9188 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -138.9385 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006586 -0.0012209 0.0012209 -0.0006586 -0.0000033 0.0000050 + 2 -0.0028326 0.0053055 -0.0053055 0.0028326 -0.0000009 -0.0000048 + 3 -0.0004043 0.0004156 0.0004157 -0.0004044 -0.0000068 -0.0000034 + 7 8 9 10 11 12 + 1 0.0000090 -0.0000010 -0.0000068 0.0000068 0.0000010 -0.0000090 + 2 0.0000080 0.0000034 -0.0000001 0.0000001 -0.0000034 -0.0000080 + 3 -0.0000004 -0.0000056 0.0000049 0.0000049 -0.0000056 -0.0000004 + 13 14 + 1 0.0000033 -0.0000050 + 2 0.0000009 0.0000048 + 3 -0.0000068 -0.0000034 + Max gradient component = 5.306E-03 + RMS gradient = 1.353E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3839262415 0.5013558637 -0.5987458103 + 2 C 0.7607737980 0.1737498734 0.7735219219 + 3 C -0.7607676099 -0.1737183214 0.7735256250 + 4 C -1.3839205213 -0.5013515129 -0.5987354005 + 5 H 2.4367254150 0.7370163187 -0.4733428804 + 6 H 0.9013635280 1.3576020117 -1.0597520423 + 7 H 1.3069587892 -0.3412091097 -1.2775817932 + 8 H 0.9265868447 1.0149335585 1.4430770988 + 9 H 1.3102650185 -0.6670372925 1.1925838619 + 10 H -1.3102586875 0.6670771509 1.1925710861 + 11 H -0.9265804283 -1.0148887344 1.4430975324 + 12 H -1.3069533005 0.3412000044 -1.2775881110 + 13 H -2.4367196520 -0.7370094823 -0.4733274405 + 14 H -0.9013579649 -1.3576067987 -1.0597248244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458806530 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 15.000 30.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052765 0.077763 0.077771 + 0.082398 0.082398 0.084053 0.084053 0.107858 0.107860 + 0.124473 0.135095 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.220122 0.220123 0.267602 0.283141 + 0.283141 0.350056 0.350056 0.350639 0.350639 0.352654 + 0.352654 0.353248 0.353248 0.354278 0.354278 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03271609 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03364227 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.792327 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.07972401 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542260 + C ( 3) 2.632632 1.560701 + C ( 4) 3.000934 2.632632 1.542260 + H ( 5) 1.086122 2.163435 3.549035 4.063450 + H ( 6) 1.085617 2.186740 2.887505 3.113603 1.756826 + H ( 7) 1.084748 2.184069 2.936696 2.798884 1.756674 1.760122 + H ( 8) 2.079515 1.087838 2.170456 3.467488 2.376440 2.431262 + H ( 9) 2.211683 1.088339 2.165853 3.180138 2.529135 3.106932 + H ( 10) 3.180138 2.165853 1.088339 2.211683 4.043406 3.126118 + H ( 11) 3.467488 2.170456 1.087838 2.079515 4.278854 3.900778 + H ( 12) 2.798884 2.936696 2.184069 1.084748 3.875420 2.583691 + H ( 13) 4.063450 3.549035 2.163435 1.086122 5.128835 4.082513 + H ( 14) 3.113603 2.887505 2.186740 1.085617 4.082513 3.494956 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008230 + H ( 9) 2.585146 1.744754 + H ( 10) 3.699908 2.272545 2.933591 + H ( 11) 3.663151 2.750817 2.272545 1.744754 + H ( 12) 2.587602 3.663151 3.699908 2.585146 3.008230 + H ( 13) 3.875420 4.278854 4.043406 2.529135 2.376440 1.756674 + H ( 14) 2.583691 3.900778 3.126118 3.106932 2.431262 1.760122 + H ( 13) + H ( 14) 1.756826 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3285890139 1.81e-01 + 2 -155.4315253161 1.09e-02 + 3 -155.4547206781 2.84e-03 + 4 -155.4562176107 3.51e-04 + 5 -155.4562393735 1.88e-05 + 6 -155.4562394503 2.54e-06 + 7 -155.4562394515 4.55e-07 + 8 -155.4562394516 6.80e-08 + 9 -155.4562394516 8.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.63s wall 0.00s + SCF energy in the final basis set = -155.4562394516 + Total energy in the final basis set = -155.4562394516 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0315 -11.0315 -1.0240 -0.9385 -0.8440 -0.7403 + -0.6058 -0.5819 -0.5410 -0.5021 -0.4988 -0.4848 -0.4245 -0.4181 + -0.4164 + -- Virtual -- + 0.6056 0.6075 0.6223 0.6719 0.7035 0.7282 0.7306 0.7425 + 0.7793 0.7903 0.7932 0.8201 0.8593 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177958 + 2 C -0.097553 + 3 C -0.097553 + 4 C -0.177958 + 5 H 0.057521 + 6 H 0.057693 + 7 H 0.056283 + 8 H 0.051018 + 9 H 0.052996 + 10 H 0.052996 + 11 H 0.051018 + 12 H 0.056283 + 13 H 0.057521 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0528 + Tot 0.0528 + Quadrupole Moments (Debye-Ang) + XX -26.9111 XY -0.0187 YY -26.3744 + XZ 0.0000 YZ -0.0000 ZZ -27.1012 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5680 XYZ 0.2374 + YYZ -1.0944 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9915 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.3750 XXXY -36.9866 XXYY -58.4004 + XYYY -39.6800 YYYY -78.4007 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.9586 XYZZ -14.0912 YYZZ -33.5457 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.7889 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018666 0.0039983 -0.0039983 0.0018666 0.0000341 0.0016132 + 2 0.0130400 -0.0150406 0.0150405 -0.0130399 -0.0000102 0.0003396 + 3 0.0039088 -0.0039374 -0.0039377 0.0039091 0.0000789 -0.0018986 + 7 8 9 10 11 12 + 1 -0.0008531 0.0045721 -0.0056432 0.0056432 -0.0045721 0.0008531 + 2 -0.0007614 0.0048439 -0.0000488 0.0000490 -0.0048440 0.0007614 + 3 0.0020847 -0.0095334 0.0092969 0.0092969 -0.0095333 0.0020847 + 13 14 + 1 -0.0000341 -0.0016132 + 2 0.0000102 -0.0003396 + 3 0.0000789 -0.0018986 + Max gradient component = 1.504E-02 + RMS gradient = 5.823E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3899306526 0.5652479197 -0.5882969979 + 2 C 0.7717267093 0.1157277704 0.7512256289 + 3 C -0.7717205288 -0.1156966604 0.7512281857 + 4 C -1.3899249288 -0.5652433618 -0.5882853196 + 5 H 2.4510879318 0.7539401971 -0.4541302671 + 6 H 0.9301022481 1.4793885099 -0.9508842016 + 7 H 1.2783804189 -0.1991827082 -1.3497954387 + 8 H 1.0013572486 0.9429105932 1.4193792489 + 9 H 1.2507931991 -0.7661481513 1.1722612313 + 10 H -1.2507868750 0.7661876070 1.1722464707 + 11 H -1.0013508402 -0.9428662389 1.4193982804 + 12 H -1.2783749549 0.1991721716 -1.3497989509 + 13 H -2.4510821623 -0.7539329798 -0.4541144868 + 14 H -0.9300966479 -1.4793911390 -0.9508545599 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456239452 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.518 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 32 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.935867 0.045000 0.045001 0.059396 0.077771 0.077783 + 0.082398 0.082409 0.084053 0.084390 0.107859 0.107860 + 0.135095 0.150449 0.160000 0.186297 0.220123 0.230715 + 0.268647 0.283141 0.283213 0.350056 0.350242 0.350639 + 0.351240 0.352654 0.352655 0.353248 0.353268 0.354278 + 0.354545 1.079942 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00047758 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00395725 + Step Taken. Stepsize is 0.159204 + + Maximum Tolerance Cnvgd? + Gradient 0.024381 0.000300 NO + Displacement 0.116433 0.001200 NO + Energy change 0.002567 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186654 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.29004533 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542665 + C ( 3) 2.622167 1.558059 + C ( 4) 2.974268 2.622167 1.542665 + H ( 5) 1.086086 2.164614 3.541339 4.038276 + H ( 6) 1.085403 2.174256 2.857683 3.077217 1.758844 + H ( 7) 1.085519 2.196213 2.938970 2.776792 1.755777 1.760343 + H ( 8) 2.108202 1.088954 2.152739 3.455944 2.409732 2.446986 + H ( 9) 2.190048 1.087273 2.184231 3.175167 2.505935 3.082186 + H ( 10) 3.175167 2.184231 1.087273 2.190048 4.046633 3.090075 + H ( 11) 3.455944 2.152739 1.088954 2.108202 4.266864 3.871410 + H ( 12) 2.776792 2.938970 2.196213 1.085519 3.851296 2.556283 + H ( 13) 4.038276 3.541339 2.164614 1.086086 5.105510 4.045351 + H ( 14) 3.077217 2.857683 2.174256 1.085403 4.045351 3.461523 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038490 + H ( 9) 2.574633 1.743265 + H ( 10) 3.696034 2.285389 2.978412 + H ( 11) 3.675874 2.698153 2.285389 1.743265 + H ( 12) 2.556826 3.675874 3.696034 2.574633 3.038490 + H ( 13) 3.851296 4.266864 4.046633 2.505935 2.409732 1.755777 + H ( 14) 2.556283 3.871410 3.090075 3.082186 2.446986 1.760343 + H ( 13) + H ( 14) 1.758844 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000148 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294485076 1.82e-01 + 2 -155.4340230801 1.09e-02 + 3 -155.4571959502 2.84e-03 + 4 -155.4586893292 3.53e-04 + 5 -155.4587112882 1.85e-05 + 6 -155.4587113622 2.48e-06 + 7 -155.4587113633 4.18e-07 + 8 -155.4587113634 5.83e-08 + 9 -155.4587113634 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.59s wall 0.00s + SCF energy in the final basis set = -155.4587113634 + Total energy in the final basis set = -155.4587113634 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0311 -11.0311 -1.0248 -0.9375 -0.8443 -0.7407 + -0.6054 -0.5820 -0.5414 -0.5009 -0.4999 -0.4826 -0.4235 -0.4207 + -0.4183 + -- Virtual -- + 0.6105 0.6123 0.6204 0.6774 0.6952 0.7271 0.7296 0.7428 + 0.7800 0.7908 0.7943 0.8179 0.8579 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178029 + 2 C -0.096935 + 3 C -0.096935 + 4 C -0.178029 + 5 H 0.057142 + 6 H 0.056843 + 7 H 0.056982 + 8 H 0.051320 + 9 H 0.052677 + 10 H 0.052677 + 11 H 0.051320 + 12 H 0.056982 + 13 H 0.057142 + 14 H 0.056843 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0567 + Tot 0.0567 + Quadrupole Moments (Debye-Ang) + XX -26.9096 XY -0.1163 YY -26.4619 + XZ 0.0000 YZ -0.0000 ZZ -27.0482 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6366 XYZ 0.2813 + YYZ -1.0642 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.5956 XXXY -36.1077 XXYY -57.9003 + XYYY -38.6959 YYYY -77.4450 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5586 XYZZ -13.6621 YYZZ -33.6481 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -135.1853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0013647 0.0026968 -0.0026968 0.0013647 0.0000266 0.0000281 + 2 0.0056625 -0.0162352 0.0162351 -0.0056625 -0.0004025 -0.0001279 + 3 0.0012218 -0.0021828 -0.0021831 0.0012219 0.0001195 0.0001329 + 7 8 9 10 11 12 + 1 0.0002344 0.0003646 -0.0009881 0.0009881 -0.0003646 -0.0002344 + 2 -0.0000725 0.0040004 0.0020439 -0.0020438 -0.0040005 0.0000725 + 3 -0.0004214 -0.0049184 0.0060484 0.0060485 -0.0049183 -0.0004214 + 13 14 + 1 -0.0000266 -0.0000281 + 2 0.0004025 0.0001279 + 3 0.0001195 0.0001329 + Max gradient component = 1.624E-02 + RMS gradient = 4.329E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3788934165 0.5569840491 -0.5899762611 + 2 C 0.7715069292 0.1080382235 0.7551422201 + 3 C -0.7715007474 -0.1080070359 0.7551446244 + 4 C -1.3788876932 -0.5569795245 -0.5899647504 + 5 H 2.4408664724 0.7474942865 -0.4654673558 + 6 H 0.9080707785 1.4734124250 -0.9314205423 + 7 H 1.2633565154 -0.1956509861 -1.3636326142 + 8 H 0.9889782213 0.9175932643 1.4502302790 + 9 H 1.2714544537 -0.7753167833 1.1448840748 + 10 H -1.2714481390 0.7753556962 1.1448691395 + 11 H -0.9889718024 -0.9175482984 1.4502488044 + 12 H -1.2633510561 0.1956401751 -1.3636360615 + 13 H -2.4408607067 -0.7474872939 -0.4654517067 + 14 H -0.9080651715 -1.4734146683 -0.9313910266 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458711363 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.998 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.922791 0.032998 0.045008 0.066029 0.077771 0.077776 + 0.082380 0.082398 0.084053 0.084534 0.107849 0.107860 + 0.135095 0.139409 0.159923 0.160000 0.193031 0.258216 + 0.274019 0.283141 0.284447 0.350299 0.350639 0.351682 + 0.352660 0.353248 0.353366 0.354278 0.357847 1.103252 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000006 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00282114 + Step Taken. Stepsize is 0.277097 + + Maximum Tolerance Cnvgd? + Gradient 0.007507 0.000300 NO + Displacement 0.173960 0.001200 NO + Energy change -0.002472 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.226979 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27149194 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542256 + C ( 3) 2.624053 1.557051 + C ( 4) 2.982678 2.624053 1.542256 + H ( 5) 1.086162 2.167650 3.544995 4.044546 + H ( 6) 1.085789 2.174237 2.868592 3.101276 1.757684 + H ( 7) 1.084772 2.191722 2.927896 2.768573 1.756953 1.760144 + H ( 8) 2.142108 1.089236 2.149884 3.468093 2.448964 2.490898 + H ( 9) 2.157591 1.087092 2.184135 3.152766 2.476539 3.059697 + H ( 10) 3.152766 2.184135 1.087092 2.157591 4.037723 3.061610 + H ( 11) 3.468093 2.149884 1.089236 2.142108 4.274094 3.884571 + H ( 12) 2.768573 2.927896 2.191722 1.084772 3.842746 2.570700 + H ( 13) 4.044546 3.544995 2.167650 1.086162 5.111063 4.063036 + H ( 14) 3.101276 2.868592 2.174237 1.085789 4.063036 3.500297 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060670 + H ( 9) 2.527973 1.743284 + H ( 10) 3.654976 2.303154 3.004819 + H ( 11) 3.695199 2.647244 2.303154 1.743284 + H ( 12) 2.525550 3.695199 3.654976 2.527973 3.060670 + H ( 13) 3.842746 4.274094 4.037723 2.476539 2.448964 1.756953 + H ( 14) 2.570700 3.884571 3.061610 3.059697 2.490898 1.760144 + H ( 13) + H ( 14) 1.757684 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311577049 1.82e-01 + 2 -155.4359135631 1.09e-02 + 3 -155.4591023415 2.84e-03 + 4 -155.4605938594 3.53e-04 + 5 -155.4606158226 1.86e-05 + 6 -155.4606158974 2.55e-06 + 7 -155.4606158986 4.32e-07 + 8 -155.4606158986 6.40e-08 + 9 -155.4606158986 7.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4606158986 + Total energy in the final basis set = -155.4606158986 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0311 -11.0311 -1.0249 -0.9375 -0.8446 -0.7410 + -0.6043 -0.5824 -0.5425 -0.5012 -0.5008 -0.4808 -0.4233 -0.4231 + -0.4184 + -- Virtual -- + 0.6139 0.6147 0.6196 0.6803 0.6909 0.7304 0.7306 0.7408 + 0.7815 0.7914 0.7958 0.8155 0.8523 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178542 + 2 C -0.096370 + 3 C -0.096370 + 4 C -0.178542 + 5 H 0.057359 + 6 H 0.055858 + 7 H 0.058104 + 8 H 0.052019 + 9 H 0.051572 + 10 H 0.051572 + 11 H 0.052019 + 12 H 0.058104 + 13 H 0.057359 + 14 H 0.055858 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0496 + Tot 0.0496 + Quadrupole Moments (Debye-Ang) + XX -26.8855 XY -0.1537 YY -26.5383 + XZ 0.0000 YZ -0.0000 ZZ -27.0101 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7361 XYZ 0.3543 + YYZ -1.1184 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9591 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.3472 XXXY -36.7447 XXYY -58.1286 + XYYY -39.3535 YYYY -78.3107 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.5769 XYZZ -13.6007 YYZZ -33.8694 + XZZZ 0.0004 YZZZ -0.0004 ZZZZ -134.4689 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010219 0.0004524 -0.0004524 -0.0010219 0.0001245 -0.0003583 + 2 -0.0021346 -0.0067716 0.0067716 0.0021345 0.0001049 -0.0000217 + 3 -0.0005845 -0.0007686 -0.0007688 -0.0005846 -0.0002440 0.0009833 + 7 8 9 10 11 12 + 1 0.0002115 -0.0013906 0.0013723 -0.0013723 0.0013906 -0.0002115 + 2 0.0005345 0.0019894 0.0024515 -0.0024515 -0.0019895 -0.0005345 + 3 -0.0004844 -0.0008401 0.0019384 0.0019385 -0.0008401 -0.0004843 + 13 14 + 1 -0.0001245 0.0003583 + 2 -0.0001049 0.0000217 + 3 -0.0002440 0.0009833 + Max gradient component = 6.772E-03 + RMS gradient = 1.859E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3794191767 0.5668374953 -0.5873917021 + 2 C 0.7702094557 0.1135222272 0.7549657131 + 3 C -0.7702032739 -0.1134910431 0.7549682256 + 4 C -1.3794134526 -0.5668329194 -0.5873799959 + 5 H 2.4438235604 0.7473205119 -0.4681535785 + 6 H 0.9168554247 1.4907706812 -0.9210375172 + 7 H 1.2498814906 -0.1800168721 -1.3633812187 + 8 H 0.9848157092 0.8843982658 1.4939706947 + 9 H 1.2806271618 -0.7856249470 1.0907873626 + 10 H -1.2806208655 0.7856627876 1.0907722261 + 11 H -0.9848092755 -0.8843524329 1.4939885607 + 12 H -1.2498760311 0.1800060661 -1.3633843607 + 13 H -2.4438177956 -0.7473135726 -0.4681379318 + 14 H -0.9168498143 -1.4907727187 -0.9210076545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460615899 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 29.999 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882066 0.019258 0.045000 0.045044 0.077771 0.077975 + 0.082398 0.082448 0.084724 0.107860 0.107870 0.135095 + 0.145308 0.159999 0.160000 0.161049 0.210679 0.220123 + 0.262048 0.274914 0.283141 0.285069 0.350056 0.350371 + 0.350639 0.352648 0.352654 0.352956 0.353248 0.353791 + 0.354278 0.358406 1.175961 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001723 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108896 + Step Taken. Stepsize is 0.216227 + + Maximum Tolerance Cnvgd? + Gradient 0.006642 0.000300 NO + Displacement 0.136110 0.001200 NO + Energy change -0.001905 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201378 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.51740827 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541666 + C ( 3) 2.614654 1.553348 + C ( 4) 2.960278 2.614654 1.541666 + H ( 5) 1.085911 2.164611 3.535789 4.018059 + H ( 6) 1.086162 2.182452 2.877348 3.102480 1.757755 + H ( 7) 1.085017 2.185150 2.901593 2.720784 1.757979 1.759808 + H ( 8) 2.161834 1.088424 2.155976 3.475620 2.467053 2.529102 + H ( 9) 2.143581 1.088443 2.170224 3.112835 2.462458 3.056379 + H ( 10) 3.112835 2.170224 1.088443 2.143581 4.008311 3.027244 + H ( 11) 3.475620 2.155976 1.088424 2.161834 4.278782 3.898956 + H ( 12) 2.720784 2.901593 2.185150 1.085017 3.793031 2.549191 + H ( 13) 4.018059 3.535789 2.164611 1.085911 5.083040 4.052254 + H ( 14) 3.102480 2.877348 2.182452 1.086162 4.052254 3.522280 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070419 + H ( 9) 2.496149 1.745464 + H ( 10) 3.598340 2.316125 3.004604 + H ( 11) 3.697776 2.628940 2.316125 1.745464 + H ( 12) 2.450463 3.697776 3.598340 2.496149 3.070419 + H ( 13) 3.793031 4.278782 4.008311 2.462458 2.467053 1.757979 + H ( 14) 2.549191 3.898956 3.027244 3.056379 2.529102 1.759808 + H ( 13) + H ( 14) 1.757755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368037716 1.82e-01 + 2 -155.4365199694 1.09e-02 + 3 -155.4596971614 2.83e-03 + 4 -155.4611842933 3.51e-04 + 5 -155.4612060533 1.84e-05 + 6 -155.4612061268 2.35e-06 + 7 -155.4612061278 4.25e-07 + 8 -155.4612061279 6.46e-08 + 9 -155.4612061279 8.02e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 0.00s + SCF energy in the final basis set = -155.4612061279 + Total energy in the final basis set = -155.4612061279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0311 -11.0311 -1.0260 -0.9369 -0.8451 -0.7408 + -0.6038 -0.5842 -0.5423 -0.5021 -0.5004 -0.4801 -0.4249 -0.4215 + -0.4192 + -- Virtual -- + 0.6125 0.6182 0.6244 0.6789 0.6883 0.7298 0.7303 0.7438 + 0.7814 0.7923 0.7988 0.8138 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178516 + 2 C -0.096133 + 3 C -0.096133 + 4 C -0.178516 + 5 H 0.057314 + 6 H 0.055424 + 7 H 0.058767 + 8 H 0.052635 + 9 H 0.050510 + 10 H 0.050510 + 11 H 0.052635 + 12 H 0.058767 + 13 H 0.057314 + 14 H 0.055424 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0377 + Tot 0.0377 + Quadrupole Moments (Debye-Ang) + XX -26.9216 XY -0.1591 YY -26.5670 + XZ 0.0000 YZ -0.0000 ZZ -26.9803 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8286 XYZ 0.4087 + YYZ -1.2186 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0155 + Hexadecapole Moments (Debye-Ang^3) + XXXX -257.1322 XXXY -36.9994 XXYY -57.6372 + XYYY -39.5937 YYYY -79.2015 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -67.9895 XYZZ -13.4214 YYZZ -34.1519 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.6216 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001137 -0.0013959 0.0013959 -0.0001137 -0.0001821 -0.0001039 + 2 -0.0043892 0.0038693 -0.0038693 0.0043892 -0.0000647 0.0001415 + 3 -0.0012352 0.0006218 0.0006219 -0.0012353 0.0002366 0.0002002 + 7 8 9 10 11 12 + 1 -0.0004432 -0.0012173 0.0007585 -0.0007584 0.0012173 0.0004432 + 2 0.0000664 0.0001909 0.0006299 -0.0006299 -0.0001909 -0.0000664 + 3 -0.0007347 0.0005621 0.0003493 0.0003493 0.0005621 -0.0007347 + 13 14 + 1 0.0001821 0.0001039 + 2 0.0000647 -0.0001415 + 3 0.0002366 0.0002002 + Max gradient component = 4.389E-03 + RMS gradient = 1.413E-03 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3630156042 0.5770704643 -0.5861822891 + 2 C 0.7674499363 0.1193796526 0.7601289848 + 3 C -0.7674437528 -0.1193483662 0.7601316125 + 4 C -1.3630098797 -0.5770658644 -0.5861703857 + 5 H 2.4307770613 0.7420683077 -0.4772652348 + 6 H 0.9109421345 1.5072496362 -0.9180613094 + 7 H 1.2134923847 -0.1692229859 -1.3594545769 + 8 H 0.9946110282 0.8594340933 1.5252335997 + 9 H 1.2725356748 -0.7984624022 1.0553605891 + 10 H -1.2725293906 0.7984995406 1.0553451954 + 11 H -0.9946045838 -0.8593876407 1.5252509741 + 12 H -1.2134869239 0.1692122578 -1.3594575174 + 13 H -2.4307712996 -0.7420615490 -0.4772496967 + 14 H -0.9109365231 -1.5072516146 -0.9180311219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461206128 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856244 0.016994 0.045385 0.078246 0.082398 0.082446 + 0.084475 0.107860 0.109020 0.135095 0.144993 0.160000 + 0.160007 0.161654 0.215309 0.220123 0.256204 0.283141 + 0.283959 0.291275 0.350486 0.350639 0.352288 0.352654 + 0.352831 0.353248 0.354278 0.354333 0.357759 1.217857 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000922 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016736 + Step Taken. Stepsize is 0.055607 + + Maximum Tolerance Cnvgd? + Gradient 0.005143 0.000300 NO + Displacement 0.038819 0.001200 NO + Energy change -0.000590 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.091971 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26791184 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542007 + C ( 3) 2.625310 1.557557 + C ( 4) 2.986231 2.625310 1.542007 + H ( 5) 1.086134 2.166156 3.545585 4.042959 + H ( 6) 1.085984 2.184316 2.892625 3.132310 1.757817 + H ( 7) 1.084351 2.182937 2.909846 2.748644 1.755970 1.760052 + H ( 8) 2.161096 1.088030 2.163665 3.488261 2.465267 2.533645 + H ( 9) 2.138748 1.088610 2.168325 3.113639 2.459556 3.053977 + H ( 10) 3.113639 2.168325 1.088610 2.138748 4.010192 3.032232 + H ( 11) 3.488261 2.163665 1.088030 2.161096 4.289719 3.913754 + H ( 12) 2.748644 2.909846 2.182937 1.084351 3.822199 2.582857 + H ( 13) 4.042959 3.545585 2.166156 1.086134 5.106898 4.081872 + H ( 14) 3.132310 2.892625 2.184316 1.085984 4.081872 3.551900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067535 + H ( 9) 2.484732 1.746118 + H ( 10) 3.597822 2.322604 3.003104 + H ( 11) 3.710988 2.633539 2.322604 1.746118 + H ( 12) 2.480327 3.710988 3.597822 2.484732 3.067535 + H ( 13) 3.822199 4.289719 4.010192 2.459556 2.465267 1.755970 + H ( 14) 2.582857 3.913754 3.032232 3.053977 2.533645 1.760052 + H ( 13) + H ( 14) 1.757817 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000143 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3309696693 1.82e-01 + 2 -155.4365348171 1.09e-02 + 3 -155.4597508846 2.84e-03 + 4 -155.4612424860 3.50e-04 + 5 -155.4612641647 1.86e-05 + 6 -155.4612642394 2.44e-06 + 7 -155.4612642405 4.31e-07 + 8 -155.4612642406 6.48e-08 + 9 -155.4612642406 8.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.25s wall 1.00s + SCF energy in the final basis set = -155.4612642406 + Total energy in the final basis set = -155.4612642406 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0313 -11.0313 -1.0250 -0.9376 -0.8446 -0.7411 + -0.6034 -0.5834 -0.5429 -0.5013 -0.5010 -0.4799 -0.4251 -0.4224 + -0.4182 + -- Virtual -- + 0.6106 0.6171 0.6243 0.6801 0.6885 0.7283 0.7315 0.7452 + 0.7818 0.7905 0.7983 0.8135 0.8468 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178750 + 2 C -0.096052 + 3 C -0.096052 + 4 C -0.178750 + 5 H 0.057548 + 6 H 0.055477 + 7 H 0.058762 + 8 H 0.052828 + 9 H 0.050186 + 10 H 0.050186 + 11 H 0.052828 + 12 H 0.058762 + 13 H 0.057548 + 14 H 0.055477 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0355 + Tot 0.0355 + Quadrupole Moments (Debye-Ang) + XX -26.8847 XY -0.1417 YY -26.5687 + XZ 0.0000 YZ -0.0000 ZZ -26.9920 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8379 XYZ 0.4360 + YYZ -1.2336 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0087 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.9439 XXXY -37.7916 XXYY -58.2694 + XYYY -40.4279 YYYY -79.9831 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.3658 XYZZ -13.6540 YYZZ -34.1914 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -133.9593 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012150 -0.0002158 0.0002158 -0.0012150 0.0001165 0.0000750 + 2 -0.0043229 0.0076576 -0.0076576 0.0043228 -0.0001182 0.0000265 + 3 -0.0011645 0.0013431 0.0013432 -0.0011646 -0.0002497 0.0003096 + 7 8 9 10 11 12 + 1 0.0000205 -0.0002262 0.0003544 -0.0003544 0.0002262 -0.0000205 + 2 0.0003289 -0.0000006 0.0002482 -0.0002482 0.0000006 -0.0003289 + 3 0.0000573 0.0000656 -0.0003615 -0.0003615 0.0000656 0.0000573 + 13 14 + 1 -0.0001165 -0.0000750 + 2 0.0001182 -0.0000265 + 3 -0.0002497 0.0003096 + Max gradient component = 7.658E-03 + RMS gradient = 1.984E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3739391353 0.5845478901 -0.5838609017 + 2 C 0.7689386215 0.1234429336 0.7574603003 + 3 C -0.7689324388 -0.1234117000 0.7574630090 + 4 C -1.3739334099 -0.5845432443 -0.5838488463 + 5 H 2.4417273781 0.7470527324 -0.4693736148 + 6 H 0.9259034186 1.5154880818 -0.9184895238 + 7 H 1.2295736667 -0.1617472527 -1.3571778665 + 8 H 0.9995816918 0.8571842428 1.5270301777 + 9 H 1.2715261528 -0.7986605099 1.0441708870 + 10 H -1.2715198724 0.7986974265 1.0441554890 + 11 H -0.9995752468 -0.8571377546 1.5270475093 + 12 H -1.2295682051 0.1617365697 -1.3571806533 + 13 H -2.4417216137 -0.7470458172 -0.4693579742 + 14 H -0.9258978073 -1.5154900688 -0.9184591680 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461264241 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017877 0.043092 0.078297 0.082227 0.083875 0.109539 + 0.142333 0.160105 0.162083 0.205786 0.248693 0.283383 + 0.346169 0.350845 0.351752 0.352841 0.354232 0.437142 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002931 + Step Taken. Stepsize is 0.015069 + + Maximum Tolerance Cnvgd? + Gradient 0.002080 0.000300 NO + Displacement 0.012365 0.001200 NO + Energy change -0.000058 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.030532 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.36813306 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541721 + C ( 3) 2.621235 1.555310 + C ( 4) 2.977669 2.621235 1.541721 + H ( 5) 1.086096 2.165025 3.541340 4.034673 + H ( 6) 1.086062 2.185238 2.888737 3.122758 1.757982 + H ( 7) 1.084564 2.182053 2.906005 2.739729 1.756415 1.760318 + H ( 8) 2.160222 1.088039 2.162704 3.485400 2.462709 2.534709 + H ( 9) 2.140807 1.088710 2.165922 3.109965 2.461745 3.056338 + H ( 10) 3.109965 2.165922 1.088710 2.140807 4.005504 3.028951 + H ( 11) 3.485400 2.162704 1.088039 2.160222 4.287274 3.911039 + H ( 12) 2.739729 2.906005 2.182053 1.084564 3.813155 2.570936 + H ( 13) 4.034673 3.541340 2.165025 1.086096 5.098832 4.072533 + H ( 14) 3.122758 2.888737 2.185238 1.086062 4.072533 3.541550 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066455 + H ( 9) 2.485204 1.745970 + H ( 10) 3.595483 2.320285 3.000161 + H ( 11) 3.706711 2.635080 2.320285 1.745970 + H ( 12) 2.473489 3.706711 3.595483 2.485204 3.066455 + H ( 13) 3.813155 4.287274 4.005504 2.461745 2.462709 1.756415 + H ( 14) 2.570936 3.911039 3.028951 3.056338 2.534709 1.760318 + H ( 13) + H ( 14) 1.757982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343650914 1.82e-01 + 2 -155.4365667254 1.09e-02 + 3 -155.4597704954 2.83e-03 + 4 -155.4612600045 3.51e-04 + 5 -155.4612817512 1.85e-05 + 6 -155.4612818252 2.41e-06 + 7 -155.4612818262 4.26e-07 + 8 -155.4612818263 6.37e-08 + 9 -155.4612818263 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612818263 + Total energy in the final basis set = -155.4612818263 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0313 -1.0255 -0.9374 -0.8448 -0.7409 + -0.6036 -0.5839 -0.5427 -0.5012 -0.5010 -0.4801 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6108 0.6172 0.6254 0.6797 0.6887 0.7283 0.7310 0.7454 + 0.7817 0.7911 0.7987 0.8137 0.8474 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178635 + 2 C -0.096102 + 3 C -0.096102 + 4 C -0.178635 + 5 H 0.057479 + 6 H 0.055523 + 7 H 0.058720 + 8 H 0.052782 + 9 H 0.050234 + 10 H 0.050234 + 11 H 0.052782 + 12 H 0.058720 + 13 H 0.057479 + 14 H 0.055523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.8993 XY -0.1418 YY -26.5619 + XZ 0.0000 YZ -0.0000 ZZ -26.9936 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8325 XYZ 0.4338 + YYZ -1.2387 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0122 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9046 XXXY -37.5625 XXYY -58.0431 + XYYY -40.2077 YYYY -79.8303 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.2079 XYZZ -13.5842 YYZZ -34.1692 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.1332 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006218 -0.0011974 0.0011974 -0.0006218 0.0000528 0.0001226 + 2 -0.0037766 0.0071933 -0.0071932 0.0037766 -0.0001618 0.0001090 + 3 -0.0010035 0.0009522 0.0009524 -0.0010036 -0.0000476 0.0000892 + 7 8 9 10 11 12 + 1 -0.0001477 -0.0001465 0.0000688 -0.0000688 0.0001465 0.0001477 + 2 0.0000765 0.0000589 0.0000596 -0.0000596 -0.0000589 -0.0000765 + 3 0.0000017 -0.0000077 0.0000157 0.0000157 -0.0000077 0.0000017 + 13 14 + 1 -0.0000528 -0.0001226 + 2 0.0001618 -0.0001090 + 3 -0.0000476 0.0000892 + Max gradient component = 7.193E-03 + RMS gradient = 1.824E-03 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698958247 0.5831159238 -0.5843412834 + 2 C 0.7679236305 0.1226744789 0.7582406227 + 3 C -0.7679174476 -0.1226432298 0.7582433158 + 4 C -1.3698900996 -0.5831112874 -0.5843292578 + 5 H 2.4374955555 0.7470993918 -0.4705617350 + 6 H 0.9204507706 1.5127515244 -0.9209520986 + 7 H 1.2256225849 -0.1655126657 -1.3557161991 + 8 H 1.0003573188 0.8574635262 1.5262831788 + 9 H 1.2691164459 -0.7997271552 1.0468070698 + 10 H -1.2691101646 0.7997641240 1.0467916498 + 11 H -1.0003508740 -0.8574170528 1.5263005162 + 12 H -1.2256171228 0.1655020116 -1.3557190619 + 13 H -2.4374897916 -0.7470925001 -0.4705460949 + 14 H -0.9204451602 -1.5127535603 -0.9209217989 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461281826 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017863 0.029305 0.078313 0.082366 0.084165 0.109840 + 0.143035 0.160255 0.162118 0.213621 0.252716 0.283812 + 0.348488 0.351134 0.351799 0.352778 0.355026 0.476503 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000824 + Step Taken. Stepsize is 0.016514 + + Maximum Tolerance Cnvgd? + Gradient 0.000307 0.000300 NO + Displacement 0.012290 0.001200 NO + Energy change -0.000018 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019196 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38833450 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541739 + C ( 3) 2.620262 1.555110 + C ( 4) 2.974894 2.620262 1.541739 + H ( 5) 1.086055 2.164795 3.540387 4.032506 + H ( 6) 1.086046 2.185550 2.886253 3.116919 1.757961 + H ( 7) 1.084648 2.182064 2.906555 2.739072 1.756475 1.760293 + H ( 8) 2.159761 1.088021 2.162995 3.484829 2.460647 2.535860 + H ( 9) 2.141658 1.088764 2.165962 3.109588 2.463711 3.057193 + H ( 10) 3.109588 2.165962 1.088764 2.141658 4.004035 3.027581 + H ( 11) 3.484829 2.162995 1.088021 2.159761 4.287406 3.909173 + H ( 12) 2.739072 2.906555 2.182064 1.084648 3.812565 2.565495 + H ( 13) 4.032506 3.540387 2.164795 1.086055 5.096982 4.068089 + H ( 14) 3.116919 2.886253 2.185550 1.086046 4.068089 3.532784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066042 + H ( 9) 2.484823 1.745817 + H ( 10) 3.597247 2.320505 3.000026 + H ( 11) 3.706469 2.636698 2.320505 1.745817 + H ( 12) 2.477029 3.706469 3.597247 2.484823 3.066042 + H ( 13) 3.812565 4.287406 4.004035 2.463711 2.460647 1.756475 + H ( 14) 2.565495 3.909173 3.027581 3.057193 2.535860 1.760293 + H ( 13) + H ( 14) 1.757961 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000144 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3345116676 1.82e-01 + 2 -155.4365757860 1.09e-02 + 3 -155.4597775550 2.83e-03 + 4 -155.4612668685 3.51e-04 + 5 -155.4612886434 1.85e-05 + 6 -155.4612887173 2.40e-06 + 7 -155.4612887183 4.24e-07 + 8 -155.4612887184 6.34e-08 + 9 -155.4612887184 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4612887184 + Total energy in the final basis set = -155.4612887184 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8448 -0.7409 + -0.6037 -0.5839 -0.5425 -0.5012 -0.5010 -0.4802 -0.4249 -0.4226 + -0.4183 + -- Virtual -- + 0.6109 0.6171 0.6255 0.6795 0.6890 0.7282 0.7308 0.7453 + 0.7816 0.7913 0.7985 0.8138 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178611 + 2 C -0.096098 + 3 C -0.096098 + 4 C -0.178611 + 5 H 0.057453 + 6 H 0.055553 + 7 H 0.058680 + 8 H 0.052761 + 9 H 0.050262 + 10 H 0.050262 + 11 H 0.052761 + 12 H 0.058680 + 13 H 0.057453 + 14 H 0.055553 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9017 XY -0.1414 YY -26.5600 + XZ 0.0000 YZ -0.0000 ZZ -26.9944 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8297 XYZ 0.4353 + YYZ -1.2433 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0191 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.7096 XXXY -37.4208 XXYY -57.9629 + XYYY -40.0946 YYYY -79.7147 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1742 XYZZ -13.5492 YYZZ -34.1485 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.2293 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004721 -0.0012360 0.0012360 -0.0004721 0.0000035 0.0001369 + 2 -0.0035461 0.0069733 -0.0069732 0.0035460 -0.0001676 0.0000925 + 3 -0.0009645 0.0009060 0.0009061 -0.0009646 0.0000010 0.0000121 + 7 8 9 10 11 12 + 1 -0.0001640 -0.0000661 0.0000472 -0.0000472 0.0000661 0.0001640 + 2 0.0000083 0.0000580 0.0000165 -0.0000165 -0.0000580 -0.0000083 + 3 -0.0000399 -0.0000673 0.0001526 0.0001526 -0.0000673 -0.0000399 + 13 14 + 1 -0.0000035 -0.0001369 + 2 0.0001676 -0.0000925 + 3 0.0000010 0.0000121 + Max gradient component = 6.973E-03 + RMS gradient = 1.757E-03 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3689072937 0.5818955772 -0.5845402475 + 2 C 0.7679289268 0.1220071605 0.7586972502 + 3 C -0.7679227438 -0.1219759024 0.7586999302 + 4 C -1.3689015687 -0.5818909448 -0.5845282464 + 5 H 2.4359638461 0.7489361407 -0.4705131490 + 6 H 0.9171421679 1.5096332635 -0.9232233832 + 7 H 1.2269870802 -0.1686106327 -1.3546440011 + 8 H 1.0015399598 0.8573258748 1.5258497097 + 9 H 1.2685524150 -0.8004946143 1.0481334477 + 10 H -1.2685461333 0.8005316094 1.0481180124 + 11 H -1.0015335152 -0.8572794100 1.5258670447 + 12 H -1.2269816177 0.1685999999 -1.3546469248 + 13 H -2.4359580821 -0.7489292481 -0.4704974730 + 14 H -0.9171365582 -1.5096353444 -0.9231931464 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461288718 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.006261 0.019475 0.078482 0.082402 0.084398 0.111029 + 0.143532 0.160626 0.162659 0.227821 0.262390 0.284083 + 0.348414 0.351132 0.352259 0.354268 0.355129 0.587290 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00002402 + Step Taken. Stepsize is 0.060935 + + Maximum Tolerance Cnvgd? + Gradient 0.000345 0.000300 NO + Displacement 0.039634 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.063514 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.42589367 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541731 + C ( 3) 2.618549 1.554513 + C ( 4) 2.970507 2.618549 1.541731 + H ( 5) 1.086051 2.164723 3.538766 4.030415 + H ( 6) 1.086022 2.185713 2.878427 3.100784 1.757988 + H ( 7) 1.084732 2.181953 2.910729 2.743781 1.756570 1.760297 + H ( 8) 2.159228 1.088037 2.163216 3.483848 2.454999 2.540688 + H ( 9) 2.142672 1.088794 2.165493 3.108272 2.470105 3.058077 + H ( 10) 3.108272 2.165493 1.088794 2.142672 3.998908 3.021718 + H ( 11) 3.483848 2.163216 1.088037 2.159228 4.288540 3.902893 + H ( 12) 2.743781 2.910729 2.181953 1.084732 3.817756 2.552955 + H ( 13) 4.030415 3.538766 2.164723 1.086051 5.096037 4.057618 + H ( 14) 3.100784 2.878427 2.185713 1.086022 4.057618 3.505243 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.480633 1.745783 + H ( 10) 3.603827 2.320475 2.999379 + H ( 11) 3.708216 2.638683 2.320475 1.745783 + H ( 12) 2.497809 3.708216 3.603827 2.480633 3.065187 + H ( 13) 3.817756 4.288540 3.998908 2.470105 2.454999 1.756570 + H ( 14) 2.552955 3.902893 3.021718 3.058077 2.540688 1.760297 + H ( 13) + H ( 14) 1.757988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000145 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3351760936 1.82e-01 + 2 -155.4365976188 1.09e-02 + 3 -155.4597940275 2.83e-03 + 4 -155.4612827861 3.51e-04 + 5 -155.4613046079 1.84e-05 + 6 -155.4613046815 2.38e-06 + 7 -155.4613046825 4.22e-07 + 8 -155.4613046826 6.29e-08 + 9 -155.4613046826 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613046826 + Total energy in the final basis set = -155.4613046826 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0257 -0.9372 -0.8448 -0.7409 + -0.6038 -0.5840 -0.5423 -0.5012 -0.5010 -0.4805 -0.4248 -0.4225 + -0.4184 + -- Virtual -- + 0.6108 0.6171 0.6259 0.6792 0.6898 0.7278 0.7303 0.7452 + 0.7814 0.7919 0.7980 0.8140 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178548 + 2 C -0.096096 + 3 C -0.096096 + 4 C -0.178548 + 5 H 0.057412 + 6 H 0.055609 + 7 H 0.058589 + 8 H 0.052728 + 9 H 0.050305 + 10 H 0.050305 + 11 H 0.052728 + 12 H 0.058589 + 13 H 0.057412 + 14 H 0.055609 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9057 XY -0.1400 YY -26.5562 + XZ 0.0000 YZ -0.0000 ZZ -26.9971 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8283 XYZ 0.4473 + YYZ -1.2538 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0252 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.6049 XXXY -37.0207 XXYY -57.7979 + XYYY -39.8163 YYYY -79.3900 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.1387 XYZZ -13.4618 YYZZ -34.0714 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3740 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002682 -0.0014798 0.0014798 -0.0002682 -0.0000172 0.0000905 + 2 -0.0033410 0.0066831 -0.0066831 0.0033410 -0.0001245 0.0000509 + 3 -0.0009176 0.0008200 0.0008202 -0.0009176 0.0000645 -0.0000762 + 7 8 9 10 11 12 + 1 -0.0001100 0.0000629 -0.0000586 0.0000586 -0.0000629 0.0001100 + 2 -0.0000819 0.0000874 -0.0000557 0.0000557 -0.0000874 0.0000819 + 3 -0.0000456 -0.0001194 0.0002742 0.0002742 -0.0001194 -0.0000456 + 13 14 + 1 0.0000172 -0.0000905 + 2 0.0001245 -0.0000509 + 3 0.0000645 -0.0000762 + Max gradient component = 6.683E-03 + RMS gradient = 1.687E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3680564686 0.5782822221 -0.5847895370 + 2 C 0.7679428117 0.1199984508 0.7593729531 + 3 C -0.7679366284 -0.1199671793 0.7593755932 + 4 C -1.3680507436 -0.5782775946 -0.5847776078 + 5 H 2.4329919918 0.7569457247 -0.4686075137 + 6 H 0.9077846490 1.4992034601 -0.9304725597 + 7 H 1.2361072817 -0.1783532310 -1.3507759414 + 8 H 1.0043364622 0.8555796373 1.5254428187 + 9 H 1.2662320112 -0.8035565100 1.0495896314 + 10 H -1.2662257290 0.8035935340 1.0495741346 + 11 H -1.0043300176 -0.8555331806 1.5254601201 + 12 H -1.2361018178 0.1783426748 -1.3507790551 + 13 H -2.4329862272 -0.7569387942 -0.4685916800 + 14 H -0.9077790419 -1.4992056846 -0.9304425328 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461304683 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003946 0.020055 0.078481 0.082403 0.084411 0.111101 + 0.144076 0.160624 0.162643 0.226266 0.262396 0.284074 + 0.348694 0.351406 0.352251 0.354314 0.354991 0.609954 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001016 + Step Taken. Stepsize is 0.041847 + + Maximum Tolerance Cnvgd? + Gradient 0.000807 0.000300 NO + Displacement 0.031743 0.001200 NO + Energy change -0.000016 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.041556 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.41747809 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541839 + C ( 3) 2.618788 1.554948 + C ( 4) 2.970331 2.618788 1.541839 + H ( 5) 1.086034 2.165086 3.539095 4.031715 + H ( 6) 1.086005 2.185654 2.874345 3.092580 1.757852 + H ( 7) 1.084736 2.182019 2.914840 2.749990 1.756649 1.760219 + H ( 8) 2.159804 1.088009 2.163592 3.484232 2.452514 2.544859 + H ( 9) 2.142285 1.088775 2.165932 3.108116 2.473788 3.057662 + H ( 10) 3.108116 2.165932 1.088775 2.142285 3.996402 3.018155 + H ( 11) 3.484232 2.163592 1.088009 2.159804 4.290206 3.899436 + H ( 12) 2.749990 2.914840 2.182019 1.084736 3.824210 2.547923 + H ( 13) 4.031715 3.539095 2.165086 1.086034 5.098034 4.053372 + H ( 14) 3.092580 2.874345 2.185654 1.086005 4.053372 3.489070 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065252 + H ( 9) 2.476591 1.745826 + H ( 10) 3.608588 2.321388 3.000134 + H ( 11) 3.711083 2.638468 2.321388 1.745826 + H ( 12) 2.514657 3.711083 3.608588 2.476591 3.065252 + H ( 13) 3.824210 4.290206 3.996402 2.473788 2.452514 1.756649 + H ( 14) 2.547923 3.899436 3.018155 3.057662 2.544859 1.760219 + H ( 13) + H ( 14) 1.757852 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3343646640 1.82e-01 + 2 -155.4366043414 1.09e-02 + 3 -155.4598003125 2.83e-03 + 4 -155.4612893896 3.51e-04 + 5 -155.4613111923 1.84e-05 + 6 -155.4613112659 2.37e-06 + 7 -155.4613112669 4.22e-07 + 8 -155.4613112669 6.30e-08 + 9 -155.4613112670 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4613112670 + Total energy in the final basis set = -155.4613112670 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9372 -0.8447 -0.7410 + -0.6038 -0.5839 -0.5422 -0.5011 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4184 + -- Virtual -- + 0.6107 0.6171 0.6257 0.6790 0.6902 0.7274 0.7300 0.7451 + 0.7813 0.7921 0.7976 0.8141 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178544 + 2 C -0.096079 + 3 C -0.096079 + 4 C -0.178544 + 5 H 0.057418 + 6 H 0.055617 + 7 H 0.058557 + 8 H 0.052733 + 9 H 0.050299 + 10 H 0.050299 + 11 H 0.052733 + 12 H 0.058557 + 13 H 0.057418 + 14 H 0.055617 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0354 + Tot 0.0354 + Quadrupole Moments (Debye-Ang) + XX -26.9041 XY -0.1390 YY -26.5567 + XZ 0.0000 YZ -0.0000 ZZ -26.9973 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8311 XYZ 0.4574 + YYZ -1.2616 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0260 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.8768 XXXY -36.8120 XXYY -57.7539 + XYYY -39.6947 YYYY -79.2183 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.1686 XYZZ -13.4204 YYZZ -34.0279 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.4159 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003969 -0.0012181 0.0012181 -0.0003969 -0.0000416 0.0000453 + 2 -0.0034928 0.0068066 -0.0068066 0.0034928 -0.0000509 0.0000129 + 3 -0.0009710 0.0009536 0.0009537 -0.0009711 0.0000502 -0.0000733 + 7 8 9 10 11 12 + 1 -0.0000517 0.0000683 -0.0000296 0.0000296 -0.0000683 0.0000517 + 2 -0.0000764 0.0000243 -0.0000432 0.0000432 -0.0000243 0.0000764 + 3 -0.0000429 -0.0000870 0.0001704 0.0001704 -0.0000870 -0.0000429 + 13 14 + 1 0.0000416 -0.0000453 + 2 0.0000509 -0.0000129 + 3 0.0000502 -0.0000733 + Max gradient component = 6.807E-03 + RMS gradient = 1.720E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3688066477 0.5762770374 -0.5847921481 + 2 C 0.7683377701 0.1188761709 0.7596365228 + 3 C -0.7683315867 -0.1188448942 0.7596391408 + 4 C -1.3688009227 -0.5762724100 -0.5847802584 + 5 H 2.4321673272 0.7629338404 -0.4669265863 + 6 H 0.9029599837 1.4926709390 -0.9349575004 + 7 H 1.2437902218 -0.1840384851 -1.3483000089 + 8 H 1.0059357220 0.8535325587 1.5261810751 + 9 H 1.2653600988 -0.8056323632 1.0489186301 + 10 H -1.2653538168 0.8056693738 1.0489030918 + 11 H -1.0059292772 -0.8534860874 1.5261983364 + 12 H -1.2437847571 0.1840279781 -1.3483032328 + 13 H -2.4321615620 -0.7629268766 -0.4669106341 + 14 H -0.9029543782 -1.4926732525 -0.9349276046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461311267 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003659 0.019592 0.078480 0.082181 0.083888 0.110908 + 0.142597 0.160648 0.162529 0.213910 0.265341 0.284643 + 0.348531 0.351501 0.352116 0.354444 0.355029 0.505078 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000258 + Step Taken. Stepsize is 0.014744 + + Maximum Tolerance Cnvgd? + Gradient 0.000565 0.000300 NO + Displacement 0.012707 0.001200 NO + Energy change -0.000007 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014944 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.40341906 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541850 + C ( 3) 2.619426 1.555153 + C ( 4) 2.971981 2.619426 1.541850 + H ( 5) 1.086075 2.165444 3.539790 4.033869 + H ( 6) 1.086001 2.185308 2.873400 3.091520 1.757827 + H ( 7) 1.084661 2.182042 2.916808 2.754041 1.756635 1.760174 + H ( 8) 2.160373 1.088036 2.163451 3.484679 2.452377 2.546338 + H ( 9) 2.141564 1.088727 2.165956 3.108168 2.474738 3.056858 + H ( 10) 3.108168 2.165956 1.088727 2.141564 3.995785 3.016814 + H ( 11) 3.484679 2.163451 1.088036 2.160373 4.290935 3.898488 + H ( 12) 2.754041 2.916808 2.182042 1.084661 3.828424 2.548516 + H ( 13) 4.033869 3.539790 2.165444 1.086075 5.100416 4.053742 + H ( 14) 3.091520 2.873400 2.185308 1.086001 4.053742 3.485293 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065540 + H ( 9) 2.474610 1.745974 + H ( 10) 3.610207 2.321442 3.000393 + H ( 11) 3.712804 2.637178 2.321442 1.745974 + H ( 12) 2.522193 3.712804 3.610207 2.474610 3.065540 + H ( 13) 3.828424 4.290935 3.995785 2.474738 2.452377 1.756635 + H ( 14) 2.548516 3.898488 3.016814 3.056858 2.546338 1.760174 + H ( 13) + H ( 14) 1.757827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341050503 1.82e-01 + 2 -155.4366047824 1.09e-02 + 3 -155.4598015975 2.83e-03 + 4 -155.4612908561 3.51e-04 + 5 -155.4613126403 1.84e-05 + 6 -155.4613127140 2.37e-06 + 7 -155.4613127150 4.23e-07 + 8 -155.4613127150 6.33e-08 + 9 -155.4613127150 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.24s wall 0.00s + SCF energy in the final basis set = -155.4613127150 + Total energy in the final basis set = -155.4613127150 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0256 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4806 -0.4249 -0.4224 + -0.4183 + -- Virtual -- + 0.6107 0.6171 0.6255 0.6791 0.6903 0.7273 0.7300 0.7452 + 0.7813 0.7922 0.7975 0.8140 0.8488 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178558 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178558 + 5 H 0.057437 + 6 H 0.055603 + 7 H 0.058567 + 8 H 0.052744 + 9 H 0.050278 + 10 H 0.050278 + 11 H 0.052744 + 12 H 0.058567 + 13 H 0.057437 + 14 H 0.055603 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9022 XY -0.1388 YY -26.5581 + XZ 0.0000 YZ -0.0000 ZZ -26.9969 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8346 XYZ 0.4623 + YYZ -1.2622 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0203 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1459 XXXY -36.7792 XXYY -57.7783 + XYYY -39.6950 YYYY -79.1899 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2046 XYZZ -13.4189 YYZZ -34.0139 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3700 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005372 -0.0011510 0.0011510 -0.0005372 -0.0000001 0.0000038 + 2 -0.0037461 0.0069918 -0.0069918 0.0037461 -0.0000060 -0.0000034 + 3 -0.0010223 0.0010064 0.0010066 -0.0010223 0.0000109 -0.0000128 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000172 -0.0000176 0.0000176 -0.0000172 0.0000008 + 2 -0.0000107 0.0000143 -0.0000136 0.0000136 -0.0000143 0.0000107 + 3 -0.0000017 -0.0000126 0.0000321 0.0000321 -0.0000126 -0.0000017 + 13 14 + 1 0.0000001 -0.0000038 + 2 0.0000060 0.0000034 + 3 0.0000109 -0.0000128 + Max gradient component = 6.992E-03 + RMS gradient = 1.781E-03 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3698735107 0.5758692422 -0.5846609579 + 2 C 0.7684781000 0.1186391564 0.7594242314 + 3 C -0.7684719166 -0.1186078839 0.7594268448 + 4 C -1.3698677857 -0.5758646122 -0.5846490759 + 5 H 2.4327092681 0.7651831428 -0.4659173999 + 6 H 0.9022559605 1.4908899469 -0.9360412042 + 7 H 1.2474080483 -0.1853277975 -1.3475962583 + 8 H 1.0059552764 0.8525121851 1.5267943676 + 9 H 1.2650583054 -0.8063468328 1.0477572365 + 10 H -1.2650520238 0.8063838205 1.0477416840 + 11 H -1.0059488314 -0.8524657016 1.5268116087 + 12 H -1.2474025834 0.1853173043 -1.3475995064 + 13 H -2.4327035026 -0.7651761589 -0.4659014030 + 14 H -0.9022503553 -1.4908922819 -0.9360113440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312715 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004014 0.018719 0.078504 0.081746 0.083513 0.110678 + 0.140067 0.160637 0.162359 0.204836 0.267817 0.284848 + 0.347644 0.350813 0.352206 0.354339 0.355977 0.451207 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000012 + Step Taken. Stepsize is 0.001682 + + Maximum Tolerance Cnvgd? + Gradient 0.000107 0.000300 YES + Displacement 0.001472 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002155 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.39778712 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061234 1.82e-01 + 2 -155.4366041438 1.09e-02 + 3 -155.4598015572 2.83e-03 + 4 -155.4612909285 3.51e-04 + 5 -155.4613127036 1.84e-05 + 6 -155.4613127773 2.37e-06 + 7 -155.4613127783 4.23e-07 + 8 -155.4613127784 6.33e-08 + 9 -155.4613127784 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4613127784 + Total energy in the final basis set = -155.4613127784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312778 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 30.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003875 0.018228 0.078529 0.081472 0.083443 0.109982 + 0.142470 0.160637 0.162182 0.199385 0.270961 0.285080 + 0.348744 0.351564 0.352944 0.354245 0.361982 0.454572 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000000 + Step Taken. Stepsize is 0.000602 + + Maximum Tolerance Cnvgd? + Gradient 0.000012 0.000300 YES + Displacement 0.000390 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Final energy is -155.461312778391 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088024 +H 1 1.088719 2 106.662492 +C 1 1.541861 2 109.259978 3 -116.196065 0 +H 4 1.084657 1 111.162580 2 173.685767 0 +H 4 1.086007 1 111.340197 2 -65.383780 0 +H 4 1.086070 1 109.764425 2 54.210922 0 +C 1 1.555300 2 108.571807 3 117.016158 0 +H 8 1.088024 1 108.571807 2 -83.812825 0 +H 8 1.088719 1 108.734572 2 31.868210 0 +C 8 1.541861 1 115.520861 2 153.093583 0 +H 11 1.084657 8 111.162580 1 -63.585017 0 +H 11 1.086007 8 111.340197 1 57.345436 0 +H 11 1.086070 8 109.764425 1 176.940137 0 +$end + +PES scan, value: 30.0000 energy: -155.4613127784 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541861 + C ( 3) 2.619665 1.555300 + C ( 4) 2.972470 2.619665 1.541861 + H ( 5) 1.086070 2.165503 3.540045 4.034315 + H ( 6) 1.086007 2.185279 2.873721 3.092218 1.757804 + H ( 7) 1.084657 2.182048 2.916893 2.754355 1.756646 1.760176 + H ( 8) 2.160520 1.088024 2.163484 3.484849 2.452683 2.546384 + H ( 9) 2.141372 1.088719 2.166098 3.108313 2.474504 3.056692 + H ( 10) 3.108313 2.166098 1.088719 2.141372 3.996052 3.016979 + H ( 11) 3.484849 2.163484 1.088024 2.160520 4.291054 3.898718 + H ( 12) 2.754355 2.916893 2.182048 1.084657 3.828736 2.549199 + H ( 13) 4.034315 3.540045 2.165503 1.086070 5.100835 4.054358 + H ( 14) 3.092218 2.873721 2.185279 1.086007 4.054358 3.486185 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065650 + H ( 9) 2.474482 1.745969 + H ( 10) 3.610119 2.321607 3.000607 + H ( 11) 3.712987 2.636901 2.321607 1.745969 + H ( 12) 2.522156 3.712987 3.610119 2.474482 3.065650 + H ( 13) 3.828736 4.291054 3.996052 2.474504 2.452683 1.756646 + H ( 14) 2.549199 3.898718 3.016979 3.056692 2.546384 1.760176 + H ( 13) + H ( 14) 1.757804 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000146 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3339061380 1.82e-01 + 2 -155.4366041583 1.09e-02 + 3 -155.4598015717 2.83e-03 + 4 -155.4612909431 3.51e-04 + 5 -155.4613127182 1.84e-05 + 6 -155.4613127919 2.37e-06 + 7 -155.4613127929 4.23e-07 + 8 -155.4613127929 6.33e-08 + 9 -155.4613127930 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 1.00s + SCF energy in the final basis set = -155.4613127930 + Total energy in the final basis set = -155.4613127930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0382 -11.0379 -11.0313 -11.0312 -1.0255 -0.9373 -0.8447 -0.7410 + -0.6038 -0.5838 -0.5422 -0.5012 -0.5011 -0.4805 -0.4250 -0.4223 + -0.4183 + -- Virtual -- + 0.6107 0.6172 0.6254 0.6791 0.6903 0.7273 0.7301 0.7452 + 0.7813 0.7921 0.7975 0.8140 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178562 + 2 C -0.096071 + 3 C -0.096071 + 4 C -0.178562 + 5 H 0.057443 + 6 H 0.055596 + 7 H 0.058572 + 8 H 0.052749 + 9 H 0.050272 + 10 H 0.050272 + 11 H 0.052749 + 12 H 0.058572 + 13 H 0.057443 + 14 H 0.055596 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0353 + Tot 0.0353 + Quadrupole Moments (Debye-Ang) + XX -26.9014 XY -0.1388 YY -26.5586 + XZ 0.0000 YZ -0.0000 ZZ -26.9967 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8351 XYZ 0.4624 + YYZ -1.2623 XZZ -0.0001 YZZ -0.0002 + ZZZ -4.0196 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1977 XXXY -36.7952 XXYY -57.7914 + XYYY -39.7100 YYYY -79.2026 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0003 + XXZZ -68.2133 XYZZ -13.4231 YYZZ -34.0164 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -134.3587 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005884 -0.0010752 0.0010752 -0.0005884 -0.0000044 0.0000003 + 2 -0.0037944 0.0070453 -0.0070453 0.0037944 0.0000004 0.0000011 + 3 -0.0010278 0.0010349 0.0010351 -0.0010279 0.0000010 -0.0000030 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000020 0.0000019 -0.0000019 -0.0000020 0.0000010 + 2 -0.0000045 -0.0000036 0.0000001 -0.0000001 0.0000036 0.0000045 + 3 -0.0000029 -0.0000041 0.0000018 0.0000018 -0.0000041 -0.0000029 + 13 14 + 1 0.0000044 -0.0000003 + 2 -0.0000004 -0.0000011 + 3 0.0000010 -0.0000030 + Max gradient component = 7.045E-03 + RMS gradient = 1.795E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700837299 0.5759995702 -0.5846300863 + 2 C 0.7685408537 0.1187123174 0.7593820086 + 3 C -0.7685346704 -0.1186810457 0.7593846234 + 4 C -1.3700780048 -0.5759949395 -0.5846182017 + 5 H 2.4329501179 0.7651155273 -0.4658969916 + 6 H 0.9026383301 1.4911798745 -0.9358445261 + 7 H 1.2474317836 -0.1850431072 -1.3476846532 + 8 H 1.0058635366 0.8524060753 1.5269550080 + 9 H 1.2652273422 -0.8062806554 1.0474792492 + 10 H -1.2652210607 0.8063176376 1.0474636980 + 11 H -1.0058570916 -0.8523595886 1.5269722469 + 12 H -1.2474263187 0.1850326123 -1.3476878956 + 13 H -2.4329443523 -0.7651085430 -0.4658809960 + 14 H -0.9026327249 -1.4911822056 -0.9358146600 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461312793 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 30.000 45.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.052957 0.066485 0.077897 + 0.082568 0.082568 0.083940 0.083940 0.107009 0.107010 + 0.123747 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.220057 0.220059 0.272055 0.283548 0.283548 + 0.349611 0.349611 0.350420 0.350420 0.352708 0.352708 + 0.352782 0.352782 0.354374 0.354374 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03204077 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03433396 + Step Taken. Stepsize is 0.253393 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.816873 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.01572979 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541858 + C ( 3) 2.618600 1.555277 + C ( 4) 3.067399 2.618600 1.541858 + H ( 5) 1.086075 2.165513 3.537779 4.111704 + H ( 6) 1.086005 2.185258 2.852239 3.257260 1.757809 + H ( 7) 1.084650 2.182048 2.937065 2.838879 1.756640 1.760170 + H ( 8) 2.085217 1.088031 2.164093 3.504894 2.371624 2.451814 + H ( 9) 2.213566 1.088718 2.161987 3.044643 2.550445 3.108193 + H ( 10) 3.044643 2.161987 1.088718 2.213566 3.934085 2.911491 + H ( 11) 3.504894 2.164093 1.088031 2.085217 4.308011 3.881761 + H ( 12) 2.838879 2.937065 2.182048 1.084650 3.909792 2.770086 + H ( 13) 4.111704 3.537779 2.165513 1.086075 5.165984 4.184941 + H ( 14) 3.257260 2.852239 2.185258 1.086005 4.184941 3.730475 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.010585 + H ( 9) 2.569514 1.747385 + H ( 10) 3.562921 2.316325 2.993940 + H ( 11) 3.780918 2.639346 2.316325 1.747385 + H ( 12) 2.498754 3.780918 3.562921 2.569514 3.010585 + H ( 13) 3.909792 4.308011 3.934085 2.550445 2.371624 1.756640 + H ( 14) 2.770086 3.881761 2.911491 3.108193 2.451814 1.760170 + H ( 13) + H ( 14) 1.757809 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3341611823 1.82e-01 + 2 -155.4344409866 1.09e-02 + 3 -155.4576559909 2.84e-03 + 4 -155.4591490722 3.49e-04 + 5 -155.4591705576 1.86e-05 + 6 -155.4591706325 2.44e-06 + 7 -155.4591706335 4.27e-07 + 8 -155.4591706336 6.39e-08 + 9 -155.4591706336 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.21s wall 0.00s + SCF energy in the final basis set = -155.4591706336 + Total energy in the final basis set = -155.4591706336 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0315 -11.0315 -1.0252 -0.9388 -0.8427 -0.7420 + -0.6037 -0.5835 -0.5427 -0.5046 -0.4958 -0.4830 -0.4300 -0.4171 + -0.4162 + -- Virtual -- + 0.6085 0.6094 0.6322 0.6740 0.6984 0.7229 0.7344 0.7497 + 0.7804 0.7864 0.7939 0.8132 0.8515 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178668 + 2 C -0.096356 + 3 C -0.096356 + 4 C -0.178668 + 5 H 0.057611 + 6 H 0.057550 + 7 H 0.056407 + 8 H 0.051036 + 9 H 0.052420 + 10 H 0.052420 + 11 H 0.051036 + 12 H 0.056407 + 13 H 0.057611 + 14 H 0.057550 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0574 + Tot 0.0574 + Quadrupole Moments (Debye-Ang) + XX -26.9198 XY -0.0273 YY -26.3941 + XZ 0.0000 YZ -0.0000 ZZ -27.1029 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5180 XYZ 0.3651 + YYZ -0.9158 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8881 + Hexadecapole Moments (Debye-Ang^3) + XXXX -264.9717 XXXY -40.1747 XXYY -60.0902 + XYYY -43.1652 YYYY -85.7193 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -68.0395 XYZZ -14.7344 YYZZ -34.6441 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.6037 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007378 0.0029375 -0.0029375 0.0007378 0.0000733 0.0014768 + 2 0.0118689 -0.0132090 0.0132089 -0.0118688 0.0000539 0.0006107 + 3 0.0053288 -0.0061509 -0.0061512 0.0053291 0.0000900 -0.0018717 + 7 8 9 10 11 12 + 1 -0.0007422 0.0047636 -0.0053622 0.0053622 -0.0047636 0.0007422 + 2 -0.0008996 0.0055577 -0.0009305 0.0009307 -0.0055578 0.0008996 + 3 0.0021424 -0.0087522 0.0092136 0.0092135 -0.0087521 0.0021424 + 13 14 + 1 -0.0000733 -0.0014768 + 2 -0.0000539 -0.0006107 + 3 0.0000900 -0.0018717 + Max gradient component = 1.321E-02 + RMS gradient = 5.553E-03 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3922173970 0.6434091498 -0.5668814476 + 2 C 0.7750362921 0.0636185357 0.7216280728 + 3 C -0.7750301217 -0.0635880124 0.7216295978 + 4 C -1.3922116659 -0.6434041674 -0.5668682192 + 5 H 2.4598903295 0.7879132655 -0.4299407311 + 6 H 0.9521744635 1.6038952785 -0.8183472787 + 7 H 1.2490573550 -0.0283866526 -1.4063227155 + 8 H 1.0648514992 0.7795321630 1.4879742597 + 9 H 1.1989594054 -0.8963206262 1.0116484290 + 10 H -1.1989531361 0.8963568981 1.0116310705 + 11 H -1.0648450674 -0.7794864490 1.4879900742 + 12 H -1.2490519101 0.0283749954 -1.4063228523 + 13 H -2.4598845517 -0.7879055685 -0.4299242744 + 14 H -0.9521688183 -1.6038952805 -0.8183151615 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459170634 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.518 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932155 0.045000 0.059266 0.077908 0.077940 0.082568 + 0.082578 0.083940 0.084267 0.107009 0.107010 0.149239 + 0.160000 0.181345 0.220059 0.231412 0.273378 0.283548 + 0.283597 0.349611 0.349830 0.350420 0.350947 0.352708 + 0.352710 0.352782 0.352827 0.354374 0.354726 1.084082 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00053471 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401211 + Step Taken. Stepsize is 0.161613 + + Maximum Tolerance Cnvgd? + Gradient 0.026136 0.000300 NO + Displacement 0.119928 0.001200 NO + Energy change 0.002142 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.192383 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.25841072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542270 + C ( 3) 2.605885 1.552024 + C ( 4) 3.038188 2.605885 1.542270 + H ( 5) 1.085992 2.166622 3.528026 4.084155 + H ( 6) 1.085649 2.172575 2.819420 3.219614 1.759726 + H ( 7) 1.085592 2.194593 2.936971 2.814414 1.755811 1.760271 + H ( 8) 2.114476 1.089215 2.145923 3.489652 2.406304 2.467423 + H ( 9) 2.192124 1.087583 2.180244 3.037626 2.527728 3.083419 + H ( 10) 3.037626 2.180244 1.087583 2.192124 3.934987 2.874297 + H ( 11) 3.489652 2.145923 1.089215 2.114476 4.292842 3.845229 + H ( 12) 2.814414 2.936971 2.194593 1.085592 3.882997 2.745024 + H ( 13) 4.084155 3.528026 2.166622 1.085992 5.140463 4.146488 + H ( 14) 3.219614 2.819420 2.172575 1.085649 4.146488 3.694392 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041713 + H ( 9) 2.559558 1.746118 + H ( 10) 3.554183 2.335174 3.032730 + H ( 11) 3.789817 2.582350 2.335174 1.746118 + H ( 12) 2.464374 3.789817 3.554183 2.559558 3.041713 + H ( 13) 3.882997 4.292842 3.934987 2.527728 2.406304 1.755811 + H ( 14) 2.745024 3.845229 2.874297 3.083419 2.467423 1.760271 + H ( 13) + H ( 14) 1.759726 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000122 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359658649 1.82e-01 + 2 -155.4369208248 1.09e-02 + 3 -155.4600988469 2.83e-03 + 4 -155.4615876555 3.50e-04 + 5 -155.4616092544 1.83e-05 + 6 -155.4616093268 2.38e-06 + 7 -155.4616093278 3.98e-07 + 8 -155.4616093279 5.67e-08 + 9 -155.4616093279 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 1.00s + SCF energy in the final basis set = -155.4616093279 + Total energy in the final basis set = -155.4616093279 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0384 -11.0380 -11.0310 -11.0309 -1.0261 -0.9377 -0.8430 -0.7426 + -0.6029 -0.5832 -0.5438 -0.5034 -0.4983 -0.4797 -0.4291 -0.4196 + -0.4179 + -- Virtual -- + 0.6154 0.6177 0.6254 0.6805 0.6879 0.7245 0.7341 0.7471 + 0.7815 0.7878 0.7966 0.8103 0.8491 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178749 + 2 C -0.095711 + 3 C -0.095711 + 4 C -0.178749 + 5 H 0.057159 + 6 H 0.056685 + 7 H 0.057005 + 8 H 0.051217 + 9 H 0.052392 + 10 H 0.052392 + 11 H 0.051217 + 12 H 0.057005 + 13 H 0.057159 + 14 H 0.056685 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0626 + Tot 0.0626 + Quadrupole Moments (Debye-Ang) + XX -26.9346 XY -0.1338 YY -26.4969 + XZ 0.0000 YZ -0.0000 ZZ -27.0234 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6036 XYZ 0.3864 + YYZ -0.9036 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8805 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.8724 XXXY -39.1823 XXYY -59.5037 + XYYY -42.0783 YYYY -84.7078 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.5755 XYZZ -14.2536 YYZZ -34.7979 + XZZZ 0.0004 YZZZ -0.0003 ZZZZ -127.8389 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0010025 0.0013367 -0.0013367 0.0010025 -0.0000199 -0.0000093 + 2 0.0051418 -0.0152405 0.0152404 -0.0051417 -0.0003926 -0.0001504 + 3 0.0018147 -0.0035518 -0.0035521 0.0018148 0.0001737 0.0001138 + 7 8 9 10 11 12 + 1 0.0003094 0.0005612 -0.0005014 0.0005014 -0.0005612 -0.0003094 + 2 -0.0000068 0.0042931 0.0012915 -0.0012914 -0.0042932 0.0000068 + 3 -0.0004703 -0.0040663 0.0059862 0.0059863 -0.0040662 -0.0004703 + 13 14 + 1 0.0000199 0.0000093 + 2 0.0003926 0.0001504 + 3 0.0001737 0.0001138 + Max gradient component = 1.524E-02 + RMS gradient = 4.088E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3801083197 0.6347907667 -0.5684579123 + 2 C 0.7740886252 0.0546628780 0.7256788235 + 3 C -0.7740824534 -0.0546322744 0.7256801707 + 4 C -1.3801025892 -0.6347858156 -0.5684448589 + 5 H 2.4486965284 0.7810213963 -0.4415154044 + 6 H 0.9301975630 1.5958919219 -0.7975821179 + 7 H 1.2319735857 -0.0230788375 -1.4192073408 + 8 H 1.0511444578 0.7498468513 1.5171002767 + 9 H 1.2170357918 -0.9045230083 0.9837429185 + 10 H -1.2170295320 0.9045587270 0.9837254036 + 11 H -1.0511380161 -0.7498005600 1.5171154982 + 12 H -1.2319681452 0.0230669249 -1.4192073782 + 13 H -2.4486907546 -0.7810139287 -0.4414990882 + 14 H -0.9301919106 -1.5958915123 -0.7975501668 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461609328 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.998 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.921471 0.033979 0.045003 0.066485 0.077904 0.077908 + 0.082536 0.082568 0.083940 0.084411 0.106972 0.107010 + 0.134513 0.138981 0.159862 0.160000 0.190352 0.259380 + 0.278547 0.283548 0.284536 0.349611 0.349890 0.351296 + 0.352708 0.352713 0.352782 0.353004 0.354374 0.358317 + 1.103685 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000001 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00249320 + Step Taken. Stepsize is 0.258424 + + Maximum Tolerance Cnvgd? + Gradient 0.007034 0.000300 NO + Displacement 0.164176 0.001200 NO + Energy change -0.002439 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213358 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.26914600 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542086 + C ( 3) 2.606972 1.550818 + C ( 4) 3.043506 2.606972 1.542086 + H ( 5) 1.086109 2.170932 3.532154 4.086950 + H ( 6) 1.085977 2.172484 2.828779 3.239304 1.758562 + H ( 7) 1.084897 2.189752 2.923934 2.802715 1.756853 1.760057 + H ( 8) 2.146301 1.089478 2.143499 3.495536 2.445911 2.507628 + H ( 9) 2.162907 1.087312 2.178368 3.013643 2.503553 3.062868 + H ( 10) 3.013643 2.178368 1.087312 2.162907 3.925664 2.847369 + H ( 11) 3.495536 2.143499 1.089478 2.146301 4.297724 3.848707 + H ( 12) 2.802715 2.923934 2.189752 1.084897 3.868355 2.755793 + H ( 13) 4.086950 3.532154 2.170932 1.086109 5.142747 4.159667 + H ( 14) 3.239304 2.828779 2.172484 1.085977 4.159667 3.726681 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061862 + H ( 9) 2.515910 1.746680 + H ( 10) 3.507272 2.360672 3.046436 + H ( 11) 3.799502 2.534379 2.360672 1.746680 + H ( 12) 2.429520 3.799502 3.507272 2.515910 3.061862 + H ( 13) 3.868355 4.297724 3.925664 2.503553 2.445911 1.756853 + H ( 14) 2.755793 3.848707 2.847369 3.062868 2.507628 1.760057 + H ( 13) + H ( 14) 1.758562 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000121 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377287343 1.82e-01 + 2 -155.4385837460 1.09e-02 + 3 -155.4617725142 2.83e-03 + 4 -155.4632592862 3.49e-04 + 5 -155.4632807868 1.84e-05 + 6 -155.4632808598 2.43e-06 + 7 -155.4632808609 4.15e-07 + 8 -155.4632808610 6.35e-08 + 9 -155.4632808610 7.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.57s wall 0.00s + SCF energy in the final basis set = -155.4632808610 + Total energy in the final basis set = -155.4632808610 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0310 -11.0309 -1.0263 -0.9375 -0.8434 -0.7430 + -0.6014 -0.5840 -0.5449 -0.5035 -0.4999 -0.4776 -0.4273 -0.4229 + -0.4183 + -- Virtual -- + 0.6170 0.6203 0.6260 0.6819 0.6845 0.7264 0.7349 0.7472 + 0.7828 0.7889 0.8006 0.8075 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179184 + 2 C -0.095258 + 3 C -0.095258 + 4 C -0.179184 + 5 H 0.057390 + 6 H 0.055834 + 7 H 0.057966 + 8 H 0.051818 + 9 H 0.051433 + 10 H 0.051433 + 11 H 0.051818 + 12 H 0.057966 + 13 H 0.057390 + 14 H 0.055834 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0520 + Tot 0.0520 + Quadrupole Moments (Debye-Ang) + XX -26.9220 XY -0.1645 YY -26.5843 + XZ 0.0000 YZ -0.0000 ZZ -26.9671 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7377 XYZ 0.4367 + YYZ -1.0204 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8317 + Hexadecapole Moments (Debye-Ang^3) + XXXX -261.1588 XXXY -39.6741 XXYY -59.6551 + XYYY -42.5951 YYYY -85.5172 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0001 YYYZ -0.0002 + XXZZ -67.4867 XYZZ -14.2095 YYZZ -35.1235 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -127.1083 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008082 -0.0002913 0.0002913 -0.0008082 0.0001252 -0.0003475 + 2 -0.0015767 -0.0065341 0.0065341 0.0015767 0.0001760 -0.0001248 + 3 -0.0007293 -0.0010493 -0.0010494 -0.0007293 -0.0002676 0.0008861 + 7 8 9 10 11 12 + 1 0.0001774 -0.0011601 0.0012687 -0.0012687 0.0011601 -0.0001774 + 2 0.0004608 0.0019733 0.0019173 -0.0019173 -0.0019733 -0.0004608 + 3 -0.0004059 -0.0004303 0.0019963 0.0019963 -0.0004303 -0.0004059 + 13 14 + 1 -0.0001252 0.0003475 + 2 -0.0001760 0.0001249 + 3 -0.0002676 0.0008861 + Max gradient component = 6.534E-03 + RMS gradient = 1.742E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3790245891 0.6434552107 -0.5650785062 + 2 C 0.7731074389 0.0597561678 0.7272798157 + 3 C -0.7731012665 -0.0597255325 0.7272812635 + 4 C -1.3790188574 -0.6434501925 -0.5650652814 + 5 H 2.4500837525 0.7804300781 -0.4480185455 + 6 H 0.9369441810 1.6106460003 -0.7851973004 + 7 H 1.2147318401 -0.0086860462 -1.4163845777 + 8 H 1.0467412961 0.7142425954 1.5541626934 + 9 H 1.2224155342 -0.9087739450 0.9329956412 + 10 H -1.2224092917 0.9088086578 0.9329780438 + 11 H -1.0467348418 -0.7141955695 1.5541772077 + 12 H -1.2147263986 0.0086741895 -1.4163843355 + 13 H -2.4500779809 -0.7804227395 -0.4480022405 + 14 H -0.9369385244 -1.6106453452 -0.7851650545 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463280861 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 44.999 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.883301 0.020438 0.045031 0.077908 0.077979 0.082568 + 0.082692 0.083940 0.084611 0.106917 0.107010 0.144686 + 0.160000 0.161974 0.203184 0.261731 0.279312 0.283548 + 0.285433 0.350052 0.350420 0.352474 0.352708 0.352768 + 0.352782 0.353524 0.354374 0.358782 1.169985 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001521 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00085854 + Step Taken. Stepsize is 0.187456 + + Maximum Tolerance Cnvgd? + Gradient 0.006156 0.000300 NO + Displacement 0.112987 0.001200 NO + Energy change -0.001672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.172085 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.44005286 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541270 + C ( 3) 2.600746 1.548758 + C ( 4) 3.029587 2.600746 1.541270 + H ( 5) 1.085841 2.167055 3.525584 4.067644 + H ( 6) 1.086252 2.180065 2.839859 3.247502 1.758639 + H ( 7) 1.085046 2.183898 2.903052 2.768105 1.757650 1.759589 + H ( 8) 2.162155 1.088617 2.150476 3.500108 2.459466 2.539855 + H ( 9) 2.150246 1.088728 2.166891 2.978377 2.489397 3.059956 + H ( 10) 2.978377 2.166891 1.088728 2.150246 3.900095 2.820682 + H ( 11) 3.500108 2.150476 1.088617 2.162155 4.300887 3.858860 + H ( 12) 2.768105 2.903052 2.183898 1.085046 3.829372 2.747714 + H ( 13) 4.067644 3.525584 2.167055 1.085841 5.120975 4.156226 + H ( 14) 3.247502 2.839859 2.180065 1.086252 4.156226 3.752787 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.069192 + H ( 9) 2.487783 1.748681 + H ( 10) 3.454781 2.379922 3.041245 + H ( 11) 3.799168 2.522730 2.379922 1.748681 + H ( 12) 2.370022 3.799168 3.454781 2.487783 3.069192 + H ( 13) 3.829372 4.300887 3.900095 2.489397 2.459466 1.757650 + H ( 14) 2.747714 3.858860 2.820682 3.059956 2.539855 1.759589 + H ( 13) + H ( 14) 1.758639 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3419595569 1.82e-01 + 2 -155.4390594456 1.09e-02 + 3 -155.4622418500 2.83e-03 + 4 -155.4637254419 3.48e-04 + 5 -155.4637467308 1.82e-05 + 6 -155.4637468029 2.26e-06 + 7 -155.4637468038 4.07e-07 + 8 -155.4637468038 6.31e-08 + 9 -155.4637468038 7.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4637468038 + Total energy in the final basis set = -155.4637468038 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0311 -11.0310 -1.0271 -0.9372 -0.8436 -0.7429 + -0.6004 -0.5858 -0.5448 -0.5031 -0.5011 -0.4767 -0.4258 -0.4249 + -0.4186 + -- Virtual -- + 0.6141 0.6234 0.6309 0.6800 0.6828 0.7258 0.7350 0.7502 + 0.7832 0.7898 0.8043 0.8062 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179230 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179230 + 5 H 0.057455 + 6 H 0.055558 + 7 H 0.058472 + 8 H 0.052353 + 9 H 0.050445 + 10 H 0.050445 + 11 H 0.052353 + 12 H 0.058472 + 13 H 0.057455 + 14 H 0.055558 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0386 + Tot 0.0386 + Quadrupole Moments (Debye-Ang) + XX -26.9434 XY -0.1634 YY -26.6171 + XZ 0.0000 YZ -0.0000 ZZ -26.9380 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8137 XYZ 0.4796 + YYZ -1.1560 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.8959 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.0794 XXXY -39.9631 XXYY -59.3879 + XYYY -42.8288 YYYY -86.3870 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.9955 XYZZ -14.1143 YYZZ -35.4256 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9661 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000331 -0.0005812 0.0005812 0.0000331 -0.0001850 -0.0000518 + 2 -0.0032377 0.0028561 -0.0028561 0.0032377 -0.0000593 0.0000723 + 3 -0.0012602 0.0006895 0.0006896 -0.0012602 0.0002349 0.0001378 + 7 8 9 10 11 12 + 1 -0.0004084 -0.0010263 0.0006453 -0.0006453 0.0010263 0.0004084 + 2 0.0001273 0.0001446 0.0003367 -0.0003367 -0.0001446 -0.0001273 + 3 -0.0005758 0.0004698 0.0003040 0.0003040 0.0004698 -0.0005758 + 13 14 + 1 0.0001850 0.0000518 + 2 0.0000593 -0.0000723 + 3 0.0002349 0.0001378 + Max gradient component = 3.238E-03 + RMS gradient = 1.060E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3668236932 0.6529954239 -0.5625363182 + 2 C 0.7716581315 0.0649129402 0.7318554510 + 3 C -0.7716519576 -0.0648822142 0.7318570005 + 4 C -1.3668179606 -0.6529903554 -0.5625229085 + 5 H 2.4403385254 0.7751543671 -0.4543954009 + 6 H 0.9362999031 1.6260999719 -0.7808486111 + 7 H 1.1850114974 0.0024069942 -1.4116561894 + 8 H 1.0563415799 0.6893649272 1.5769007964 + 9 H 1.2141891533 -0.9154308462 0.9004394578 + 10 H -1.2141829219 0.9154649137 0.9004217257 + 11 H -1.0563351178 -0.6893174505 1.5769148208 + 12 H -1.1850060542 -0.0024187571 -1.4116557376 + 13 H -2.4403327560 -0.7751471548 -0.4543792037 + 14 H -0.9362942451 -1.6260992306 -0.7808160591 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463746804 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.860672 0.018633 0.045342 0.077908 0.078204 0.082568 + 0.082661 0.083940 0.084338 0.107010 0.107994 0.144247 + 0.160000 0.160009 0.163116 0.205297 0.220059 0.256465 + 0.283345 0.283548 0.285219 0.349611 0.350199 0.352081 + 0.352708 0.352782 0.352827 0.354250 0.354374 0.357434 + 1.204806 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000578 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00009382 + Step Taken. Stepsize is 0.039541 + + Maximum Tolerance Cnvgd? + Gradient 0.003989 0.000300 NO + Displacement 0.026699 0.001200 NO + Energy change -0.000466 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.058825 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.27288447 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541693 + C ( 3) 2.608098 1.551675 + C ( 4) 3.046067 2.608098 1.541693 + H ( 5) 1.086075 2.168734 3.532818 4.083452 + H ( 6) 1.086124 2.181345 2.850265 3.265904 1.758750 + H ( 7) 1.084480 2.182465 2.908666 2.786033 1.755783 1.759909 + H ( 8) 2.161198 1.088368 2.156912 3.508825 2.458004 2.542566 + H ( 9) 2.147059 1.088728 2.165407 2.978823 2.488056 3.058224 + H ( 10) 2.978823 2.165407 1.088728 2.147059 3.902106 2.824256 + H ( 11) 3.508825 2.156912 1.088368 2.161198 4.309532 3.868608 + H ( 12) 2.786033 2.908666 2.182465 1.084480 3.847831 2.767928 + H ( 13) 4.083452 3.532818 2.168734 1.086075 5.136243 4.174366 + H ( 14) 3.265904 2.850265 2.181345 1.086124 4.174366 3.770892 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066702 + H ( 9) 2.479893 1.748924 + H ( 10) 3.453752 2.386521 3.039041 + H ( 11) 3.807568 2.529362 2.386521 1.748924 + H ( 12) 2.390745 3.807568 3.453752 2.479893 3.066702 + H ( 13) 3.847831 4.309532 3.902106 2.488056 2.458004 1.755783 + H ( 14) 2.767928 3.868608 2.824256 3.058224 2.542566 1.759909 + H ( 13) + H ( 14) 1.758750 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3376030089 1.82e-01 + 2 -155.4390628930 1.09e-02 + 3 -155.4622746773 2.83e-03 + 4 -155.4637614324 3.47e-04 + 5 -155.4637827118 1.83e-05 + 6 -155.4637827846 2.34e-06 + 7 -155.4637827856 4.11e-07 + 8 -155.4637827856 6.26e-08 + 9 -155.4637827856 7.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4637827856 + Total energy in the final basis set = -155.4637827856 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0312 -11.0312 -1.0264 -0.9377 -0.8433 -0.7432 + -0.6002 -0.5854 -0.5450 -0.5035 -0.5003 -0.4767 -0.4258 -0.4250 + -0.4186 + -- Virtual -- + 0.6118 0.6224 0.6320 0.6808 0.6834 0.7248 0.7355 0.7509 + 0.7835 0.7886 0.8041 0.8061 0.8353 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179365 + 2 C -0.095046 + 3 C -0.095046 + 4 C -0.179365 + 5 H 0.057585 + 6 H 0.055604 + 7 H 0.058478 + 8 H 0.052525 + 9 H 0.050219 + 10 H 0.050219 + 11 H 0.052525 + 12 H 0.058478 + 13 H 0.057585 + 14 H 0.055604 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -26.9150 XY -0.1494 YY -26.6203 + XZ 0.0000 YZ -0.0000 ZZ -26.9463 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8274 XYZ 0.4987 + YYZ -1.1792 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9077 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.8668 XXXY -40.5065 XXYY -59.8110 + XYYY -43.4028 YYYY -86.9384 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.2146 XYZZ -14.2803 YYZZ -35.4738 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.5744 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006456 0.0002326 -0.0002325 -0.0006456 0.0000965 0.0000397 + 2 -0.0031753 0.0053885 -0.0053885 0.0031752 -0.0000736 -0.0000076 + 3 -0.0013204 0.0014050 0.0014051 -0.0013205 -0.0002278 0.0002360 + 7 8 9 10 11 12 + 1 0.0000133 -0.0001739 0.0002359 -0.0002359 0.0001739 -0.0000133 + 2 0.0002494 0.0000385 0.0002393 -0.0002393 -0.0000385 -0.0002494 + 3 0.0000716 0.0000554 -0.0002197 -0.0002197 0.0000554 0.0000716 + 13 14 + 1 -0.0000965 -0.0000397 + 2 0.0000736 0.0000076 + 3 -0.0002278 0.0002360 + Max gradient component = 5.389E-03 + RMS gradient = 1.442E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3735880102 0.6579498553 -0.5607655836 + 2 C 0.7728511842 0.0680546124 0.7307285165 + 3 C -0.7728450107 -0.0680239087 0.7307301287 + 4 C -1.3735822770 -0.6579447516 -0.5607520734 + 5 H 2.4472915238 0.7784805091 -0.4503521074 + 6 H 0.9451218399 1.6314590536 -0.7806795770 + 7 H 1.1953553435 0.0069121077 -1.4095760610 + 8 H 1.0611692517 0.6880238746 1.5775200358 + 9 H 1.2138354330 -0.9140693534 0.8928837445 + 10 H -1.2138292042 0.9141032711 0.8928660393 + 11 H -1.0611627894 -0.6879763856 1.5775340352 + 12 H -1.1953498997 -0.0069238294 -1.4095755163 + 13 H -2.4472857530 -0.7784732167 -0.4503358420 + 14 H -0.9451161818 -1.6314583089 -0.7806469158 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463782786 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019084 0.042511 0.078224 0.082174 0.083718 0.108557 + 0.140323 0.160150 0.164092 0.197963 0.249238 0.283958 + 0.341943 0.350588 0.351606 0.352809 0.354184 0.416947 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001514 + Step Taken. Stepsize is 0.011166 + + Maximum Tolerance Cnvgd? + Gradient 0.001251 0.000300 NO + Displacement 0.008659 0.001200 NO + Energy change -0.000036 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.019837 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.34104538 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541475 + C ( 3) 2.605261 1.549989 + C ( 4) 3.040648 2.605261 1.541475 + H ( 5) 1.086038 2.167668 3.529610 4.078122 + H ( 6) 1.086183 2.182278 2.848035 3.260361 1.758843 + H ( 7) 1.084656 2.181732 2.906058 2.780203 1.756135 1.760175 + H ( 8) 2.160601 1.088348 2.156359 3.507129 2.455749 2.543885 + H ( 9) 2.148352 1.088862 2.163448 2.975653 2.489246 3.059963 + H ( 10) 2.975653 2.163448 1.088862 2.148352 3.898058 2.821569 + H ( 11) 3.507129 2.156359 1.088348 2.160601 4.307740 3.867444 + H ( 12) 2.780203 2.906058 2.181732 1.084656 3.842129 2.760495 + H ( 13) 4.078122 3.529610 2.167668 1.086038 5.130950 4.168849 + H ( 14) 3.260361 2.848035 2.182278 1.086183 4.168849 3.765283 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065841 + H ( 9) 2.479683 1.748828 + H ( 10) 3.451883 2.384936 3.037014 + H ( 11) 3.805083 2.530523 2.384936 1.748828 + H ( 12) 2.385926 3.805083 3.451883 2.479683 3.065841 + H ( 13) 3.842129 4.307740 3.898058 2.489246 2.455749 1.756135 + H ( 14) 2.760495 3.867444 2.821569 3.059963 2.543885 1.760175 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000118 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400935768 1.82e-01 + 2 -155.4390806729 1.09e-02 + 3 -155.4622850477 2.83e-03 + 4 -155.4637703850 3.48e-04 + 5 -155.4637917189 1.83e-05 + 6 -155.4637917912 2.31e-06 + 7 -155.4637917922 4.06e-07 + 8 -155.4637917922 6.17e-08 + 9 -155.4637917922 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4637917922 + Total energy in the final basis set = -155.4637917922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0267 -0.9376 -0.8434 -0.7431 + -0.6003 -0.5858 -0.5449 -0.5034 -0.5003 -0.4769 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6121 0.6223 0.6327 0.6812 0.6829 0.7247 0.7353 0.7512 + 0.7834 0.7889 0.8043 0.8063 0.8357 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179284 + 2 C -0.095073 + 3 C -0.095073 + 4 C -0.179284 + 5 H 0.057544 + 6 H 0.055638 + 7 H 0.058448 + 8 H 0.052498 + 9 H 0.050229 + 10 H 0.050229 + 11 H 0.052498 + 12 H 0.058448 + 13 H 0.057544 + 14 H 0.055638 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9245 XY -0.1489 YY -26.6145 + XZ 0.0000 YZ -0.0000 ZZ -26.9488 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8205 XYZ 0.4992 + YYZ -1.1846 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9105 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1787 XXXY -40.3603 XXYY -59.6649 + XYYY -43.2604 YYYY -86.8493 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.1064 XYZZ -14.2347 YYZZ -35.4566 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.6725 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002385 -0.0005519 0.0005519 -0.0002385 0.0000411 0.0001065 + 2 -0.0027490 0.0052744 -0.0052744 0.0027490 -0.0001271 0.0000786 + 3 -0.0011314 0.0010945 0.0010946 -0.0011315 -0.0000565 0.0000673 + 7 8 9 10 11 12 + 1 -0.0001154 -0.0000889 0.0000346 -0.0000346 0.0000889 0.0001154 + 2 0.0000525 0.0000574 0.0000343 -0.0000343 -0.0000574 -0.0000525 + 3 0.0000134 -0.0000125 0.0000252 0.0000252 -0.0000125 0.0000134 + 13 14 + 1 -0.0000411 -0.0001065 + 2 0.0001271 -0.0000786 + 3 -0.0000565 0.0000673 + Max gradient component = 5.274E-03 + RMS gradient = 1.350E-03 + Gradient time: CPU 1.44 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3709242754 0.6572394011 -0.5610196110 + 2 C 0.7720480893 0.0675652090 0.7311789602 + 3 C -0.7720419156 -0.0675344964 0.7311805625 + 4 C -1.3709185423 -0.6572343024 -0.5610061157 + 5 H 2.4444811321 0.7785845072 -0.4504321924 + 6 H 0.9418224677 1.6301275300 -0.7827271772 + 7 H 1.1929579229 0.0042760738 -1.4086308311 + 8 H 1.0619648770 0.6878635368 1.5771574429 + 9 H 1.2117706015 -0.9151242246 0.8942324408 + 10 H -1.2117643723 0.9151581690 0.8942147140 + 11 H -1.0619584148 -0.6878160551 1.5771714394 + 12 H -1.1929524788 -0.0042877767 -1.4086303395 + 13 H -2.4444753613 -0.7785772164 -0.4504159259 + 14 H -0.9418168103 -1.6301268259 -0.7826945436 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463791792 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019075 0.026782 0.078226 0.082629 0.084148 0.108622 + 0.142450 0.160247 0.163900 0.212628 0.255658 0.284154 + 0.346852 0.350779 0.351737 0.352842 0.355437 0.465705 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000517 + Step Taken. Stepsize is 0.013516 + + Maximum Tolerance Cnvgd? + Gradient 0.000217 0.000300 YES + Displacement 0.009813 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015028 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.35510915 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541457 + C ( 3) 2.604545 1.549843 + C ( 4) 3.038799 2.604545 1.541457 + H ( 5) 1.085996 2.167339 3.528747 4.076868 + H ( 6) 1.086173 2.182515 2.846131 3.256176 1.758830 + H ( 7) 1.084728 2.181740 2.906713 2.779976 1.756226 1.760174 + H ( 8) 2.160261 1.088331 2.156510 3.506734 2.453969 2.544902 + H ( 9) 2.148955 1.088931 2.163539 2.975402 2.490630 3.060565 + H ( 10) 2.975402 2.163539 1.088931 2.148955 3.896723 2.820370 + H ( 11) 3.506734 2.156510 1.088331 2.160261 4.307516 3.866201 + H ( 12) 2.779976 2.906713 2.181740 1.084728 3.842403 2.756358 + H ( 13) 4.076868 3.528747 2.167339 1.085996 5.129960 4.165883 + H ( 14) 3.256176 2.846131 2.182515 1.086173 4.165883 3.759079 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065516 + H ( 9) 2.479315 1.748707 + H ( 10) 3.453683 2.384941 3.037117 + H ( 11) 3.805208 2.531599 2.384941 1.748707 + H ( 12) 2.388883 3.805208 3.453683 2.479315 3.065516 + H ( 13) 3.842403 4.307516 3.896723 2.490630 2.453969 1.756226 + H ( 14) 2.756358 3.866201 2.820370 3.060565 2.544902 1.760174 + H ( 13) + H ( 14) 1.758830 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000119 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3402322141 1.82e-01 + 2 -155.4390870212 1.09e-02 + 3 -155.4622896037 2.83e-03 + 4 -155.4637747852 3.48e-04 + 5 -155.4637961394 1.83e-05 + 6 -155.4637962116 2.31e-06 + 7 -155.4637962126 4.05e-07 + 8 -155.4637962126 6.14e-08 + 9 -155.4637962126 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 1.00s + SCF energy in the final basis set = -155.4637962126 + Total energy in the final basis set = -155.4637962126 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9375 -0.8434 -0.7431 + -0.6004 -0.5858 -0.5448 -0.5034 -0.5003 -0.4770 -0.4259 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6327 0.6813 0.6828 0.7246 0.7352 0.7512 + 0.7834 0.7889 0.8041 0.8064 0.8359 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179270 + 2 C -0.095063 + 3 C -0.095063 + 4 C -0.179270 + 5 H 0.057529 + 6 H 0.055659 + 7 H 0.058423 + 8 H 0.052478 + 9 H 0.050243 + 10 H 0.050243 + 11 H 0.052478 + 12 H 0.058423 + 13 H 0.057529 + 14 H 0.055659 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0361 + Tot 0.0361 + Quadrupole Moments (Debye-Ang) + XX -26.9260 XY -0.1488 YY -26.6127 + XZ 0.0000 YZ -0.0000 ZZ -26.9499 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8152 XYZ 0.5007 + YYZ -1.1881 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9139 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.0659 XXXY -40.2528 XXYY -59.6107 + XYYY -43.1769 YYYY -86.7570 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0856 XYZZ -14.2092 YYZZ -35.4358 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.7344 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001360 -0.0005728 0.0005728 -0.0001360 -0.0000067 0.0001209 + 2 -0.0025795 0.0051175 -0.0051175 0.0025794 -0.0001390 0.0000736 + 3 -0.0010718 0.0010145 0.0010146 -0.0010718 0.0000032 0.0000091 + 7 8 9 10 11 12 + 1 -0.0001291 -0.0000405 0.0000432 -0.0000432 0.0000405 0.0001291 + 2 0.0000051 0.0000532 -0.0000275 0.0000275 -0.0000532 -0.0000051 + 3 -0.0000281 -0.0000564 0.0001295 0.0001295 -0.0000564 -0.0000281 + 13 14 + 1 0.0000067 -0.0001209 + 2 0.0001390 -0.0000736 + 3 0.0000032 0.0000091 + Max gradient component = 5.117E-03 + RMS gradient = 1.299E-03 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3703328787 0.6563333968 -0.5611751408 + 2 C 0.7720232529 0.0670069871 0.7314231495 + 3 C -0.7720170791 -0.0669762697 0.7314247407 + 4 C -1.3703271456 -0.6563283012 -0.5611616638 + 5 H 2.4434822514 0.7800870229 -0.4497202658 + 6 H 0.9393724956 1.6279601231 -0.7847533701 + 7 H 1.1944427629 0.0017165362 -1.4080370748 + 8 H 1.0627367967 0.6876617855 1.5768446724 + 9 H 1.2112894414 -0.9158463660 0.8951771179 + 10 H -1.2112832118 0.9158803292 0.8951593766 + 11 H -1.0627303347 -0.6876143099 1.5768586652 + 12 H -1.1944373186 -0.0017282274 -1.4080366334 + 13 H -2.4434764804 -0.7800797179 -0.4497039698 + 14 H -0.9393668389 -1.6279594592 -0.7847207802 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463796213 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.005289 0.021074 0.078703 0.082892 0.084228 0.109753 + 0.141993 0.160396 0.166662 0.225278 0.259275 0.284095 + 0.346968 0.350780 0.352237 0.354186 0.356364 0.552015 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001810 + Step Taken. Stepsize is 0.057436 + + Maximum Tolerance Cnvgd? + Gradient 0.000285 0.000300 YES + Displacement 0.037371 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059621 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38942863 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541472 + C ( 3) 2.602865 1.549348 + C ( 4) 3.034609 2.602865 1.541472 + H ( 5) 1.085985 2.167312 3.526966 4.075471 + H ( 6) 1.086158 2.182634 2.838592 3.241312 1.758843 + H ( 7) 1.084822 2.181665 2.910696 2.783238 1.756372 1.760192 + H ( 8) 2.159956 1.088345 2.156696 3.505859 2.448978 2.549676 + H ( 9) 2.149878 1.088956 2.163284 2.974046 2.496688 3.061142 + H ( 10) 2.974046 2.163284 1.088956 2.149878 3.891480 2.813981 + H ( 11) 3.505859 2.156696 1.088345 2.159956 4.307738 3.860743 + H ( 12) 2.783238 2.910696 2.181665 1.084822 3.847870 2.742873 + H ( 13) 4.075471 3.526966 2.167312 1.085985 5.129915 4.156713 + H ( 14) 3.241312 2.838592 2.182634 1.086158 4.156713 3.734972 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064742 + H ( 9) 2.475487 1.748614 + H ( 10) 3.460445 2.384917 3.036877 + H ( 11) 3.807312 2.533325 2.384917 1.748614 + H ( 12) 2.406040 3.807312 3.460445 2.475487 3.064742 + H ( 13) 3.847870 4.307738 3.891480 2.496688 2.448978 1.756372 + H ( 14) 2.742873 3.860743 2.813981 3.061142 2.549676 1.760192 + H ( 13) + H ( 14) 1.758843 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406775855 1.82e-01 + 2 -155.4391044195 1.09e-02 + 3 -155.4623017532 2.83e-03 + 4 -155.4637864915 3.48e-04 + 5 -155.4638078879 1.82e-05 + 6 -155.4638079598 2.29e-06 + 7 -155.4638079608 4.02e-07 + 8 -155.4638079608 6.09e-08 + 9 -155.4638079608 7.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4638079608 + Total energy in the final basis set = -155.4638079608 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0269 -0.9374 -0.8434 -0.7431 + -0.6005 -0.5858 -0.5446 -0.5034 -0.5002 -0.4772 -0.4259 -0.4247 + -0.4187 + -- Virtual -- + 0.6124 0.6222 0.6326 0.6814 0.6830 0.7244 0.7351 0.7512 + 0.7832 0.7890 0.8034 0.8067 0.8367 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179222 + 2 C -0.095054 + 3 C -0.095054 + 4 C -0.179222 + 5 H 0.057494 + 6 H 0.055691 + 7 H 0.058363 + 8 H 0.052442 + 9 H 0.050284 + 10 H 0.050284 + 11 H 0.052442 + 12 H 0.058363 + 13 H 0.057494 + 14 H 0.055691 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0362 + Tot 0.0362 + Quadrupole Moments (Debye-Ang) + XX -26.9291 XY -0.1479 YY -26.6093 + XZ 0.0000 YZ -0.0000 ZZ -26.9528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8092 XYZ 0.5113 + YYZ -1.2022 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9188 + Hexadecapole Moments (Debye-Ang^3) + XXXX -258.9489 XXXY -39.8726 XXYY -59.4625 + XYYY -42.9216 YYYY -86.4390 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0496 XYZZ -14.1275 YYZZ -35.3573 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.8782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000237 -0.0007687 0.0007687 0.0000237 -0.0000299 0.0000875 + 2 -0.0023853 0.0048075 -0.0048075 0.0023853 -0.0001044 0.0000453 + 3 -0.0010095 0.0009005 0.0009006 -0.0010095 0.0000740 -0.0000628 + 7 8 9 10 11 12 + 1 -0.0000797 0.0000612 -0.0000162 0.0000162 -0.0000612 0.0000797 + 2 -0.0000704 0.0000618 -0.0000849 0.0000849 -0.0000618 0.0000704 + 3 -0.0000516 -0.0000878 0.0002372 0.0002372 -0.0000878 -0.0000516 + 13 14 + 1 0.0000299 -0.0000875 + 2 0.0001044 -0.0000453 + 3 0.0000740 -0.0000628 + Max gradient component = 4.808E-03 + RMS gradient = 1.222E-03 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3695906257 0.6530278161 -0.5614495815 + 2 C 0.7719449760 0.0650223286 0.7320745276 + 3 C -0.7719388020 -0.0649915983 0.7320760794 + 4 C -1.3695848927 -0.6530227260 -0.5614361702 + 5 H 2.4410790252 0.7875028898 -0.4465918011 + 6 H 0.9303401256 1.6192520618 -0.7921206770 + 7 H 1.2029961011 -0.0079854872 -1.4053366635 + 8 H 1.0650269350 0.6857049625 1.5766760384 + 9 H 1.2089284787 -0.9187621558 0.8965074558 + 10 H -1.2089222486 0.9187961454 0.8964896559 + 11 H -1.0650204730 -0.6856574902 1.5766899931 + 12 H -1.2029906559 0.0079738495 -1.4053364115 + 13 H -2.4410732530 -0.7874955228 -0.4465753590 + 14 H -0.9303344714 -1.6192515439 -0.7920882628 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463807961 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003556 0.021779 0.078732 0.082899 0.084195 0.109820 + 0.142164 0.160398 0.166653 0.222697 0.259247 0.284052 + 0.347380 0.350945 0.352213 0.354162 0.356299 0.564832 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000616 + Step Taken. Stepsize is 0.033278 + + Maximum Tolerance Cnvgd? + Gradient 0.000536 0.000300 NO + Displacement 0.025191 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.032832 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.38608072 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541550 + C ( 3) 2.602918 1.549723 + C ( 4) 3.034074 2.602918 1.541550 + H ( 5) 1.085972 2.167734 3.527104 4.076526 + H ( 6) 1.086156 2.182484 2.835036 3.234472 1.758770 + H ( 7) 1.084818 2.181655 2.913735 2.786998 1.756445 1.760111 + H ( 8) 2.160504 1.088324 2.157014 3.506017 2.447376 2.553011 + H ( 9) 2.149535 1.088934 2.163652 2.973669 2.499798 3.060608 + H ( 10) 2.973669 2.163652 1.088934 2.149535 3.889202 2.810390 + H ( 11) 3.506017 2.157014 1.088324 2.160504 4.308587 3.857908 + H ( 12) 2.786998 2.913735 2.181655 1.084818 3.852792 2.737209 + H ( 13) 4.076526 3.527104 2.167734 1.085972 5.131739 4.153248 + H ( 14) 3.234472 2.835036 2.182484 1.086156 4.153248 3.722591 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064758 + H ( 9) 2.472234 1.748718 + H ( 10) 3.464108 2.385812 3.037396 + H ( 11) 3.809467 2.533162 2.385812 1.748718 + H ( 12) 2.417572 3.809467 3.464108 2.472234 3.064758 + H ( 13) 3.852792 4.308587 3.889202 2.499798 2.447376 1.756445 + H ( 14) 2.737209 3.857908 2.810390 3.060608 2.553011 1.760111 + H ( 13) + H ( 14) 1.758770 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3400162592 1.82e-01 + 2 -155.4391094921 1.09e-02 + 3 -155.4623055234 2.83e-03 + 4 -155.4637904679 3.48e-04 + 5 -155.4638118425 1.82e-05 + 6 -155.4638119144 2.28e-06 + 7 -155.4638119153 4.03e-07 + 8 -155.4638119154 6.10e-08 + 9 -155.4638119154 7.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4638119154 + Total energy in the final basis set = -155.4638119154 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5858 -0.5445 -0.5035 -0.5001 -0.4772 -0.4258 -0.4248 + -0.4187 + -- Virtual -- + 0.6123 0.6223 0.6324 0.6812 0.6834 0.7242 0.7351 0.7512 + 0.7831 0.7889 0.8030 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179223 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179223 + 5 H 0.057500 + 6 H 0.055682 + 7 H 0.058352 + 8 H 0.052447 + 9 H 0.050283 + 10 H 0.050283 + 11 H 0.052447 + 12 H 0.058352 + 13 H 0.057500 + 14 H 0.055682 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0360 + Tot 0.0360 + Quadrupole Moments (Debye-Ang) + XX -26.9280 XY -0.1473 YY -26.6102 + XZ 0.0000 YZ -0.0000 ZZ -26.9529 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8111 XYZ 0.5187 + YYZ -1.2120 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9205 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.1057 XXXY -39.6976 XXYY -59.4237 + XYYY -42.8244 YYYY -86.2950 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0647 XYZZ -14.0935 YYZZ -35.3213 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9194 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000912 -0.0005280 0.0005280 -0.0000912 -0.0000430 0.0000395 + 2 -0.0025186 0.0048724 -0.0048724 0.0025185 -0.0000445 0.0000171 + 3 -0.0010573 0.0010211 0.0010212 -0.0010574 0.0000577 -0.0000536 + 7 8 9 10 11 12 + 1 -0.0000368 0.0000493 0.0000067 -0.0000067 -0.0000493 0.0000368 + 2 -0.0000583 0.0000136 -0.0000662 0.0000662 -0.0000136 0.0000583 + 3 -0.0000420 -0.0000621 0.0001362 0.0001362 -0.0000621 -0.0000420 + 13 14 + 1 0.0000430 -0.0000395 + 2 0.0000445 -0.0000171 + 3 0.0000577 -0.0000536 + Max gradient component = 4.872E-03 + RMS gradient = 1.246E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3700527861 0.6514350582 -0.5614402303 + 2 C 0.7722111743 0.0640857945 0.7323849106 + 3 C -0.7722050002 -0.0640550580 0.7323864439 + 4 C -1.3700470531 -0.6514299678 -0.5614268504 + 5 H 2.4405283387 0.7921665056 -0.4447673959 + 6 H 0.9260501030 1.6145768214 -0.7958651790 + 7 H 1.2087202040 -0.0128563297 -1.4037702721 + 8 H 1.0661026108 0.6838802451 1.5773298238 + 9 H 1.2080595981 -0.9203326680 0.8958877482 + 10 H -1.2080533682 0.9203666452 0.8958699168 + 11 H -1.0660961486 -0.6838327599 1.5773437428 + 12 H -1.2087147582 0.0128447230 -1.4037701145 + 13 H -2.4405225660 -0.7921591024 -0.4447508615 + 14 H -0.9260444501 -1.6145763778 -0.7958328589 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463811915 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003433 0.021043 0.078550 0.082151 0.083670 0.109256 + 0.140728 0.160399 0.166398 0.209659 0.261637 0.283971 + 0.347480 0.350981 0.352085 0.354231 0.356729 0.472191 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000139 + Step Taken. Stepsize is 0.010120 + + Maximum Tolerance Cnvgd? + Gradient 0.000338 0.000300 NO + Displacement 0.008725 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009646 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.37709400 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246456 1.82e-01 + 2 -155.4391097355 1.09e-02 + 3 -155.4623061611 2.83e-03 + 4 -155.4637912559 3.48e-04 + 5 -155.4638126116 1.82e-05 + 6 -155.4638126836 2.28e-06 + 7 -155.4638126845 4.03e-07 + 8 -155.4638126845 6.12e-08 + 9 -155.4638126846 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4638126846 + Total energy in the final basis set = -155.4638126846 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.39 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 45.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003747 0.019958 0.078237 0.081278 0.083557 0.109100 + 0.138614 0.160392 0.165877 0.202772 0.262742 0.284689 + 0.346320 0.350488 0.352162 0.354186 0.358122 0.432721 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000005 + Step Taken. Stepsize is 0.001426 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.001210 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Final energy is -155.463812684564 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088347 +H 1 1.088861 2 106.884626 +C 1 1.541607 2 109.296351 3 -117.040345 0 +H 4 1.084754 1 111.145736 2 172.285345 0 +H 4 1.086012 1 109.998036 2 52.699505 0 +H 4 1.086154 1 111.103691 2 -66.995563 0 +C 1 1.549897 2 108.416936 3 117.252804 0 +H 8 1.088347 1 108.416936 2 -70.073323 0 +H 8 1.088861 1 108.903473 2 45.877823 0 +C 8 1.541607 1 114.723352 2 167.463336 0 +H 11 1.084754 8 111.145736 1 -65.727803 0 +H 11 1.086012 8 109.998036 1 174.686358 0 +H 11 1.086154 8 111.103691 1 54.991290 0 +$end + +PES scan, value: 45.0000 energy: -155.4638126846 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541607 + C ( 3) 2.603334 1.549897 + C ( 4) 3.034945 2.603334 1.541607 + H ( 5) 1.086012 2.168199 3.527677 4.077901 + H ( 6) 1.086154 2.182214 2.834259 3.233450 1.758755 + H ( 7) 1.084754 2.181686 2.914940 2.789186 1.756409 1.760037 + H ( 8) 2.161001 1.088347 2.156969 3.506284 2.447670 2.554051 + H ( 9) 2.149035 1.088861 2.163630 2.973559 2.500679 3.059958 + H ( 10) 2.973559 2.163630 1.088861 2.149035 3.888765 2.809142 + H ( 11) 3.506284 2.156969 1.088347 2.161001 4.309112 3.857124 + H ( 12) 2.789186 2.914940 2.181686 1.084754 3.855332 2.736852 + H ( 13) 4.077901 3.527677 2.168199 1.086012 5.133384 4.153277 + H ( 14) 3.233450 2.834259 2.182214 1.086154 4.153277 3.719903 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065006 + H ( 9) 2.470873 1.748858 + H ( 10) 3.464938 2.386024 3.037400 + H ( 11) 3.810525 2.532290 2.386024 1.748858 + H ( 12) 2.421890 3.810525 3.464938 2.470873 3.065006 + H ( 13) 3.855332 4.309112 3.888765 2.500679 2.447670 1.756409 + H ( 14) 2.736852 3.857124 2.809142 3.059958 2.554051 1.760037 + H ( 13) + H ( 14) 1.758755 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000120 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3397246576 1.82e-01 + 2 -155.4391097475 1.09e-02 + 3 -155.4623061731 2.83e-03 + 4 -155.4637912679 3.48e-04 + 5 -155.4638126236 1.82e-05 + 6 -155.4638126956 2.28e-06 + 7 -155.4638126965 4.03e-07 + 8 -155.4638126965 6.12e-08 + 9 -155.4638126966 7.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4638126966 + Total energy in the final basis set = -155.4638126966 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0312 -11.0311 -1.0268 -0.9374 -0.8433 -0.7432 + -0.6005 -0.5857 -0.5445 -0.5036 -0.5001 -0.4772 -0.4258 -0.4249 + -0.4187 + -- Virtual -- + 0.6122 0.6223 0.6323 0.6812 0.6836 0.7241 0.7351 0.7512 + 0.7830 0.7889 0.8029 0.8068 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179232 + 2 C -0.095039 + 3 C -0.095039 + 4 C -0.179232 + 5 H 0.057509 + 6 H 0.055664 + 7 H 0.058363 + 8 H 0.052459 + 9 H 0.050276 + 10 H 0.050276 + 11 H 0.052459 + 12 H 0.058363 + 13 H 0.057509 + 14 H 0.055664 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0359 + Tot 0.0359 + Quadrupole Moments (Debye-Ang) + XX -26.9268 XY -0.1470 YY -26.6117 + XZ 0.0000 YZ -0.0000 ZZ -26.9521 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.8158 XYZ 0.5216 + YYZ -1.2144 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.9185 + Hexadecapole Moments (Debye-Ang^3) + XXXX -259.2521 XXXY -39.6711 XXYY -59.4363 + XYYY -42.8254 YYYY -86.2751 XXXZ 0.0004 + XXYZ -0.0001 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -67.0846 XYZZ -14.0915 YYZZ -35.3145 + XZZZ 0.0004 YZZZ -0.0002 ZZZZ -126.9008 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001956 -0.0004603 0.0004603 -0.0001956 -0.0000013 0.0000046 + 2 -0.0027008 0.0049797 -0.0049797 0.0027007 -0.0000047 -0.0000024 + 3 -0.0011332 0.0011186 0.0011187 -0.0011333 0.0000094 -0.0000093 + 7 8 9 10 11 12 + 1 0.0000012 0.0000113 -0.0000086 0.0000086 -0.0000113 -0.0000012 + 2 -0.0000057 0.0000065 -0.0000089 0.0000089 -0.0000065 0.0000057 + 3 -0.0000038 -0.0000049 0.0000233 0.0000233 -0.0000049 -0.0000038 + 13 14 + 1 0.0000013 -0.0000046 + 2 0.0000047 0.0000024 + 3 0.0000094 -0.0000093 + Max gradient component = 4.980E-03 + RMS gradient = 1.289E-03 + Gradient time: CPU 1.27 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3706731751 0.6511447326 -0.5613458759 + 2 C 0.7723111249 0.0639326911 0.7323683232 + 3 C -0.7723049508 -0.0639019549 0.7323698535 + 4 C -1.3706674421 -0.6511396404 -0.5613325016 + 5 H 2.4409004264 0.7936835268 -0.4442206973 + 6 H 0.9252993229 1.6134578436 -0.7965603109 + 7 H 1.2108689905 -0.0137985107 -1.4033698644 + 8 H 1.0660851661 0.6830996649 1.5778429857 + 9 H 1.2077715721 -0.9207138218 0.8950448660 + 10 H -1.2077653425 0.9207477824 0.8950270270 + 11 H -1.0660787037 -0.6830521695 1.5778568892 + 12 H -1.2108635446 0.0137869119 -1.4033697248 + 13 H -2.4408946535 -0.7936761128 -0.4442041327 + 14 H -0.9252936702 -1.6134574137 -0.7965280133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463812697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 45.000 60.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053191 0.078054 0.078056 + 0.082747 0.082747 0.083788 0.083788 0.105994 0.105994 + 0.122870 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219974 0.219975 0.276599 0.283771 0.283771 + 0.349446 0.349446 0.350044 0.350044 0.352609 0.352609 + 0.352776 0.352776 0.354260 0.354260 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03268264 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03367612 + Step Taken. Stepsize is 0.253394 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.844254 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.90044005 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541610 + C ( 3) 2.602400 1.550016 + C ( 4) 3.158759 2.602400 1.541610 + H ( 5) 1.086013 2.168274 3.524842 4.180294 + H ( 6) 1.086157 2.182145 2.813358 3.415623 1.758752 + H ( 7) 1.084745 2.181690 2.935272 2.932357 1.756394 1.760044 + H ( 8) 2.084767 1.088343 2.157500 3.513978 2.364464 2.459303 + H ( 9) 2.221120 1.088850 2.159390 2.908819 2.575890 3.111235 + H ( 10) 2.908819 2.159390 1.088850 2.221120 3.826453 2.707690 + H ( 11) 3.513978 2.157500 1.088343 2.084767 4.312163 3.825116 + H ( 12) 2.932357 2.935272 2.181690 1.084745 3.986303 3.008773 + H ( 13) 4.180294 3.524842 2.168274 1.086013 5.219970 4.302031 + H ( 14) 3.415623 2.813358 2.182145 1.086157 4.302031 3.954900 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.009381 + H ( 9) 2.566678 1.750467 + H ( 10) 3.410528 2.380351 3.030931 + H ( 11) 3.865141 2.534491 2.380351 1.750467 + H ( 12) 2.501678 3.865141 3.410528 2.566678 3.009381 + H ( 13) 3.986303 4.312163 3.826453 2.575890 2.364464 1.756394 + H ( 14) 3.008773 3.825116 2.707690 3.111235 2.459303 1.760044 + H ( 13) + H ( 14) 1.758752 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3403140383 1.82e-01 + 2 -155.4361056810 1.09e-02 + 3 -155.4593141174 2.83e-03 + 4 -155.4608033934 3.46e-04 + 5 -155.4608245272 1.83e-05 + 6 -155.4608245997 2.36e-06 + 7 -155.4608246007 4.07e-07 + 8 -155.4608246008 6.16e-08 + 9 -155.4608246008 7.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4608246008 + Total energy in the final basis set = -155.4608246008 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0264 -0.9393 -0.8408 -0.7443 + -0.6012 -0.5851 -0.5442 -0.5074 -0.4921 -0.4819 -0.4358 -0.4173 + -0.4138 + -- Virtual -- + 0.6085 0.6097 0.6423 0.6768 0.6976 0.7149 0.7369 0.7546 + 0.7829 0.7854 0.7972 0.8067 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178945 + 2 C -0.095536 + 3 C -0.095536 + 4 C -0.178945 + 5 H 0.057609 + 6 H 0.057693 + 7 H 0.055951 + 8 H 0.050717 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.050717 + 12 H 0.055951 + 13 H 0.057609 + 14 H 0.057693 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0630 + Tot 0.0630 + Quadrupole Moments (Debye-Ang) + XX -26.9398 XY -0.0427 YY -26.4159 + XZ 0.0000 YZ -0.0000 ZZ -27.0955 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4055 XYZ 0.4558 + YYZ -0.7386 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6901 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8482 XXXY -43.8227 XXYY -62.5350 + XYYY -47.0094 YYYY -94.3911 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -67.0378 XYZZ -15.6392 YYZZ -35.8567 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9932 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003815 0.0019908 -0.0019908 0.0003815 0.0000745 0.0012012 + 2 0.0121532 -0.0147551 0.0147550 -0.0121531 0.0001169 0.0008422 + 3 0.0074693 -0.0087375 -0.0087378 0.0074696 0.0001024 -0.0018409 + 7 8 9 10 11 12 + 1 -0.0005518 0.0049500 -0.0053483 0.0053483 -0.0049500 0.0005518 + 2 -0.0011757 0.0062742 -0.0018461 0.0018462 -0.0062743 0.0011757 + 3 0.0021930 -0.0080352 0.0088489 0.0088489 -0.0080351 0.0021930 + 13 14 + 1 -0.0000745 -0.0012012 + 2 -0.0001169 -0.0008422 + 3 0.0001024 -0.0018409 + Max gradient component = 1.476E-02 + RMS gradient = 5.986E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4057484757 0.7199462438 -0.5365745699 + 2 C 0.7748945649 0.0134612741 0.6797571694 + 3 C -0.7748884087 -0.0134315808 0.6797577002 + 4 C -1.4057427343 -0.7199406606 -0.5365598198 + 5 H 2.4774238619 0.8212266915 -0.3927730954 + 6 H 0.9875877066 1.7131809295 -0.6720827047 + 7 H 1.2414033242 0.1533643274 -1.4468757975 + 8 H 1.1089749294 0.6132873252 1.5242028023 + 9 H 1.1392352606 -0.9993763073 0.8441039698 + 10 H -1.1392290484 0.9994092580 0.8440845482 + 11 H -1.1089684854 -0.6132408932 1.5242153366 + 12 H -1.2413978931 -0.1533767884 -1.4468723342 + 13 H -2.4774180715 -0.8212182577 -0.3927559724 + 14 H -0.9875820114 -1.7131780322 -0.6720484091 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460824601 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.518 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929395 0.045007 0.059638 0.067058 0.078056 0.078065 + 0.082747 0.082758 0.084144 0.105994 0.105996 0.148072 + 0.160000 0.179114 0.227823 0.277248 0.283909 0.349446 + 0.349639 0.350044 0.350575 0.352609 0.352687 0.352776 + 0.352781 0.354260 0.354683 1.086579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00059340 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00400277 + Step Taken. Stepsize is 0.164814 + + Maximum Tolerance Cnvgd? + Gradient 0.027747 0.000300 NO + Displacement 0.126799 0.001200 NO + Energy change 0.002988 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.182900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06348375 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542385 + C ( 3) 2.592038 1.547637 + C ( 4) 3.138007 2.592038 1.542385 + H ( 5) 1.085918 2.169499 3.516763 4.160911 + H ( 6) 1.085634 2.169699 2.783696 3.387663 1.760301 + H ( 7) 1.085850 2.195099 2.937440 2.919132 1.755802 1.759951 + H ( 8) 2.114479 1.089574 2.140119 3.497924 2.399868 2.474699 + H ( 9) 2.199511 1.087604 2.177884 2.904880 2.552437 3.086332 + H ( 10) 2.904880 2.177884 1.087604 2.199511 3.829522 2.677619 + H ( 11) 3.497924 2.140119 1.089574 2.114479 4.295118 3.785972 + H ( 12) 2.919132 2.937440 2.195099 1.085850 3.970872 2.999076 + H ( 13) 4.160911 3.516763 2.169499 1.085918 5.202175 4.273572 + H ( 14) 3.387663 2.783696 2.169699 1.085634 4.273572 3.925761 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.041451 + H ( 9) 2.557519 1.748786 + H ( 10) 3.402036 2.403944 3.063735 + H ( 11) 3.873679 2.474676 2.403944 1.748786 + H ( 12) 2.481520 3.873679 3.402036 2.557519 3.041451 + H ( 13) 3.970872 4.295118 3.829522 2.552437 2.399868 1.755802 + H ( 14) 2.999076 3.785972 2.677619 3.086332 2.474699 1.759951 + H ( 13) + H ( 14) 1.760301 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000088 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3399436988 1.82e-01 + 2 -155.4385013465 1.09e-02 + 3 -155.4616735894 2.83e-03 + 4 -155.4631599342 3.47e-04 + 5 -155.4631811736 1.81e-05 + 6 -155.4631812440 2.33e-06 + 7 -155.4631812450 3.81e-07 + 8 -155.4631812451 5.52e-08 + 9 -155.4631812451 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.02s wall 0.00s + SCF energy in the final basis set = -155.4631812451 + Total energy in the final basis set = -155.4631812451 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0309 -11.0309 -1.0270 -0.9382 -0.8410 -0.7452 + -0.5998 -0.5844 -0.5457 -0.5064 -0.4954 -0.4780 -0.4350 -0.4178 + -0.4168 + -- Virtual -- + 0.6160 0.6170 0.6335 0.6832 0.6870 0.7174 0.7374 0.7502 + 0.7845 0.7861 0.8014 0.8046 0.8405 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179028 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.179028 + 5 H 0.057181 + 6 H 0.056863 + 7 H 0.056428 + 8 H 0.050777 + 9 H 0.052680 + 10 H 0.052680 + 11 H 0.050777 + 12 H 0.056428 + 13 H 0.057181 + 14 H 0.056863 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0679 + Tot 0.0679 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.1517 YY -26.5286 + XZ 0.0000 YZ -0.0000 ZZ -26.9948 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4997 XYZ 0.4533 + YYZ -0.7360 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6407 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.7142 XXXY -43.0415 XXYY -62.1314 + XYYY -46.1470 YYYY -93.6200 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.7008 XYZZ -15.2340 YYZZ -36.0194 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.9134 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007770 0.0003570 -0.0003570 0.0007770 -0.0000688 -0.0002072 + 2 0.0061871 -0.0170691 0.0170690 -0.0061871 -0.0002951 -0.0002360 + 3 0.0031346 -0.0054039 -0.0054042 0.0031347 0.0001806 0.0000434 + 7 8 9 10 11 12 + 1 0.0005628 0.0007707 -0.0004417 0.0004417 -0.0007707 -0.0005628 + 2 0.0000091 0.0045285 0.0005032 -0.0005031 -0.0045286 -0.0000091 + 3 -0.0004401 -0.0032911 0.0057766 0.0057767 -0.0032910 -0.0004401 + 13 14 + 1 0.0000688 0.0002072 + 2 0.0002951 0.0002360 + 3 0.0001806 0.0000434 + Max gradient component = 1.707E-02 + RMS gradient = 4.556E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3976186502 0.7130545792 -0.5376728689 + 2 C 0.7738062309 0.0048494090 0.6822679170 + 3 C -0.7738000739 -0.0048196659 0.6822682767 + 4 C -1.3976129091 -0.7130490178 -0.5376582581 + 5 H 2.4699891885 0.8153715869 -0.4006641146 + 6 H 0.9719529930 1.7053499589 -0.6506345568 + 7 H 1.2299435189 0.1634885604 -1.4590479094 + 8 H 1.0925639745 0.5808130967 1.5505023805 + 9 H 1.1565374053 -1.0044966573 0.8150074950 + 10 H -1.1565312030 1.0045290314 0.8149879778 + 11 H -1.0925575214 -0.5807661433 1.5505142655 + 12 H -1.2299380920 -0.1635012626 -1.4590442493 + 13 H -2.4699834007 -0.8153633095 -0.4006471102 + 14 H -0.9719472905 -1.7053466365 -0.6506004217 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463181245 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.998 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.919436 0.033972 0.045030 0.078055 0.078056 0.082706 + 0.082747 0.084298 0.105962 0.105994 0.133793 0.138271 + 0.159866 0.160000 0.192764 0.219975 0.256611 0.279123 + 0.283771 0.285417 0.349446 0.349654 0.350044 0.351065 + 0.352609 0.352754 0.352776 0.352938 0.354260 0.358449 + 1.104980 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000000 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00234841 + Step Taken. Stepsize is 0.251595 + + Maximum Tolerance Cnvgd? + Gradient 0.006945 0.000300 NO + Displacement 0.169034 0.001200 NO + Energy change -0.002357 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.213919 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.06052349 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542193 + C ( 3) 2.594072 1.546990 + C ( 4) 3.144501 2.594072 1.542193 + H ( 5) 1.086077 2.173867 3.522270 4.163800 + H ( 6) 1.085901 2.170114 2.796192 3.410811 1.758836 + H ( 7) 1.085314 2.189722 2.922746 2.907111 1.757452 1.759695 + H ( 8) 2.144839 1.089704 2.139363 3.499794 2.439441 2.512256 + H ( 9) 2.171291 1.087283 2.175904 2.882854 2.528167 3.066852 + H ( 10) 2.882854 2.175904 1.087283 2.171291 3.823361 2.659551 + H ( 11) 3.499794 2.139363 1.089704 2.144839 4.298538 3.784568 + H ( 12) 2.907111 2.922746 2.189722 1.085314 3.953051 3.013760 + H ( 13) 4.163800 3.522270 2.173867 1.086077 5.204242 4.289369 + H ( 14) 3.410811 2.796192 2.170114 1.085901 4.289369 3.961862 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060290 + H ( 9) 2.515593 1.748830 + H ( 10) 3.350384 2.437041 3.068244 + H ( 11) 3.875409 2.432501 2.437041 1.748830 + H ( 12) 2.444491 3.875409 3.350384 2.515593 3.060290 + H ( 13) 3.953051 4.298538 3.823361 2.528167 2.439441 1.757452 + H ( 14) 3.013760 3.784568 2.659551 3.066852 2.512256 1.759695 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000086 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3410295849 1.82e-01 + 2 -155.4400614374 1.09e-02 + 3 -155.4632371998 2.83e-03 + 4 -155.4647216244 3.47e-04 + 5 -155.4647427656 1.81e-05 + 6 -155.4647428364 2.38e-06 + 7 -155.4647428374 3.95e-07 + 8 -155.4647428375 6.08e-08 + 9 -155.4647428375 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4647428375 + Total energy in the final basis set = -155.4647428375 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0389 -11.0385 -11.0310 -11.0310 -1.0271 -0.9380 -0.8413 -0.7457 + -0.5976 -0.5856 -0.5466 -0.5067 -0.4974 -0.4757 -0.4323 -0.4217 + -0.4174 + -- Virtual -- + 0.6152 0.6203 0.6331 0.6830 0.6858 0.7193 0.7380 0.7511 + 0.7861 0.7877 0.8014 0.8078 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179352 + 2 C -0.094629 + 3 C -0.094629 + 4 C -0.179352 + 5 H 0.057437 + 6 H 0.056099 + 7 H 0.057232 + 8 H 0.051372 + 9 H 0.051841 + 10 H 0.051841 + 11 H 0.051372 + 12 H 0.057232 + 13 H 0.057437 + 14 H 0.056099 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0547 + Tot 0.0547 + Quadrupole Moments (Debye-Ang) + XX -26.9494 XY -0.1763 YY -26.6247 + XZ 0.0000 YZ -0.0000 ZZ -26.9262 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6449 XYZ 0.4798 + YYZ -0.8912 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.6050 + Hexadecapole Moments (Debye-Ang^3) + XXXX -265.0605 XXXY -43.5795 XXYY -62.3178 + XYYY -46.6489 YYYY -94.5267 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.6055 XYZZ -15.2786 YYZZ -36.3893 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -117.1190 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007699 -0.0007852 0.0007852 -0.0007699 0.0001106 -0.0004228 + 2 0.0002634 -0.0086897 0.0086896 -0.0002634 0.0003982 -0.0002852 + 3 0.0000717 -0.0022086 -0.0022088 0.0000718 -0.0001448 0.0006983 + 7 8 9 10 11 12 + 1 0.0002788 -0.0009624 0.0010651 -0.0010651 0.0009624 -0.0002788 + 2 0.0003126 0.0018163 0.0014331 -0.0014331 -0.0018163 -0.0003126 + 3 -0.0003523 -0.0000450 0.0019807 0.0019807 -0.0000450 -0.0003523 + 13 14 + 1 -0.0001106 0.0004228 + 2 -0.0003982 0.0002853 + 3 -0.0001448 0.0006983 + Max gradient component = 8.690E-03 + RMS gradient = 2.119E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3967211247 0.7219102569 -0.5333178513 + 2 C 0.7734290353 0.0103412747 0.6846873066 + 3 C -0.7734228774 -0.0103114836 0.6846877750 + 4 C -1.3967153821 -0.7219046091 -0.5333030653 + 5 H 2.4718307881 0.8130845988 -0.4092661288 + 6 H 0.9820726575 1.7203585179 -0.6350495196 + 7 H 1.2089541214 0.1797711877 -1.4545866062 + 8 H 1.0883400677 0.5429681954 1.5816796240 + 9 H 1.1616417556 -1.0020453961 0.7656114409 + 10 H -1.1616355702 1.0020767910 0.7655919740 + 11 H -1.0883336040 -0.5429206241 1.5816907574 + 12 H -1.2089486930 -0.1797838016 -1.4545826304 + 13 H -2.4718250033 -0.8130764919 -0.4092491691 + 14 H -0.9820669497 -1.7203548865 -0.6350150836 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464742837 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 59.999 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882829 0.020923 0.045040 0.067058 0.078056 0.078146 + 0.082747 0.082916 0.083788 0.084506 0.105978 0.105994 + 0.144535 0.160000 0.162242 0.203850 0.219975 0.257810 + 0.279254 0.283771 0.286056 0.349446 0.349807 0.352140 + 0.352609 0.352776 0.352843 0.353274 0.354260 0.358917 + 1.166989 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001411 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00074678 + Step Taken. Stepsize is 0.172701 + + Maximum Tolerance Cnvgd? + Gradient 0.005884 0.000300 NO + Displacement 0.096397 0.001200 NO + Energy change -0.001562 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.173580 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.20387681 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541286 + C ( 3) 2.588713 1.546250 + C ( 4) 3.132237 2.588713 1.541286 + H ( 5) 1.085795 2.169816 3.517124 4.144301 + H ( 6) 1.086162 2.177030 2.808576 3.422524 1.759009 + H ( 7) 1.085336 2.184474 2.901763 2.874184 1.757952 1.759085 + H ( 8) 2.158347 1.088798 2.148518 3.501997 2.451753 2.539146 + H ( 9) 2.159306 1.088680 2.166859 2.850200 2.512554 3.064042 + H ( 10) 2.850200 2.166859 1.088680 2.159306 3.801917 2.639264 + H ( 11) 3.501997 2.148518 1.088798 2.158347 4.302184 3.791366 + H ( 12) 2.874184 2.901763 2.184474 1.085336 3.911568 3.012337 + H ( 13) 4.144301 3.517124 2.169816 1.085795 5.181514 4.287796 + H ( 14) 3.422524 2.808576 2.177030 1.086162 4.287796 3.992383 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.066443 + H ( 9) 2.491287 1.750405 + H ( 10) 3.295522 2.462452 3.059741 + H ( 11) 3.870107 2.430681 2.462452 1.750405 + H ( 12) 2.384143 3.870107 3.295522 2.491287 3.066443 + H ( 13) 3.911568 4.302184 3.801917 2.512554 2.451753 1.757952 + H ( 14) 3.012337 3.791366 2.639264 3.064042 2.539146 1.759085 + H ( 13) + H ( 14) 1.759009 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000085 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3439626658 1.82e-01 + 2 -155.4404843062 1.09e-02 + 3 -155.4636492020 2.83e-03 + 4 -155.4651309404 3.45e-04 + 5 -155.4651518977 1.80e-05 + 6 -155.4651519677 2.25e-06 + 7 -155.4651519686 3.87e-07 + 8 -155.4651519687 5.92e-08 + 9 -155.4651519687 7.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4651519687 + Total energy in the final basis set = -155.4651519687 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0310 -1.0276 -0.9379 -0.8411 -0.7459 + -0.5964 -0.5876 -0.5465 -0.5063 -0.4985 -0.4749 -0.4304 -0.4237 + -0.4176 + -- Virtual -- + 0.6125 0.6221 0.6364 0.6821 0.6845 0.7195 0.7379 0.7537 + 0.7869 0.7891 0.8003 0.8124 0.8260 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179392 + 2 C -0.094512 + 3 C -0.094512 + 4 C -0.179392 + 5 H 0.057519 + 6 H 0.055890 + 7 H 0.057620 + 8 H 0.051913 + 9 H 0.050963 + 10 H 0.050963 + 11 H 0.051913 + 12 H 0.057620 + 13 H 0.057519 + 14 H 0.055890 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0402 + Tot 0.0402 + Quadrupole Moments (Debye-Ang) + XX -26.9598 XY -0.1743 YY -26.6608 + XZ 0.0000 YZ -0.0000 ZZ -26.8984 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7234 XYZ 0.5060 + YYZ -1.0444 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7076 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.1880 XXXY -43.8590 XXYY -62.1215 + XYYY -46.7694 YYYY -95.3872 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1051 XYZZ -15.2282 YYZZ -36.7102 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.9298 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000989 -0.0001315 0.0001315 0.0000989 -0.0002090 -0.0001609 + 2 -0.0012019 -0.0003850 0.0003850 0.0012019 0.0000887 -0.0000126 + 3 -0.0005285 -0.0000312 -0.0000312 -0.0005285 0.0003177 0.0000066 + 7 8 9 10 11 12 + 1 -0.0001960 -0.0008026 0.0005070 -0.0005070 0.0008026 0.0001960 + 2 0.0001124 -0.0000087 0.0001296 -0.0001296 0.0000087 -0.0001124 + 3 -0.0004465 0.0004623 0.0002195 0.0002195 0.0004623 -0.0004465 + 13 14 + 1 0.0002090 0.0001609 + 2 -0.0000887 0.0000126 + 3 0.0003177 0.0000066 + Max gradient component = 1.202E-03 + RMS gradient = 4.088E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3851169136 0.7308835780 -0.5298933355 + 2 C 0.7729870214 0.0147876389 0.6899704269 + 3 C -0.7729808618 -0.0147577431 0.6899709833 + 4 C -1.3851111699 -0.7308778624 -0.5298783757 + 5 H 2.4627082832 0.8044322460 -0.4188141801 + 6 H 0.9851615864 1.7361595274 -0.6258255731 + 7 H 1.1762439595 0.1936191015 -1.4494987555 + 8 H 1.0996603060 0.5175242903 1.5988274425 + 9 H 1.1544176491 -1.0038919776 0.7349921777 + 10 H -1.1544114742 1.0039227656 0.7349726718 + 11 H -1.0996538365 -0.5174763790 1.5988380754 + 12 H -1.1762385293 -0.1936316144 -1.4494945164 + 13 H -2.4627025016 -0.8044243285 -0.4187973950 + 14 H -0.9851558755 -1.7361557132 -0.6257908229 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465151969 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.861198 0.019366 0.045047 0.078056 0.078244 0.082747 + 0.082871 0.084225 0.106665 0.143627 0.160000 0.160005 + 0.164034 0.201828 0.253629 0.281361 0.283771 0.285511 + 0.349446 0.349963 0.350044 0.351915 0.352609 0.352776 + 0.352875 0.354260 0.354609 0.357023 1.198597 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000452 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00006295 + Step Taken. Stepsize is 0.032221 + + Maximum Tolerance Cnvgd? + Gradient 0.003449 0.000300 NO + Displacement 0.013130 0.001200 NO + Energy change -0.000409 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.040969 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.09929619 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541768 + C ( 3) 2.593513 1.548365 + C ( 4) 3.141644 2.593513 1.541768 + H ( 5) 1.086044 2.171770 3.522664 4.152444 + H ( 6) 1.086038 2.178012 2.816888 3.435889 1.759141 + H ( 7) 1.084866 2.183261 2.903085 2.881535 1.756263 1.759443 + H ( 8) 2.157405 1.088614 2.154765 3.508615 2.451948 2.539919 + H ( 9) 2.157039 1.088555 2.165168 2.848849 2.511294 3.062746 + H ( 10) 2.848849 2.165168 1.088555 2.157039 3.803630 2.641646 + H ( 11) 3.508615 2.154765 1.088614 2.157405 4.310425 3.798978 + H ( 12) 2.881535 2.903085 2.183261 1.084866 3.917640 3.025247 + H ( 13) 4.152444 3.522664 2.171770 1.086044 5.189157 4.299263 + H ( 14) 3.435889 2.816888 2.178012 1.086038 4.299263 4.007994 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064281 + H ( 9) 2.486054 1.750596 + H ( 10) 3.289796 2.469269 3.056517 + H ( 11) 3.874132 2.439961 2.469269 1.750596 + H ( 12) 2.389523 3.874132 3.289796 2.486054 3.064281 + H ( 13) 3.917640 4.310425 3.803630 2.511294 2.451948 1.756263 + H ( 14) 3.025247 3.798978 2.641646 3.062746 2.539919 1.759443 + H ( 13) + H ( 14) 1.759141 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3406357384 1.82e-01 + 2 -155.4404847718 1.09e-02 + 3 -155.4636718047 2.83e-03 + 4 -155.4651557633 3.45e-04 + 5 -155.4651767287 1.81e-05 + 6 -155.4651767993 2.32e-06 + 7 -155.4651768002 3.88e-07 + 8 -155.4651768003 5.82e-08 + 9 -155.4651768003 7.38e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4651768003 + Total energy in the final basis set = -155.4651768003 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0271 -0.9381 -0.8409 -0.7461 + -0.5963 -0.5875 -0.5465 -0.5064 -0.4979 -0.4750 -0.4300 -0.4239 + -0.4181 + -- Virtual -- + 0.6106 0.6212 0.6377 0.6826 0.6850 0.7188 0.7380 0.7542 + 0.7871 0.7883 0.8004 0.8123 0.8248 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179472 + 2 C -0.094559 + 3 C -0.094559 + 4 C -0.179472 + 5 H 0.057578 + 6 H 0.055915 + 7 H 0.057646 + 8 H 0.052095 + 9 H 0.050796 + 10 H 0.050796 + 11 H 0.052095 + 12 H 0.057646 + 13 H 0.057578 + 14 H 0.055915 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9376 XY -0.1619 YY -26.6650 + XZ 0.0000 YZ -0.0000 ZZ -26.9050 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7466 XYZ 0.5167 + YYZ -1.0693 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7427 + Hexadecapole Moments (Debye-Ang^3) + XXXX -263.0817 XXXY -44.2655 XXYY -62.3908 + XYYY -47.1721 YYYY -95.8465 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1950 XYZZ -15.3460 YYZZ -36.7821 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003034 0.0004287 -0.0004287 -0.0003034 0.0000771 -0.0000763 + 2 -0.0010573 0.0014690 -0.0014690 0.0010573 0.0001116 -0.0000946 + 3 -0.0006264 0.0007135 0.0007135 -0.0006265 -0.0001452 0.0001014 + 7 8 9 10 11 12 + 1 0.0001070 0.0000026 0.0000441 -0.0000441 -0.0000026 -0.0001070 + 2 0.0000921 -0.0000439 0.0001971 -0.0001971 0.0000439 -0.0000921 + 3 0.0000748 0.0000679 -0.0001859 -0.0001859 0.0000679 0.0000748 + 13 14 + 1 -0.0000771 0.0000763 + 2 -0.0001116 0.0000946 + 3 -0.0001452 0.0001014 + Max gradient component = 1.469E-03 + RMS gradient = 4.693E-04 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3883089937 0.7349095046 -0.5284056908 + 2 C 0.7739902399 0.0174117400 0.6901412479 + 3 C -0.7739840802 -0.0173818409 0.6901418567 + 4 C -1.3883032495 -0.7349037595 -0.5283906501 + 5 H 2.4666404721 0.8046998374 -0.4196769777 + 6 H 0.9916011196 1.7414775638 -0.6228621627 + 7 H 1.1781398971 0.1986076144 -1.4477222959 + 8 H 1.1053190920 0.5163860896 1.5991661340 + 9 H 1.1540023110 -1.0019130404 0.7291177654 + 10 H -1.1539961380 1.0019437119 0.7290982985 + 11 H -1.1053126224 -0.5163381717 1.5991767463 + 12 H -1.1781344663 -0.1986200922 -1.4477179572 + 13 H -2.4666346908 -0.8046919369 -0.4196601860 + 14 H -0.9915954077 -1.7414736908 -0.6228273049 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465176800 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.020082 0.044960 0.078271 0.081678 0.083670 0.107176 + 0.138144 0.160164 0.167817 0.191990 0.247694 0.284764 + 0.331657 0.350342 0.351487 0.352823 0.354778 0.386578 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000653 + Step Taken. Stepsize is 0.005894 + + Maximum Tolerance Cnvgd? + Gradient 0.000742 0.000300 NO + Displacement 0.003079 0.001200 NO + Energy change -0.000025 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.012385 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14831468 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.591467 1.547069 + C ( 4) 3.138200 2.591467 1.541528 + H ( 5) 1.085984 2.170522 3.520084 4.148433 + H ( 6) 1.086106 2.178785 2.816329 3.434062 1.759249 + H ( 7) 1.084995 2.182786 2.900688 2.877024 1.756540 1.759659 + H ( 8) 2.156901 1.088579 2.154082 3.507246 2.450448 2.540210 + H ( 9) 2.157879 1.088730 2.163808 2.846545 2.510852 3.064101 + H ( 10) 2.846545 2.163808 1.088730 2.157879 3.801023 2.640530 + H ( 11) 3.507246 2.154082 1.088579 2.156901 4.308490 3.798950 + H ( 12) 2.877024 2.900688 2.182786 1.084995 3.912739 3.022140 + H ( 13) 4.148433 3.520084 2.170522 1.085984 5.184793 4.296430 + H ( 14) 3.434062 2.816329 2.178785 1.086106 4.296430 4.007555 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063745 + H ( 9) 2.486559 1.750625 + H ( 10) 3.287635 2.467854 3.055339 + H ( 11) 3.872031 2.440315 2.467854 1.750625 + H ( 12) 2.383816 3.872031 3.287635 2.486559 3.063745 + H ( 13) 3.912739 4.308490 3.801023 2.510852 2.450448 1.756540 + H ( 14) 3.022140 3.798950 2.640530 3.064101 2.540210 1.759659 + H ( 13) + H ( 14) 1.759249 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426948183 1.82e-01 + 2 -155.4404951362 1.09e-02 + 3 -155.4636758641 2.83e-03 + 4 -155.4651586947 3.45e-04 + 5 -155.4651796881 1.80e-05 + 6 -155.4651797583 2.30e-06 + 7 -155.4651797593 3.85e-07 + 8 -155.4651797593 5.74e-08 + 9 -155.4651797593 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4651797593 + Total energy in the final basis set = -155.4651797593 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0274 -0.9381 -0.8410 -0.7460 + -0.5963 -0.5878 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6382 0.6827 0.6847 0.7188 0.7378 0.7544 + 0.7871 0.7886 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179419 + 2 C -0.094566 + 3 C -0.094566 + 4 C -0.179419 + 5 H 0.057555 + 6 H 0.055940 + 7 H 0.057626 + 8 H 0.052076 + 9 H 0.050790 + 10 H 0.050790 + 11 H 0.052076 + 12 H 0.057626 + 13 H 0.057555 + 14 H 0.055940 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0375 + Tot 0.0375 + Quadrupole Moments (Debye-Ang) + XX -26.9447 XY -0.1624 YY -26.6603 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7390 XYZ 0.5169 + YYZ -1.0700 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7439 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.5830 XXXY -44.2091 XXYY -62.3019 + XYYY -47.0888 YYYY -95.8150 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1173 XYZZ -15.3219 YYZZ -36.7781 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7681 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000042 -0.0001404 0.0001404 0.0000042 0.0000018 -0.0000225 + 2 -0.0007818 0.0014751 -0.0014751 0.0007818 0.0000239 0.0000087 + 3 -0.0004385 0.0004600 0.0004600 -0.0004386 0.0000223 -0.0000248 + 7 8 9 10 11 12 + 1 0.0000049 0.0000179 -0.0000612 0.0000612 -0.0000179 -0.0000049 + 2 -0.0000313 -0.0000280 -0.0000247 0.0000247 0.0000280 0.0000313 + 3 0.0000075 0.0000106 -0.0000370 -0.0000370 0.0000106 0.0000075 + 13 14 + 1 -0.0000018 0.0000225 + 2 -0.0000239 -0.0000087 + 3 0.0000223 -0.0000248 + Max gradient component = 1.475E-03 + RMS gradient = 3.916E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3864056507 0.7348238766 -0.5285507957 + 2 C 0.7733447583 0.0172775285 0.6902977793 + 3 C -0.7733385986 -0.0172476262 0.6902983852 + 4 C -1.3863999065 -0.7348181344 -0.5285357573 + 5 H 2.4647430947 0.8034805281 -0.4197569614 + 6 H 0.9906174751 1.7417844051 -0.6234650454 + 7 H 1.1753449372 0.1980219946 -1.4475239696 + 8 H 1.1053995169 0.5166313536 1.5988067988 + 9 H 1.1527768254 -1.0024248442 0.7299502354 + 10 H -1.1527706522 1.0024555322 0.7299307580 + 11 H -1.1053930474 -0.5165834427 1.5988174160 + 12 H -1.1753395063 -0.1980344685 -1.4475196435 + 13 H -2.4647373134 -0.8034726292 -0.4197401945 + 14 H -0.9906117633 -1.7417805441 -0.6234301818 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179759 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019571 0.042682 0.078250 0.081471 0.083731 0.107257 + 0.139443 0.160232 0.166000 0.198209 0.249262 0.284691 + 0.343232 0.350416 0.351184 0.352889 0.355306 0.425785 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000034 + Step Taken. Stepsize is 0.002620 + + Maximum Tolerance Cnvgd? + Gradient 0.000122 0.000300 YES + Displacement 0.002133 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.002638 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 132.14000638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109898 1.82e-01 + 2 -155.4404942036 1.09e-02 + 3 -155.4636758814 2.83e-03 + 4 -155.4651589151 3.45e-04 + 5 -155.4651799094 1.80e-05 + 6 -155.4651799797 2.30e-06 + 7 -155.4651799806 3.85e-07 + 8 -155.4651799806 5.75e-08 + 9 -155.4651799807 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4651799807 + Total energy in the final basis set = -155.4651799807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179981 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 60.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.015984 0.028470 0.079212 0.081463 0.083725 0.108675 + 0.139992 0.160847 0.171133 0.192706 0.262308 0.284874 + 0.349409 0.350797 0.351968 0.354555 0.364209 0.466292 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000025 + Step Taken. Stepsize is 0.003524 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.002895 0.001200 NO + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Final energy is -155.465179980657 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088577 +H 1 1.088742 2 107.027595 +C 1 1.541556 2 108.954455 3 -117.773352 0 +H 4 1.084997 1 111.236482 2 173.301888 0 +H 4 1.085969 1 110.185198 2 53.542705 0 +H 4 1.086087 1 110.834996 2 -66.164056 0 +C 1 1.547308 2 108.363747 3 117.572791 0 +H 8 1.088577 1 108.363747 2 -56.898782 0 +H 8 1.088742 1 109.134674 2 59.317614 0 +C 8 1.541556 1 114.083387 2 -178.449393 0 +H 11 1.084997 8 111.236482 1 -65.474459 0 +H 11 1.085969 8 110.185198 1 174.766357 0 +H 11 1.086087 8 110.834996 1 55.059597 0 +$end + +PES scan, value: 60.0000 energy: -155.4651799807 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541556 + C ( 3) 2.591764 1.547308 + C ( 4) 3.138641 2.591764 1.541556 + H ( 5) 1.085969 2.170490 3.520334 4.148844 + H ( 6) 1.086087 2.178756 2.816591 3.434491 1.759219 + H ( 7) 1.084997 2.182956 2.901104 2.877667 1.756505 1.759618 + H ( 8) 2.156744 1.088577 2.154176 3.507419 2.450311 2.539812 + H ( 9) 2.157998 1.088742 2.164237 2.847312 2.510721 3.064159 + H ( 10) 2.847312 2.164237 1.088742 2.157998 3.801723 2.641362 + H ( 11) 3.507419 2.154176 1.088577 2.156744 4.308582 3.799202 + H ( 12) 2.877667 2.901104 2.182956 1.084997 3.913375 3.022843 + H ( 13) 4.148844 3.520334 2.170490 1.085969 5.185166 4.296853 + H ( 14) 3.434491 2.816591 2.178756 1.086087 4.296853 4.007942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063750 + H ( 9) 2.487071 1.750564 + H ( 10) 3.288468 2.467893 3.055809 + H ( 11) 3.872293 2.440530 2.467893 1.750564 + H ( 12) 2.384576 3.872293 3.288468 2.487071 3.063750 + H ( 13) 3.913375 4.308582 3.801723 2.510721 2.450311 1.756505 + H ( 14) 3.022843 3.799202 2.641362 3.064159 2.539812 1.759618 + H ( 13) + H ( 14) 1.759219 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000084 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423109982 1.82e-01 + 2 -155.4404942121 1.09e-02 + 3 -155.4636758898 2.83e-03 + 4 -155.4651589236 3.45e-04 + 5 -155.4651799178 1.80e-05 + 6 -155.4651799881 2.30e-06 + 7 -155.4651799890 3.85e-07 + 8 -155.4651799891 5.75e-08 + 9 -155.4651799891 7.30e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.48s wall 1.00s + SCF energy in the final basis set = -155.4651799891 + Total energy in the final basis set = -155.4651799891 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0388 -11.0385 -11.0311 -11.0311 -1.0273 -0.9381 -0.8409 -0.7460 + -0.5963 -0.5877 -0.5465 -0.5063 -0.4979 -0.4751 -0.4301 -0.4237 + -0.4181 + -- Virtual -- + 0.6110 0.6211 0.6381 0.6827 0.6847 0.7188 0.7378 0.7543 + 0.7872 0.7885 0.8005 0.8125 0.8250 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.179431 + 2 C -0.094557 + 3 C -0.094557 + 4 C -0.179431 + 5 H 0.057556 + 6 H 0.055946 + 7 H 0.057622 + 8 H 0.052069 + 9 H 0.050795 + 10 H 0.050795 + 11 H 0.052069 + 12 H 0.057622 + 13 H 0.057556 + 14 H 0.055946 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0376 + Tot 0.0376 + Quadrupole Moments (Debye-Ang) + XX -26.9437 XY -0.1627 YY -26.6602 + XZ 0.0000 YZ -0.0000 ZZ -26.9073 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7372 XYZ 0.5161 + YYZ -1.0681 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.7437 + Hexadecapole Moments (Debye-Ang^3) + XXXX -262.6636 XXXY -44.2226 XXYY -62.3150 + XYYY -47.0986 YYYY -95.8163 XXXZ 0.0004 + XXYZ -0.0000 XYYZ 0.0002 YYYZ -0.0002 + XXZZ -66.1307 XYZZ -15.3260 YYZZ -36.7772 + XZZZ 0.0005 YZZZ -0.0001 ZZZZ -116.7699 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000141 -0.0000106 0.0000106 -0.0000141 -0.0000125 -0.0000170 + 2 -0.0007565 0.0013888 -0.0013888 0.0007565 0.0000203 -0.0000082 + 3 -0.0004378 0.0004591 0.0004592 -0.0004378 0.0000203 -0.0000238 + 7 8 9 10 11 12 + 1 0.0000167 0.0000218 -0.0000154 0.0000154 -0.0000218 -0.0000167 + 2 -0.0000159 -0.0000214 -0.0000211 0.0000211 0.0000214 0.0000159 + 3 -0.0000024 -0.0000038 -0.0000116 -0.0000116 -0.0000038 -0.0000024 + 13 14 + 1 0.0000125 0.0000170 + 2 -0.0000203 0.0000082 + 3 0.0000203 -0.0000238 + Max gradient component = 1.389E-03 + RMS gradient = 3.721E-04 + Gradient time: CPU 1.53 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3866541810 0.7348255153 -0.5285930380 + 2 C 0.7734641539 0.0172861499 0.6902300665 + 3 C -0.7734579942 -0.0172562490 0.6902306726 + 4 C -1.3866484369 -0.7348197739 -0.5285779995 + 5 H 2.4649696440 0.8033879713 -0.4196708470 + 6 H 0.9909625197 1.7418110335 -0.6234229689 + 7 H 1.1756977961 0.1982159998 -1.4477052031 + 8 H 1.1053461369 0.5169991231 1.5986027455 + 9 H 1.1531984629 -1.0022985422 0.7303172800 + 10 H -1.1531922895 1.0023292375 0.7302978052 + 11 H -1.1053396675 -0.5169512163 1.5986133699 + 12 H -1.1756923653 -0.1982284772 -1.4477008731 + 13 H -2.4649638627 -0.8033800708 -0.4196540818 + 14 H -0.9909568080 -1.7418071716 -0.6233881046 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465179989 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 60.000 75.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053370 0.078179 0.082857 + 0.082857 0.083675 0.083675 0.105191 0.122205 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219895 + 0.219895 0.278813 0.283816 0.283816 0.349585 0.349585 + 0.349776 0.349776 0.352688 0.352688 0.352826 0.352826 + 0.353972 0.353972 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03402528 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03233709 + Step Taken. Stepsize is 0.253382 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253380 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.864839 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.65166277 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541560 + C ( 3) 2.590358 1.547291 + C ( 4) 3.279075 2.590358 1.541560 + H ( 5) 1.085982 2.170558 3.517186 4.265304 + H ( 6) 1.086086 2.178703 2.795301 3.615308 1.759226 + H ( 7) 1.084988 2.182960 2.920620 3.067347 1.756484 1.759628 + H ( 8) 2.079440 1.088586 2.154369 3.501957 2.366156 2.443920 + H ( 9) 2.229848 1.088722 2.159506 2.784779 2.586184 3.114678 + H ( 10) 2.784779 2.159506 1.088722 2.229848 3.743167 2.549357 + H ( 11) 3.501957 2.154369 1.088586 2.079440 4.298747 3.751001 + H ( 12) 3.067347 2.920620 2.182960 1.084988 4.082141 3.317797 + H ( 13) 4.265304 3.517186 2.170558 1.085982 5.283415 4.446579 + H ( 14) 3.615308 2.795301 2.178703 1.086086 4.446579 4.212793 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.006982 + H ( 9) 2.582686 1.752500 + H ( 10) 3.229240 2.461508 3.049027 + H ( 11) 3.911155 2.442170 2.461508 1.752500 + H ( 12) 2.571057 3.911155 3.229240 2.582686 3.006982 + H ( 13) 4.082141 4.298747 3.743167 2.586184 2.366156 1.756484 + H ( 14) 3.317797 3.751001 2.549357 3.114678 2.443920 1.759628 + H ( 13) + H ( 14) 1.759226 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3442027914 1.82e-01 + 2 -155.4359868908 1.09e-02 + 3 -155.4591747164 2.83e-03 + 4 -155.4606620724 3.43e-04 + 5 -155.4606828617 1.81e-05 + 6 -155.4606829323 2.43e-06 + 7 -155.4606829334 4.03e-07 + 8 -155.4606829334 6.23e-08 + 9 -155.4606829334 7.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4606829334 + Total energy in the final basis set = -155.4606829334 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0315 -11.0315 -1.0270 -0.9401 -0.8384 -0.7471 + -0.5979 -0.5870 -0.5455 -0.5104 -0.4874 -0.4816 -0.4412 -0.4170 + -0.4110 + -- Virtual -- + 0.6051 0.6086 0.6495 0.6804 0.6998 0.7043 0.7378 0.7569 + 0.7852 0.7876 0.8002 0.8053 0.8378 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178557 + 2 C -0.095491 + 3 C -0.095491 + 4 C -0.178557 + 5 H 0.057533 + 6 H 0.057821 + 7 H 0.055186 + 8 H 0.050391 + 9 H 0.053117 + 10 H 0.053117 + 11 H 0.050391 + 12 H 0.055186 + 13 H 0.057533 + 14 H 0.057821 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0700 + Tot 0.0700 + Quadrupole Moments (Debye-Ang) + XX -26.9566 XY -0.0636 YY -26.4407 + XZ 0.0000 YZ -0.0000 ZZ -27.0762 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2527 XYZ 0.4972 + YYZ -0.4927 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.3696 + Hexadecapole Moments (Debye-Ang^3) + XXXX -273.1809 XXXY -49.0126 XXYY -65.9410 + XYYY -51.8688 YYYY -105.3349 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.1555 XYZZ -17.0344 YYZZ -37.1273 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -106.3607 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003417 0.0007584 -0.0007584 0.0003417 0.0000271 0.0010072 + 2 0.0128258 -0.0172161 0.0172158 -0.0128256 0.0001282 0.0010548 + 3 0.0103367 -0.0118335 -0.0118339 0.0103370 0.0001243 -0.0017749 + 7 8 9 10 11 12 + 1 -0.0004336 0.0051001 -0.0056071 0.0056071 -0.0051001 0.0004336 + 2 -0.0014212 0.0070807 -0.0027889 0.0027890 -0.0070808 0.0014212 + 3 0.0021064 -0.0072935 0.0083345 0.0083345 -0.0072933 0.0021063 + 13 14 + 1 -0.0000271 -0.0010072 + 2 -0.0001282 -0.0010548 + 3 0.0001243 -0.0017749 + Max gradient component = 1.722E-02 + RMS gradient = 6.756E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4297639762 0.8024162416 -0.4972683079 + 2 C 0.7731604293 -0.0274570718 0.6237087463 + 3 C -0.7731542923 0.0274856540 0.6237084654 + 4 C -1.4297582214 -0.8024098792 -0.4972519149 + 5 H 2.5062923981 0.8349485187 -0.3580399679 + 6 H 1.0564527644 1.8223150700 -0.4920135208 + 7 H 1.2305352187 0.3719798306 -1.4730921128 + 8 H 1.1337093791 0.4536299882 1.5312209546 + 9 H 1.0866696306 -1.0692358482 0.6652404473 + 10 H -1.0866634794 1.0692652535 0.6652196231 + 11 H -1.1337029326 -0.4535834171 1.5312303325 + 12 H -1.2305297965 -0.3719928112 -1.4730843197 + 13 H -2.5062865958 -0.8349393965 -0.3580225631 + 14 H -1.0564470079 -1.8223086033 -0.4919770385 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460682933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.518 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927486 0.045016 0.060035 0.078184 0.078188 0.082857 + 0.082886 0.083675 0.084036 0.105193 0.105197 0.147678 + 0.160000 0.178479 0.219895 0.223531 0.278848 0.284072 + 0.349585 0.349676 0.349776 0.350402 0.352688 0.352779 + 0.352826 0.352828 0.353972 0.354462 1.088175 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064946 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00399729 + Step Taken. Stepsize is 0.167481 + + Maximum Tolerance Cnvgd? + Gradient 0.029206 0.000300 NO + Displacement 0.132567 0.001200 NO + Energy change 0.004497 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.174275 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.68852616 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542743 + C ( 3) 2.584876 1.546631 + C ( 4) 3.270833 2.584876 1.542743 + H ( 5) 1.085940 2.172082 3.513157 4.258190 + H ( 6) 1.085455 2.166656 2.771986 3.599423 1.760509 + H ( 7) 1.086221 2.196811 2.927538 3.071065 1.756160 1.759582 + H ( 8) 2.109307 1.089851 2.138380 3.486013 2.401382 2.459403 + H ( 9) 2.207607 1.087342 2.178866 2.788613 2.561039 3.089424 + H ( 10) 2.788613 2.178866 1.087342 2.207607 3.752781 2.533933 + H ( 11) 3.486013 2.138380 1.089851 2.109307 4.280660 3.710901 + H ( 12) 3.071065 2.927538 2.196811 1.086221 4.084145 3.324980 + H ( 13) 4.258190 3.513157 2.172082 1.085940 5.277264 4.430940 + H ( 14) 3.599423 2.771986 2.166656 1.085455 4.430940 4.191295 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.039295 + H ( 9) 2.573475 1.749988 + H ( 10) 3.225887 2.488733 3.076843 + H ( 11) 3.919690 2.381462 2.488733 1.749988 + H ( 12) 2.576678 3.919690 3.225887 2.573475 3.039295 + H ( 13) 4.084145 4.280660 3.752781 2.561039 2.401382 1.756160 + H ( 14) 3.324980 3.710901 2.533933 3.089424 2.459403 1.759582 + H ( 13) + H ( 14) 1.760509 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000045 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3401539750 1.82e-01 + 2 -155.4383028901 1.09e-02 + 3 -155.4614640574 2.83e-03 + 4 -155.4629506518 3.45e-04 + 5 -155.4629716065 1.80e-05 + 6 -155.4629716756 2.44e-06 + 7 -155.4629716767 3.76e-07 + 8 -155.4629716767 5.51e-08 + 9 -155.4629716767 7.19e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 0.00s + SCF energy in the final basis set = -155.4629716767 + Total energy in the final basis set = -155.4629716767 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0311 -11.0311 -1.0270 -0.9391 -0.8383 -0.7481 + -0.5959 -0.5858 -0.5473 -0.5096 -0.4912 -0.4775 -0.4399 -0.4159 + -0.4156 + -- Virtual -- + 0.6123 0.6144 0.6387 0.6850 0.6917 0.7074 0.7388 0.7519 + 0.7840 0.7896 0.7989 0.8111 0.8337 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178608 + 2 C -0.094900 + 3 C -0.094900 + 4 C -0.178608 + 5 H 0.057139 + 6 H 0.057039 + 7 H 0.055608 + 8 H 0.050379 + 9 H 0.053344 + 10 H 0.053344 + 11 H 0.050379 + 12 H 0.055608 + 13 H 0.057139 + 14 H 0.057039 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0731 + Tot 0.0731 + Quadrupole Moments (Debye-Ang) + XX -26.9799 XY -0.1712 YY -26.5597 + XZ 0.0000 YZ -0.0000 ZZ -26.9604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3499 XYZ 0.4729 + YYZ -0.5000 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2735 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.6130 XXXY -48.6170 XXYY -65.8422 + XYYY -51.4101 YYYY -104.9673 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0407 XYZZ -16.7645 YYZZ -37.2327 + XZZZ 0.0005 YZZZ 0.0000 ZZZZ -105.9842 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005577 -0.0005808 0.0005808 0.0005577 -0.0000863 -0.0003851 + 2 0.0076241 -0.0194281 0.0194280 -0.0076240 -0.0002027 -0.0003002 + 3 0.0051907 -0.0079137 -0.0079141 0.0051909 0.0001320 -0.0000067 + 7 8 9 10 11 12 + 1 0.0007618 0.0009597 -0.0007057 0.0007057 -0.0009597 -0.0007618 + 2 0.0000345 0.0048537 -0.0002216 0.0002217 -0.0048538 -0.0000345 + 3 -0.0004170 -0.0025844 0.0055992 0.0055992 -0.0025843 -0.0004170 + 13 14 + 1 0.0000863 0.0003851 + 2 0.0002027 0.0003002 + 3 0.0001320 -0.0000067 + Max gradient component = 1.943E-02 + RMS gradient = 5.300E-03 + Gradient time: CPU 1.57 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4275236331 0.7979829612 -0.4977610236 + 2 C 0.7725529623 -0.0343842451 0.6239499898 + 3 C -0.7725468251 0.0344128322 0.6239495713 + 4 C -1.4275178784 -0.7979766087 -0.4977447192 + 5 H 2.5042782949 0.8312586146 -0.3607984244 + 6 H 1.0482174305 1.8146618269 -0.4712379704 + 7 H 1.2289531497 0.3866429121 -1.4832788393 + 8 H 1.1140821112 0.4203432909 1.5536573796 + 9 H 1.1060870751 -1.0692467164 0.6352255393 + 10 H -1.1060809341 1.0692755267 0.6352047215 + 11 H -1.1140756570 -0.4202962750 1.5536660911 + 12 H -1.2289477310 -0.3866560947 -1.4832707561 + 13 H -2.5042724935 -0.8312495470 -0.3607810934 + 14 H -1.0482116668 -1.8146549484 -0.4712016426 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462971677 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.998 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 29 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.916666 0.033471 0.045125 0.078173 0.078184 0.082824 + 0.082857 0.084234 0.105193 0.105193 0.137051 0.159911 + 0.160000 0.196280 0.219895 0.251044 0.279276 0.286363 + 0.349585 0.349653 0.349776 0.351173 0.352688 0.352817 + 0.352826 0.353000 0.353972 0.358808 1.107979 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000003 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00237217 + Step Taken. Stepsize is 0.254236 + + Maximum Tolerance Cnvgd? + Gradient 0.007090 0.000300 NO + Displacement 0.178502 0.001200 NO + Energy change -0.002289 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219524 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.62852335 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542347 + C ( 3) 2.590056 1.547290 + C ( 4) 3.282687 2.590056 1.542347 + H ( 5) 1.086113 2.175587 3.520951 4.264952 + H ( 6) 1.085721 2.167990 2.790756 3.629162 1.758836 + H ( 7) 1.085840 2.190559 2.914111 3.065454 1.758564 1.759428 + H ( 8) 2.138907 1.089717 2.139205 3.484937 2.439729 2.496804 + H ( 9) 2.178021 1.087054 2.178796 2.774188 2.532503 3.070013 + H ( 10) 2.774188 2.178796 1.087054 2.178021 3.753585 2.534257 + H ( 11) 3.484937 2.139205 1.089717 2.138907 4.282715 3.706776 + H ( 12) 3.065454 2.914111 2.190559 1.085840 4.069547 3.347485 + H ( 13) 4.264952 3.520951 2.175587 1.086113 5.282267 4.453154 + H ( 14) 3.629162 2.790756 2.167990 1.085721 4.453154 4.232877 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.057231 + H ( 9) 2.530591 1.748875 + H ( 10) 3.174771 2.528821 3.075215 + H ( 11) 3.915021 2.345615 2.528821 1.748875 + H ( 12) 2.549812 3.915021 3.174771 2.530591 3.057231 + H ( 13) 4.069547 4.282715 3.753585 2.532503 2.439729 1.758564 + H ( 14) 3.347485 3.706776 2.534257 3.070013 2.496804 1.759428 + H ( 13) + H ( 14) 1.758836 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000043 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3398344984 1.82e-01 + 2 -155.4398771160 1.09e-02 + 3 -155.4630369318 2.83e-03 + 4 -155.4645220936 3.44e-04 + 5 -155.4645429803 1.80e-05 + 6 -155.4645430497 2.51e-06 + 7 -155.4645430508 3.85e-07 + 8 -155.4645430509 5.85e-08 + 9 -155.4645430509 7.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4645430509 + Total energy in the final basis set = -155.4645430509 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0387 -11.0384 -11.0311 -11.0311 -1.0268 -0.9392 -0.8384 -0.7486 + -0.5930 -0.5873 -0.5482 -0.5103 -0.4934 -0.4752 -0.4360 -0.4198 + -0.4164 + -- Virtual -- + 0.6118 0.6164 0.6365 0.6863 0.6902 0.7097 0.7391 0.7528 + 0.7853 0.7914 0.7980 0.8173 0.8245 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178832 + 2 C -0.094816 + 3 C -0.094816 + 4 C -0.178832 + 5 H 0.057422 + 6 H 0.056336 + 7 H 0.056305 + 8 H 0.051021 + 9 H 0.052565 + 10 H 0.052565 + 11 H 0.051021 + 12 H 0.056305 + 13 H 0.057422 + 14 H 0.056336 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9591 XY -0.1949 YY -26.6661 + XZ 0.0000 YZ -0.0000 ZZ -26.8828 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4966 XYZ 0.4824 + YYZ -0.6752 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.2554 + Hexadecapole Moments (Debye-Ang^3) + XXXX -272.7162 XXXY -49.3385 XXYY -66.1675 + XYYY -51.9937 YYYY -106.0531 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -66.0593 XYZZ -16.9470 YYZZ -37.5649 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.1096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010333 -0.0011807 0.0011807 -0.0010333 0.0001320 -0.0004852 + 2 0.0020920 -0.0109992 0.0109992 -0.0020920 0.0005598 -0.0003949 + 3 0.0015782 -0.0040746 -0.0040748 0.0015783 0.0000248 0.0005538 + 7 8 9 10 11 12 + 1 0.0003819 -0.0009061 0.0009865 -0.0009865 0.0009061 -0.0003819 + 2 0.0002114 0.0017292 0.0010863 -0.0010863 -0.0017292 -0.0002114 + 3 -0.0003137 0.0001961 0.0020354 0.0020354 0.0001961 -0.0003137 + 13 14 + 1 -0.0001320 0.0004852 + 2 -0.0005598 0.0003949 + 3 0.0000249 0.0005538 + Max gradient component = 1.100E-02 + RMS gradient = 2.746E-03 + Gradient time: CPU 1.63 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4290635654 0.8073408378 -0.4921800336 + 2 C 0.7731470040 -0.0278312359 0.6263441238 + 3 C -0.7731408660 0.0278598704 0.6263438354 + 4 C -1.4290578089 -0.8073343746 -0.4921635432 + 5 H 2.5079903027 0.8280060077 -0.3691666746 + 6 H 1.0644512313 1.8292828938 -0.4536793799 + 7 H 1.2088969842 0.4049132225 -1.4763686573 + 8 H 1.1094568900 0.3802734076 1.5791452483 + 9 H 1.1147726004 -1.0590069158 0.5856618676 + 10 H -1.1147664764 1.0590347437 0.5856412557 + 11 H -1.1094504272 -0.3802258865 1.5791531639 + 12 H -1.2088915631 -0.4049262681 -1.4763602187 + 13 H -2.5079845042 -0.8279971060 -0.3691494068 + 14 H -1.0644454616 -1.8292756673 -0.4536427568 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464543051 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 74.999 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.879880 0.020339 0.045236 0.078184 0.078406 0.083032 + 0.084385 0.105193 0.105209 0.144892 0.159999 0.161900 + 0.211004 0.250868 0.279356 0.286559 0.349585 0.349776 + 0.349777 0.351968 0.352688 0.352826 0.352897 0.353173 + 0.353972 0.359211 1.170042 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001403 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00079078 + Step Taken. Stepsize is 0.179369 + + Maximum Tolerance Cnvgd? + Gradient 0.005888 0.000300 NO + Displacement 0.108493 0.001200 NO + Energy change -0.001571 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.201207 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79758110 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541377 + C ( 3) 2.582839 1.546757 + C ( 4) 3.266848 2.582839 1.541377 + H ( 5) 1.085815 2.171585 3.514725 4.239530 + H ( 6) 1.086007 2.174624 2.802289 3.639728 1.759153 + H ( 7) 1.085835 2.185401 2.888809 3.027633 1.758981 1.758719 + H ( 8) 2.152769 1.088853 2.150363 3.483766 2.453606 2.522744 + H ( 9) 2.165710 1.088383 2.170809 2.740072 2.515074 3.066984 + H ( 10) 2.740072 2.170809 1.088383 2.165710 3.731895 2.518383 + H ( 11) 3.483766 2.150363 1.088853 2.152769 4.287268 3.708565 + H ( 12) 3.027633 2.888809 2.185401 1.085835 4.016568 3.346582 + H ( 13) 4.239530 3.514725 2.171585 1.085815 5.252731 4.448898 + H ( 14) 3.639728 2.802289 2.174624 1.086007 4.448898 4.262881 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063954 + H ( 9) 2.507596 1.749932 + H ( 10) 3.110550 2.560149 3.062144 + H ( 11) 3.902126 2.353374 2.560149 1.749932 + H ( 12) 2.483449 3.902126 3.110550 2.507596 3.063954 + H ( 13) 4.016568 4.287268 3.731895 2.515074 2.453606 1.758981 + H ( 14) 3.346582 3.708565 2.518383 3.066984 2.522744 1.758719 + H ( 13) + H ( 14) 1.759153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000042 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3426328571 1.82e-01 + 2 -155.4403525170 1.09e-02 + 3 -155.4634910850 2.83e-03 + 4 -155.4649731109 3.43e-04 + 5 -155.4649938442 1.79e-05 + 6 -155.4649939127 2.40e-06 + 7 -155.4649939137 3.76e-07 + 8 -155.4649939137 5.60e-08 + 9 -155.4649939137 7.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.29s wall 0.00s + SCF energy in the final basis set = -155.4649939137 + Total energy in the final basis set = -155.4649939137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9390 -0.8380 -0.7491 + -0.5914 -0.5895 -0.5480 -0.5098 -0.4944 -0.4747 -0.4338 -0.4222 + -0.4166 + -- Virtual -- + 0.6096 0.6177 0.6382 0.6854 0.6899 0.7104 0.7385 0.7550 + 0.7874 0.7923 0.7971 0.8186 0.8223 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178791 + 2 C -0.094776 + 3 C -0.094776 + 4 C -0.178791 + 5 H 0.057454 + 6 H 0.056146 + 7 H 0.056604 + 8 H 0.051589 + 9 H 0.051775 + 10 H 0.051775 + 11 H 0.051589 + 12 H 0.056604 + 13 H 0.057454 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0414 + Tot 0.0414 + Quadrupole Moments (Debye-Ang) + XX -26.9679 XY -0.1959 YY -26.7065 + XZ 0.0000 YZ -0.0000 ZZ -26.8528 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6022 XYZ 0.4941 + YYZ -0.8453 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3244 XXXY -49.4454 XXYY -65.8772 + XYYY -51.8158 YYYY -106.8681 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4493 XYZZ -16.8847 YYZZ -37.8730 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0187 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000266 -0.0003988 0.0003988 0.0000266 -0.0002198 -0.0002671 + 2 0.0006050 -0.0035341 0.0035341 -0.0006050 0.0001716 -0.0000315 + 3 0.0006580 -0.0013710 -0.0013710 0.0006580 0.0004704 -0.0000872 + 7 8 9 10 11 12 + 1 0.0000255 -0.0007630 0.0005170 -0.0005170 0.0007630 -0.0000255 + 2 0.0001165 -0.0001841 0.0000585 -0.0000585 0.0001841 -0.0001165 + 3 -0.0004018 0.0005353 0.0001963 0.0001963 0.0005353 -0.0004018 + 13 14 + 1 0.0002198 0.0002671 + 2 -0.0001716 0.0000315 + 3 0.0004704 -0.0000872 + Max gradient component = 3.534E-03 + RMS gradient = 9.022E-04 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4154570267 0.8152107565 -0.4879358364 + 2 C 0.7729801230 -0.0248993366 0.6333498465 + 3 C -0.7729739827 0.0249281100 0.6333496163 + 4 C -1.4154512687 -0.8152042091 -0.4879191946 + 5 H 2.4964566604 0.8157944506 -0.3857890772 + 6 H 1.0697472294 1.8435563258 -0.4389343039 + 7 H 1.1679720478 0.4215712519 -1.4691781505 + 8 H 1.1233743322 0.3502083631 1.5936195921 + 9 H 1.1068982713 -1.0577976032 0.5546244261 + 10 H -1.1068921578 1.0578248159 0.5546038355 + 11 H -1.1233678645 -0.3501605551 1.5936269165 + 12 H -1.1679666243 -0.4215841550 -1.4691693957 + 13 H -2.4964508676 -0.8157858784 -0.3857720554 + 14 H -1.0697414547 -1.8435488070 -0.4388973960 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464993914 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.856804 0.017999 0.045670 0.078345 0.083016 0.084152 + 0.105709 0.143491 0.160000 0.160007 0.164527 0.202289 + 0.219895 0.250213 0.282143 0.283816 0.286620 0.349776 + 0.349922 0.351902 0.352688 0.352826 0.352925 0.353972 + 0.354671 0.357415 1.203404 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000490 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00008744 + Step Taken. Stepsize is 0.046008 + + Maximum Tolerance Cnvgd? + Gradient 0.003581 0.000300 NO + Displacement 0.024444 0.001200 NO + Energy change -0.000451 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.059937 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.74123908 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541872 + C ( 3) 2.585464 1.548960 + C ( 4) 3.270221 2.585464 1.541872 + H ( 5) 1.086088 2.174287 3.519402 4.240415 + H ( 6) 1.085863 2.175531 2.809685 3.650391 1.759318 + H ( 7) 1.085430 2.183555 2.884117 3.023996 1.757437 1.759075 + H ( 8) 2.152471 1.088628 2.158581 3.489655 2.456635 2.523151 + H ( 9) 2.163278 1.088197 2.168593 2.734297 2.513608 3.065522 + H ( 10) 2.734297 2.168593 1.088197 2.163278 3.731230 2.518561 + H ( 11) 3.489655 2.158581 1.088628 2.152471 4.297994 3.714881 + H ( 12) 3.023996 2.884117 2.183555 1.085430 4.007844 3.354462 + H ( 13) 4.240415 3.519402 2.174287 1.086088 5.252893 4.455944 + H ( 14) 3.650391 2.809685 2.175531 1.085863 4.455944 4.278159 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061970 + H ( 9) 2.502299 1.750340 + H ( 10) 3.094320 2.570069 3.056775 + H ( 11) 3.901252 2.368159 2.570069 1.750340 + H ( 12) 2.471837 3.901252 3.094320 2.502299 3.061970 + H ( 13) 4.007844 4.297994 3.731230 2.513608 2.456635 1.757437 + H ( 14) 3.354462 3.714881 2.518561 3.065522 2.523151 1.759075 + H ( 13) + H ( 14) 1.759318 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3393635498 1.82e-01 + 2 -155.4403738703 1.09e-02 + 3 -155.4635297595 2.83e-03 + 4 -155.4650135430 3.43e-04 + 5 -155.4650342531 1.79e-05 + 6 -155.4650343218 2.45e-06 + 7 -155.4650343229 3.75e-07 + 8 -155.4650343229 5.42e-08 + 9 -155.4650343229 6.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650343229 + Total energy in the final basis set = -155.4650343229 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0270 -0.9391 -0.8377 -0.7495 + -0.5913 -0.5899 -0.5478 -0.5097 -0.4939 -0.4747 -0.4333 -0.4225 + -0.4172 + -- Virtual -- + 0.6078 0.6171 0.6396 0.6860 0.6901 0.7100 0.7381 0.7554 + 0.7874 0.7925 0.7966 0.8172 0.8226 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178834 + 2 C -0.094851 + 3 C -0.094851 + 4 C -0.178834 + 5 H 0.057480 + 6 H 0.056154 + 7 H 0.056623 + 8 H 0.051819 + 9 H 0.051608 + 10 H 0.051608 + 11 H 0.051819 + 12 H 0.056623 + 13 H 0.057480 + 14 H 0.056154 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0371 + Tot 0.0371 + Quadrupole Moments (Debye-Ang) + XX -26.9470 XY -0.1825 YY -26.7145 + XZ 0.0000 YZ -0.0000 ZZ -26.8594 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6487 XYZ 0.5013 + YYZ -0.8818 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4851 + Hexadecapole Moments (Debye-Ang^3) + XXXX -269.3464 XXXY -49.7116 XXYY -66.0069 + XYYY -52.0443 YYYY -107.3244 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.4033 XYZZ -16.9562 YYZZ -37.9752 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9649 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002796 0.0003394 -0.0003394 -0.0002796 0.0000927 -0.0001820 + 2 0.0007754 -0.0017300 0.0017300 -0.0007753 0.0002676 -0.0001471 + 3 0.0005932 -0.0004099 -0.0004099 0.0005932 -0.0000421 -0.0000072 + 7 8 9 10 11 12 + 1 0.0002069 0.0001509 -0.0000582 0.0000582 -0.0001509 -0.0002069 + 2 -0.0000702 -0.0002304 0.0002142 -0.0002142 0.0002304 0.0000702 + 3 0.0000524 0.0000771 -0.0002635 -0.0002635 0.0000771 0.0000524 + 13 14 + 1 -0.0000927 0.0001820 + 2 -0.0002676 0.0001471 + 3 -0.0000421 -0.0000072 + Max gradient component = 1.730E-03 + RMS gradient = 4.728E-04 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4152201980 0.8189946461 -0.4861831675 + 2 C 0.7741441593 -0.0228966971 0.6352490884 + 3 C -0.7741380184 0.0229255081 0.6352488982 + 4 C -1.4152144394 -0.8189880640 -0.4861664508 + 5 H 2.4973520369 0.8133119366 -0.3937464174 + 6 H 1.0756605093 1.8489555432 -0.4316113053 + 7 H 1.1591918136 0.4286839015 -1.4661141013 + 8 H 1.1322618986 0.3464846885 1.5946342331 + 9 H 1.1050542996 -1.0558418313 0.5475280265 + 10 H -1.1050481885 1.0558689033 0.5475074741 + 11 H -1.1322554305 -0.3464368604 1.5946414868 + 12 H -1.1591863891 -0.4286967438 -1.4661052085 + 13 H -2.4973462468 -0.8133035221 -0.3937294445 + 14 H -1.0756547321 -1.8489478792 -0.4315742884 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465034323 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017549 0.042498 0.078145 0.082750 0.083948 0.107314 + 0.140055 0.160123 0.171925 0.191763 0.250883 0.285750 + 0.322235 0.350300 0.351743 0.352917 0.356135 0.371055 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001326 + Step Taken. Stepsize is 0.014877 + + Maximum Tolerance Cnvgd? + Gradient 0.000762 0.000300 NO + Displacement 0.009912 0.001200 NO + Energy change -0.000040 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021948 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78952205 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541651 + C ( 3) 2.583413 1.547728 + C ( 4) 3.266913 2.583413 1.541651 + H ( 5) 1.086010 2.172970 3.516880 4.235361 + H ( 6) 1.085950 2.176416 2.810580 3.651086 1.759499 + H ( 7) 1.085478 2.183087 2.880280 3.018270 1.757540 1.759211 + H ( 8) 2.151896 1.088564 2.158312 3.488555 2.455974 2.522463 + H ( 9) 2.164064 1.088421 2.166922 2.731007 2.512074 3.066948 + H ( 10) 2.731007 2.166922 1.088421 2.164064 3.728581 2.518040 + H ( 11) 3.488555 2.158312 1.088564 2.151896 4.296724 3.715947 + H ( 12) 3.018270 2.880280 2.183087 1.085478 3.999793 3.354115 + H ( 13) 4.235361 3.516880 2.172970 1.086010 5.246906 4.454054 + H ( 14) 3.651086 2.810580 2.176416 1.085950 4.454054 4.281838 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061421 + H ( 9) 2.503550 1.750638 + H ( 10) 3.088849 2.569042 3.055182 + H ( 11) 3.898300 2.369358 2.569042 1.750638 + H ( 12) 2.462689 3.898300 3.088849 2.503550 3.061421 + H ( 13) 3.999793 4.296724 3.728581 2.512074 2.455974 1.757540 + H ( 14) 3.354115 3.715947 2.518040 3.066948 2.522463 1.759211 + H ( 13) + H ( 14) 1.759499 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413885622 1.82e-01 + 2 -155.4403911960 1.09e-02 + 3 -155.4635400542 2.83e-03 + 4 -155.4650226689 3.43e-04 + 5 -155.4650433816 1.79e-05 + 6 -155.4650434501 2.44e-06 + 7 -155.4650434511 3.71e-07 + 8 -155.4650434511 5.34e-08 + 9 -155.4650434511 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4650434511 + Total energy in the final basis set = -155.4650434511 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0382 -11.0313 -11.0313 -1.0272 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5901 -0.5478 -0.5096 -0.4939 -0.4750 -0.4333 -0.4223 + -0.4173 + -- Virtual -- + 0.6081 0.6169 0.6402 0.6856 0.6903 0.7099 0.7378 0.7557 + 0.7879 0.7925 0.7966 0.8172 0.8229 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178795 + 2 C -0.094849 + 3 C -0.094849 + 4 C -0.178795 + 5 H 0.057462 + 6 H 0.056176 + 7 H 0.056605 + 8 H 0.051822 + 9 H 0.051580 + 10 H 0.051580 + 11 H 0.051822 + 12 H 0.056605 + 13 H 0.057462 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0367 + Tot 0.0367 + Quadrupole Moments (Debye-Ang) + XX -26.9538 XY -0.1823 YY -26.7096 + XZ 0.0000 YZ -0.0000 ZZ -26.8622 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6480 XYZ 0.5025 + YYZ -0.8814 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4936 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.7601 XXXY -49.7089 XXYY -65.9252 + XYYY -51.9767 YYYY -107.3636 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.3082 XYZZ -16.9379 YYZZ -37.9911 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9961 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000108 -0.0001664 0.0001664 0.0000108 -0.0000014 -0.0001288 + 2 0.0010162 -0.0015261 0.0015261 -0.0010162 0.0001321 -0.0000104 + 3 0.0007672 -0.0005521 -0.0005521 0.0007673 0.0000985 -0.0001295 + 7 8 9 10 11 12 + 1 0.0001310 0.0001905 -0.0002272 0.0002272 -0.0001905 -0.0001310 + 2 -0.0001412 -0.0001847 -0.0000757 0.0000757 0.0001847 0.0001412 + 3 0.0000334 -0.0000176 -0.0001999 -0.0001999 -0.0000176 0.0000334 + 13 14 + 1 0.0000014 0.0001288 + 2 -0.0001321 0.0000104 + 3 0.0000985 -0.0001295 + Max gradient component = 1.526E-03 + RMS gradient = 4.655E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4129853751 0.8195520692 -0.4861849452 + 2 C 0.7735324114 -0.0227415801 0.6355671280 + 3 C -0.7735262703 0.0227703974 0.6355669407 + 4 C -1.4129796164 -0.8195454871 -0.4861682183 + 5 H 2.4951894350 0.8102812754 -0.3958240967 + 6 H 1.0765673929 1.8505558996 -0.4301305179 + 7 H 1.1535918827 0.4306230458 -1.4658338106 + 8 H 1.1327693868 0.3468748982 1.5943702710 + 9 H 1.1036307700 -1.0561780621 0.5477923172 + 10 H -1.1036246588 1.0562051393 0.5477717576 + 11 H -1.1327629188 -0.3468270753 1.5943775325 + 12 H -1.1535864581 -0.4306358825 -1.4658248813 + 13 H -2.4951836456 -0.8102729021 -0.3958071846 + 14 H -1.0765616152 -1.8505482062 -0.4300934690 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465043451 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013506 0.020577 0.078734 0.083354 0.084537 0.107328 + 0.144581 0.160196 0.170187 0.219074 0.253542 0.285875 + 0.341737 0.350301 0.352038 0.352947 0.358194 0.481729 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001453 + Step Taken. Stepsize is 0.030549 + + Maximum Tolerance Cnvgd? + Gradient 0.000397 0.000300 NO + Displacement 0.023490 0.001200 NO + Energy change -0.000009 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.031495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.80501571 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541528 + C ( 3) 2.582738 1.547365 + C ( 4) 3.265813 2.582738 1.541528 + H ( 5) 1.085944 2.171997 3.515872 4.231804 + H ( 6) 1.085971 2.176924 2.813630 3.655514 1.759578 + H ( 7) 1.085507 2.183075 2.876835 3.014280 1.757523 1.759243 + H ( 8) 2.150882 1.088516 2.158337 3.488362 2.456384 2.519256 + H ( 9) 2.164906 1.088578 2.166526 2.730458 2.509353 3.068080 + H ( 10) 2.730458 2.166526 1.088578 2.164906 3.729287 2.521603 + H ( 11) 3.488362 2.158337 1.088516 2.150882 4.296545 3.718624 + H ( 12) 3.014280 2.876835 2.183075 1.085507 3.992202 3.358548 + H ( 13) 4.231804 3.515872 2.171997 1.085944 5.242055 4.455014 + H ( 14) 3.655514 2.813630 2.176924 1.085971 4.455014 4.290039 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060929 + H ( 9) 2.506969 1.750799 + H ( 10) 3.084253 2.568040 3.055038 + H ( 11) 3.895597 2.370760 2.568040 1.750799 + H ( 12) 2.454188 3.895597 3.084253 2.506969 3.060929 + H ( 13) 3.992202 4.296545 3.729287 2.509353 2.456384 1.757523 + H ( 14) 3.358548 3.718624 2.521603 3.068080 2.519256 1.759243 + H ( 13) + H ( 14) 1.759578 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000041 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421044386 1.82e-01 + 2 -155.4404058408 1.09e-02 + 3 -155.4635524875 2.83e-03 + 4 -155.4650346656 3.43e-04 + 5 -155.4650553759 1.79e-05 + 6 -155.4650554443 2.43e-06 + 7 -155.4650554453 3.70e-07 + 8 -155.4650554453 5.30e-08 + 9 -155.4650554453 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4650554453 + Total energy in the final basis set = -155.4650554453 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0273 -0.9391 -0.8378 -0.7493 + -0.5914 -0.5902 -0.5479 -0.5094 -0.4939 -0.4751 -0.4334 -0.4222 + -0.4173 + -- Virtual -- + 0.6084 0.6169 0.6406 0.6854 0.6903 0.7098 0.7374 0.7557 + 0.7883 0.7926 0.7965 0.8173 0.8231 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178790 + 2 C -0.094833 + 3 C -0.094833 + 4 C -0.178790 + 5 H 0.057453 + 6 H 0.056204 + 7 H 0.056583 + 8 H 0.051813 + 9 H 0.051570 + 10 H 0.051570 + 11 H 0.051813 + 12 H 0.056583 + 13 H 0.057453 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0370 + Tot 0.0370 + Quadrupole Moments (Debye-Ang) + XX -26.9561 XY -0.1824 YY -26.7055 + XZ 0.0000 YZ -0.0000 ZZ -26.8652 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6485 XYZ 0.5012 + YYZ -0.8704 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4980 + Hexadecapole Moments (Debye-Ang^3) + XXXX -268.4623 XXXY -49.8142 XXYY -65.9067 + XYYY -51.9895 YYYY -107.4794 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2657 XYZZ -16.9458 YYZZ -38.0166 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001676 -0.0002561 0.0002561 0.0001676 -0.0000774 -0.0000669 + 2 0.0012438 -0.0015546 0.0015546 -0.0012438 0.0000227 0.0000533 + 3 0.0009280 -0.0006816 -0.0006816 0.0009280 0.0001740 -0.0002056 + 7 8 9 10 11 12 + 1 0.0000871 0.0002395 -0.0002735 0.0002735 -0.0002395 -0.0000871 + 2 -0.0001610 -0.0000881 -0.0002639 0.0002639 0.0000881 0.0001610 + 3 0.0000127 -0.0001352 -0.0000924 -0.0000924 -0.0001352 0.0000127 + 13 14 + 1 0.0000774 0.0000669 + 2 -0.0000227 -0.0000533 + 3 0.0001741 -0.0002056 + Max gradient component = 1.555E-03 + RMS gradient = 5.228E-04 + Gradient time: CPU 1.69 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4117125178 0.8206494880 -0.4862668571 + 2 C 0.7733672420 -0.0221733659 0.6355501304 + 3 C -0.7733611009 0.0222021829 0.6355499543 + 4 C -1.4117067592 -0.8206429075 -0.4862501088 + 5 H 2.4940746847 0.8058528211 -0.3993941329 + 6 H 1.0803409350 1.8531037328 -0.4265715845 + 7 H 1.1472633404 0.4353705175 -1.4660381274 + 8 H 1.1328833095 0.3488909709 1.5936351830 + 9 H 1.1039909182 -1.0556970098 0.5488416654 + 10 H -1.1039848066 1.0557241079 0.5488211155 + 11 H -1.1328768417 -0.3488431625 1.5936424845 + 12 H -1.1472579158 -0.4353833583 -1.4660291061 + 13 H -2.4940688965 -0.8058445185 -0.3993773090 + 14 H -1.0803351561 -1.8530959689 -0.4265344838 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465055445 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003823 0.019755 0.078675 0.083608 0.085104 0.107780 + 0.145128 0.160282 0.172546 0.233720 0.253277 0.287145 + 0.341468 0.350415 0.352328 0.353166 0.358420 0.559493 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00003628 + Step Taken. Stepsize is 0.093129 + + Maximum Tolerance Cnvgd? + Gradient 0.000571 0.000300 NO + Displacement 0.067492 0.001200 NO + Energy change -0.000012 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.095431 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.81931201 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541395 + C ( 3) 2.582256 1.546859 + C ( 4) 3.265337 2.582256 1.541395 + H ( 5) 1.085937 2.171271 3.515416 4.224663 + H ( 6) 1.085987 2.177018 2.822704 3.670290 1.759672 + H ( 7) 1.085496 2.183253 2.867529 3.005310 1.757426 1.759328 + H ( 8) 2.149605 1.088520 2.157869 3.488122 2.462065 2.509612 + H ( 9) 2.165843 1.088651 2.166097 2.730653 2.501667 3.068954 + H ( 10) 2.730653 2.166097 1.088651 2.165843 3.734041 2.533096 + H ( 11) 3.488122 2.157869 1.088520 2.149605 4.297429 3.724984 + H ( 12) 3.005310 2.867529 2.183253 1.085496 3.972384 3.374430 + H ( 13) 4.224663 3.515416 2.171271 1.085937 5.231559 4.460591 + H ( 14) 3.670290 2.822704 2.177018 1.085987 4.460591 4.314788 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060717 + H ( 9) 2.516159 1.751001 + H ( 10) 3.070630 2.566084 3.054941 + H ( 11) 3.888251 2.371439 2.566084 1.751001 + H ( 12) 2.432133 3.888251 3.070630 2.516159 3.060717 + H ( 13) 3.972384 4.297429 3.734041 2.501667 2.462065 1.757426 + H ( 14) 3.374430 3.724984 2.533096 3.068954 2.509612 1.759328 + H ( 13) + H ( 14) 1.759672 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430888653 1.82e-01 + 2 -155.4404310362 1.09e-02 + 3 -155.4635774522 2.83e-03 + 4 -155.4650590833 3.43e-04 + 5 -155.4650797893 1.79e-05 + 6 -155.4650798578 2.44e-06 + 7 -155.4650798588 3.69e-07 + 8 -155.4650798589 5.27e-08 + 9 -155.4650798589 6.74e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4650798589 + Total energy in the final basis set = -155.4650798589 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0312 -11.0312 -1.0274 -0.9391 -0.8379 -0.7492 + -0.5915 -0.5904 -0.5481 -0.5091 -0.4939 -0.4754 -0.4334 -0.4220 + -0.4174 + -- Virtual -- + 0.6090 0.6169 0.6411 0.6853 0.6901 0.7096 0.7362 0.7555 + 0.7897 0.7928 0.7960 0.8174 0.8237 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178773 + 2 C -0.094832 + 3 C -0.094832 + 4 C -0.178773 + 5 H 0.057441 + 6 H 0.056224 + 7 H 0.056561 + 8 H 0.051810 + 9 H 0.051569 + 10 H 0.051569 + 11 H 0.051810 + 12 H 0.056561 + 13 H 0.057441 + 14 H 0.056224 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0378 + Tot 0.0378 + Quadrupole Moments (Debye-Ang) + XX -26.9581 XY -0.1829 YY -26.7022 + XZ 0.0000 YZ -0.0000 ZZ -26.8676 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6687 XYZ 0.4952 + YYZ -0.8342 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4963 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9148 XXXY -50.1682 XXYY -65.9119 + XYYY -52.1032 YYYY -107.8664 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.1987 XYZZ -16.9926 YYZZ -38.0995 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -105.0084 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003292 -0.0004802 0.0004802 0.0003292 -0.0000951 0.0000274 + 2 0.0014125 -0.0016460 0.0016460 -0.0014125 -0.0001095 0.0001149 + 3 0.0010437 -0.0008734 -0.0008734 0.0010437 0.0001799 -0.0002013 + 7 8 9 10 11 12 + 1 0.0000225 0.0002240 -0.0002942 0.0002942 -0.0002240 -0.0000225 + 2 -0.0001493 0.0000997 -0.0003633 0.0003633 -0.0000998 0.0001493 + 3 0.0000027 -0.0002155 0.0000640 0.0000640 -0.0002155 0.0000027 + 13 14 + 1 0.0000951 -0.0000274 + 2 0.0001095 -0.0001149 + 3 0.0001799 -0.0002013 + Max gradient component = 1.646E-03 + RMS gradient = 5.918E-04 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4095123947 0.8239511864 -0.4864145112 + 2 C 0.7731657549 -0.0203067428 0.6352762511 + 3 C -0.7731596139 0.0203355544 0.6352761120 + 4 C -1.4095066362 -0.8239446089 -0.4863976982 + 5 H 2.4924435176 0.7937563623 -0.4115304685 + 6 H 1.0927401453 1.8601854920 -0.4140226893 + 7 H 1.1293835844 0.4509004195 -1.4665480074 + 8 H 1.1318010797 0.3535274150 1.5926185737 + 9 H 1.1062388313 -1.0532712175 0.5503769045 + 10 H -1.1062327193 1.0532983460 0.5503564034 + 11 H -1.1317946123 -0.3534796269 1.5926259667 + 12 H -1.1293781600 -0.4509132704 -1.4665386844 + 13 H -2.4924377335 -0.7937483004 -0.4115138849 + 14 H -1.0927343622 -1.8601774794 -0.4139854440 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465079859 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002551 0.020203 0.078687 0.083641 0.085102 0.107745 + 0.144925 0.160283 0.172555 0.230446 0.253145 0.286985 + 0.341961 0.350436 0.352313 0.353182 0.358195 0.549216 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001638 + Step Taken. Stepsize is 0.062942 + + Maximum Tolerance Cnvgd? + Gradient 0.000878 0.000300 NO + Displacement 0.042013 0.001200 NO + Energy change -0.000024 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.064557 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.79868791 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541445 + C ( 3) 2.583213 1.547445 + C ( 4) 3.266908 2.583213 1.541445 + H ( 5) 1.085942 2.171707 3.516759 4.222074 + H ( 6) 1.085966 2.176479 2.829178 3.681221 1.759569 + H ( 7) 1.085463 2.183594 2.862344 3.001451 1.757439 1.759207 + H ( 8) 2.149956 1.088536 2.157722 3.488421 2.468144 2.503810 + H ( 9) 2.165433 1.088592 2.167103 2.732526 2.496309 3.068161 + H ( 10) 2.732526 2.167103 1.088592 2.165433 3.739196 2.542063 + H ( 11) 3.488421 2.157722 1.088536 2.149956 4.298879 3.728572 + H ( 12) 3.001451 2.862344 2.183594 1.085463 3.961187 3.386721 + H ( 13) 4.222074 3.516759 2.171707 1.085942 5.226859 4.466036 + H ( 14) 3.681221 2.829178 2.176479 1.085966 4.466036 4.331528 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061449 + H ( 9) 2.521634 1.750831 + H ( 10) 3.062190 2.566435 3.056051 + H ( 11) 3.884156 2.370187 2.566435 1.750831 + H ( 12) 2.420068 3.884156 3.062190 2.521634 3.061449 + H ( 13) 3.961187 4.298879 3.739196 2.496309 2.468144 1.757439 + H ( 14) 3.386721 3.728572 2.542063 3.068161 2.503810 1.759207 + H ( 13) + H ( 14) 1.759569 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3422856958 1.82e-01 + 2 -155.4404370439 1.09e-02 + 3 -155.4635877002 2.83e-03 + 4 -155.4650697505 3.43e-04 + 5 -155.4650904416 1.79e-05 + 6 -155.4650905104 2.45e-06 + 7 -155.4650905114 3.71e-07 + 8 -155.4650905115 5.32e-08 + 9 -155.4650905115 6.79e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4650905115 + Total energy in the final basis set = -155.4650905115 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0273 -0.9391 -0.8379 -0.7492 + -0.5914 -0.5904 -0.5482 -0.5090 -0.4941 -0.4753 -0.4332 -0.4221 + -0.4174 + -- Virtual -- + 0.6091 0.6171 0.6409 0.6854 0.6897 0.7095 0.7355 0.7551 + 0.7903 0.7929 0.7957 0.8172 0.8242 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178792 + 2 C -0.094830 + 3 C -0.094830 + 4 C -0.178792 + 5 H 0.057459 + 6 H 0.056204 + 7 H 0.056579 + 8 H 0.051820 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051820 + 12 H 0.056579 + 13 H 0.057459 + 14 H 0.056204 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9551 XY -0.1845 YY -26.7060 + XZ 0.0000 YZ -0.0000 ZZ -26.8648 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6891 XYZ 0.4895 + YYZ -0.8114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4884 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.8286 XXXY -50.4341 XXYY -65.9625 + XYYY -52.2256 YYYY -108.1532 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2015 XYZZ -17.0385 YYZZ -38.1595 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9845 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001867 -0.0002088 0.0002088 0.0001867 -0.0000816 0.0000439 + 2 0.0012021 -0.0016437 0.0016437 -0.0012021 -0.0000952 0.0000776 + 3 0.0008996 -0.0008032 -0.0008032 0.0008996 0.0001040 -0.0001099 + 7 8 9 10 11 12 + 1 -0.0000105 0.0001073 -0.0001257 0.0001257 -0.0001073 0.0000105 + 2 -0.0000718 0.0000929 -0.0002369 0.0002369 -0.0000929 0.0000718 + 3 -0.0000087 -0.0001533 0.0000715 0.0000715 -0.0001533 -0.0000087 + 13 14 + 1 0.0000816 -0.0000439 + 2 0.0000952 -0.0000776 + 3 0.0001040 -0.0001099 + Max gradient component = 1.644E-03 + RMS gradient = 5.279E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4091112538 0.8261908159 -0.4864597218 + 2 C 0.7734920635 -0.0189829930 0.6350220563 + 3 C -0.7734859226 0.0190117996 0.6350219434 + 4 C -1.4091054953 -0.8261842393 -0.4864428646 + 5 H 2.4922952998 0.7864474502 -0.4201132153 + 6 H 1.1017889956 1.8645688067 -0.4049359181 + 7 H 1.1183259620 0.4620926598 -1.4668199091 + 8 H 1.1305492139 0.3554286709 1.5927464361 + 9 H 1.1090782710 -1.0510877490 0.5503161672 + 10 H -1.1090721590 1.0511148763 0.5502957104 + 11 H -1.1305427465 -0.3553808802 1.5927538664 + 12 H -1.1183205377 -0.4621055161 -1.4668103680 + 13 H -2.4922895187 -0.7864395584 -0.4200967766 + 14 H -1.1017832093 -1.8645606139 -0.4048985828 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465090511 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002507 0.020219 0.078362 0.083265 0.083955 0.107457 + 0.141030 0.160281 0.172715 0.211533 0.251313 0.286215 + 0.341842 0.350511 0.352087 0.353280 0.357283 0.455118 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000420 + Step Taken. Stepsize is 0.019362 + + Maximum Tolerance Cnvgd? + Gradient 0.000491 0.000300 NO + Displacement 0.013926 0.001200 NO + Energy change -0.000011 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.020258 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.78012107 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.584073 1.547829 + C ( 4) 3.268434 2.584073 1.541553 + H ( 5) 1.086007 2.172579 3.518086 4.222708 + H ( 6) 1.085937 2.175859 2.831055 3.684943 1.759489 + H ( 7) 1.085422 2.183810 2.861298 3.001512 1.757467 1.759084 + H ( 8) 2.150802 1.088598 2.157502 3.488645 2.471448 2.502383 + H ( 9) 2.164735 1.088439 2.167653 2.733717 2.494904 3.067076 + H ( 10) 2.733717 2.167653 1.088439 2.164735 3.741603 2.544921 + H ( 11) 3.488645 2.157502 1.088598 2.150802 4.299803 3.728980 + H ( 12) 3.001512 2.861298 2.183810 1.085422 3.959240 3.391241 + H ( 13) 4.222708 3.518086 2.172579 1.086007 5.227099 4.468642 + H ( 14) 3.684943 2.831055 2.175859 1.085937 4.468642 4.336445 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062235 + H ( 9) 2.522833 1.750618 + H ( 10) 3.059845 2.567004 3.056473 + H ( 11) 3.883354 2.368475 2.567004 1.750618 + H ( 12) 2.417914 3.883354 3.059845 2.522833 3.062235 + H ( 13) 3.959240 4.299803 3.741603 2.494904 2.471448 1.757467 + H ( 14) 3.391241 3.728980 2.544921 3.067076 2.502383 1.759084 + H ( 13) + H ( 14) 1.759489 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3415879715 1.82e-01 + 2 -155.4404350039 1.09e-02 + 3 -155.4635896495 2.83e-03 + 4 -155.4650721301 3.43e-04 + 5 -155.4650928218 1.79e-05 + 6 -155.4650928908 2.45e-06 + 7 -155.4650928918 3.73e-07 + 8 -155.4650928919 5.37e-08 + 9 -155.4650928919 6.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.38s wall 0.00s + SCF energy in the final basis set = -155.4650928919 + Total energy in the final basis set = -155.4650928919 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5913 -0.5903 -0.5482 -0.5090 -0.4942 -0.4752 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6407 0.6855 0.6895 0.7096 0.7353 0.7550 + 0.7904 0.7929 0.7956 0.8171 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178798 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178798 + 5 H 0.057473 + 6 H 0.056176 + 7 H 0.056602 + 8 H 0.051828 + 9 H 0.051563 + 10 H 0.051563 + 11 H 0.051828 + 12 H 0.056602 + 13 H 0.057473 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9525 XY -0.1851 YY -26.7106 + XZ 0.0000 YZ -0.0000 ZZ -26.8610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7007 XYZ 0.4864 + YYZ -0.8046 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4804 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9326 XXXY -50.5271 XXYY -66.0025 + XYYY -52.2921 YYYY -108.2530 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2256 XYZZ -17.0607 YYZZ -38.1797 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9591 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000315 -0.0001062 0.0001062 0.0000315 -0.0000056 0.0000154 + 2 0.0009527 -0.0016116 0.0016116 -0.0009527 -0.0000225 0.0000123 + 3 0.0007117 -0.0007065 -0.0007065 0.0007117 0.0000131 -0.0000166 + 7 8 9 10 11 12 + 1 -0.0000010 0.0000156 -0.0000340 0.0000340 -0.0000156 0.0000010 + 2 -0.0000089 0.0000330 -0.0000360 0.0000360 -0.0000330 0.0000089 + 3 0.0000005 -0.0000231 0.0000209 0.0000209 -0.0000231 0.0000005 + 13 14 + 1 0.0000056 -0.0000154 + 2 0.0000225 -0.0000123 + 3 0.0000131 -0.0000166 + Max gradient component = 1.612E-03 + RMS gradient = 4.644E-04 + Gradient time: CPU 1.65 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4096026714 0.8268611925 -0.4864415872 + 2 C 0.7736952678 -0.0185311863 0.6348610807 + 3 C -0.7736891270 0.0185599897 0.6348609769 + 4 C -1.4095969128 -0.8268546155 -0.4864247165 + 5 H 2.4929355121 0.7848143359 -0.4229421857 + 6 H 1.1047410867 1.8656789831 -0.4017306130 + 7 H 1.1156118382 0.4658184089 -1.4669302337 + 8 H 1.1296921082 0.3553012795 1.5932772646 + 9 H 1.1103029146 -1.0501010414 0.5496621179 + 10 H -1.1102968028 1.0501281557 0.5496416810 + 11 H -1.1296856406 -0.3552534783 1.5932846921 + 12 H -1.1156064139 -0.4658312674 -1.4669206197 + 13 H -2.4929297320 -0.7848065002 -0.4229257792 + 14 H -1.1047352994 -1.8656707268 -0.4016932547 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465092892 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002767 0.019744 0.077344 0.081879 0.083827 0.107477 + 0.135777 0.160255 0.172674 0.198681 0.250534 0.286904 + 0.340438 0.350661 0.351895 0.353382 0.356973 0.419553 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000022 + Step Taken. Stepsize is 0.002870 + + Maximum Tolerance Cnvgd? + Gradient 0.000128 0.000300 YES + Displacement 0.002408 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.003011 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.77555958 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.00E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662605 1.82e-01 + 2 -155.4404342576 1.09e-02 + 3 -155.4635896442 2.83e-03 + 4 -155.4650722488 3.43e-04 + 5 -155.4650929393 1.80e-05 + 6 -155.4650930083 2.45e-06 + 7 -155.4650930093 3.73e-07 + 8 -155.4650930094 5.38e-08 + 9 -155.4650930094 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.33s wall 0.00s + SCF energy in the final basis set = -155.4650930094 + Total energy in the final basis set = -155.4650930094 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.36 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093009 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 75.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002605 0.019361 0.076604 0.081435 0.083823 0.106995 + 0.138021 0.160780 0.172430 0.193199 0.254782 0.288625 + 0.347136 0.351580 0.352513 0.355661 0.356453 0.417857 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.001167 + + Maximum Tolerance Cnvgd? + Gradient 0.000018 0.000300 YES + Displacement 0.000874 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Final energy is -155.465093009360 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088429 +H 1 1.088595 2 107.047132 +C 1 1.541551 2 109.570074 3 117.477133 0 +H 4 1.085422 1 111.278659 2 61.107484 0 +H 4 1.085939 1 110.603326 2 -178.574602 0 +H 4 1.086003 1 110.359903 2 -58.864667 0 +C 1 1.548007 2 109.391882 3 -117.464010 0 +H 8 1.088429 1 109.391882 2 -170.453809 0 +H 8 1.088595 1 108.576939 2 73.047662 0 +C 8 1.541551 1 113.535349 2 -47.726907 0 +H 11 1.085422 8 111.278659 1 -61.521147 0 +H 11 1.085939 8 110.603326 1 58.796767 0 +H 11 1.086003 8 110.359903 1 178.506702 0 +$end + +PES scan, value: 75.0000 energy: -155.4650930094 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541551 + C ( 3) 2.584280 1.548007 + C ( 4) 3.268724 2.584280 1.541551 + H ( 5) 1.086003 2.172716 3.518373 4.223260 + H ( 6) 1.085939 2.175732 2.830828 3.684668 1.759471 + H ( 7) 1.085422 2.183797 2.861665 3.002003 1.757498 1.759066 + H ( 8) 2.151009 1.088595 2.157561 3.488708 2.471609 2.502733 + H ( 9) 2.164508 1.088429 2.167918 2.734017 2.495017 3.066827 + H ( 10) 2.734017 2.167918 1.088429 2.164508 3.741843 2.544780 + H ( 11) 3.488708 2.157561 1.088595 2.151009 4.299922 3.728644 + H ( 12) 3.002003 2.861665 2.183797 1.085422 3.960080 3.390978 + H ( 13) 4.223260 3.518373 2.172716 1.086003 5.227794 4.468726 + H ( 14) 3.684668 2.830828 2.175732 1.085939 4.468726 4.335777 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062369 + H ( 9) 2.522410 1.750548 + H ( 10) 3.060318 2.567387 3.056725 + H ( 11) 3.883633 2.368204 2.567387 1.750548 + H ( 12) 2.418720 3.883633 3.060318 2.522410 3.062369 + H ( 13) 3.960080 4.299922 3.741843 2.495017 2.471609 1.757498 + H ( 14) 3.390978 3.728644 2.544780 3.066827 2.502733 1.759066 + H ( 13) + H ( 14) 1.759471 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = -0.0000000040 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3413662645 1.82e-01 + 2 -155.4404342616 1.09e-02 + 3 -155.4635896481 2.83e-03 + 4 -155.4650722528 3.43e-04 + 5 -155.4650929432 1.80e-05 + 6 -155.4650930122 2.45e-06 + 7 -155.4650930133 3.73e-07 + 8 -155.4650930133 5.38e-08 + 9 -155.4650930133 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 1.00s + SCF energy in the final basis set = -155.4650930133 + Total energy in the final basis set = -155.4650930133 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0386 -11.0383 -11.0313 -11.0313 -1.0272 -0.9391 -0.8379 -0.7492 + -0.5912 -0.5903 -0.5482 -0.5090 -0.4942 -0.4751 -0.4331 -0.4223 + -0.4174 + -- Virtual -- + 0.6089 0.6173 0.6406 0.6856 0.6894 0.7097 0.7354 0.7549 + 0.7904 0.7929 0.7956 0.8170 0.8244 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178802 + 2 C -0.094844 + 3 C -0.094844 + 4 C -0.178802 + 5 H 0.057479 + 6 H 0.056169 + 7 H 0.056607 + 8 H 0.051830 + 9 H 0.051560 + 10 H 0.051560 + 11 H 0.051830 + 12 H 0.056607 + 13 H 0.057479 + 14 H 0.056169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0382 + Tot 0.0382 + Quadrupole Moments (Debye-Ang) + XX -26.9516 XY -0.1854 YY -26.7118 + XZ 0.0000 YZ -0.0000 ZZ -26.8604 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.7008 XYZ 0.4862 + YYZ -0.8058 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.4793 + Hexadecapole Moments (Debye-Ang^3) + XXXX -267.9892 XXXY -50.5207 XXYY -66.0102 + XYYY -52.2955 YYYY -108.2438 XXXZ 0.0005 + XXYZ 0.0000 XYYZ 0.0002 YYYZ -0.0001 + XXZZ -65.2352 XYZZ -17.0614 YYZZ -38.1778 + XZZZ 0.0005 YZZZ 0.0001 ZZZZ -104.9533 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000207 -0.0000222 0.0000222 -0.0000207 -0.0000053 0.0000009 + 2 0.0008824 -0.0015823 0.0015822 -0.0008823 -0.0000029 0.0000035 + 3 0.0006849 -0.0006798 -0.0006798 0.0006849 0.0000026 -0.0000002 + 7 8 9 10 11 12 + 1 -0.0000032 -0.0000001 0.0000051 -0.0000051 0.0000001 0.0000032 + 2 -0.0000020 0.0000019 -0.0000072 0.0000072 -0.0000019 0.0000020 + 3 -0.0000015 -0.0000071 0.0000010 0.0000010 -0.0000071 -0.0000015 + 13 14 + 1 0.0000053 -0.0000009 + 2 0.0000029 -0.0000035 + 3 0.0000026 -0.0000002 + Max gradient component = 1.582E-03 + RMS gradient = 4.480E-04 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4098289617 0.8267612859 -0.4864220703 + 2 C 0.7737833927 -0.0185707609 0.6348451257 + 3 C -0.7737772518 0.0185995640 0.6348450212 + 4 C -1.4098232032 -0.8267547086 -0.4864052015 + 5 H 2.4931627889 0.7852498067 -0.4226527662 + 6 H 1.1044681139 1.8654524679 -0.4019362976 + 7 H 1.1161976601 0.4654614155 -1.4669241702 + 8 H 1.1296571560 0.3549593922 1.5934208642 + 9 H 1.1105006001 -1.0500757966 0.5494251638 + 10 H -1.1104944884 1.0501029062 0.5494047275 + 11 H -1.1296506883 -0.3549115881 1.5934282849 + 12 H -1.1161922358 -0.4654742739 -1.4669145631 + 13 H -2.4931570086 -0.7852419652 -0.4226363510 + 14 H -1.1044623266 -1.8654442157 -0.4018989439 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465093013 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 75.000 90.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053500 0.078272 0.082934 + 0.082934 0.083613 0.083613 0.104532 0.121703 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219783 + 0.219783 0.278213 0.283820 0.283820 0.349755 0.349755 + 0.349948 0.349948 0.352787 0.352787 0.352862 0.352862 + 0.353471 0.353471 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03535999 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03105330 + Step Taken. Stepsize is 0.253349 + + Maximum Tolerance Cnvgd? + Gradient 0.261799 0.000300 NO + Displacement 0.253349 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876601 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.32512463 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582377 1.547985 + C ( 4) 3.414283 2.582377 1.541569 + H ( 5) 1.086010 2.172760 3.516104 4.345968 + H ( 6) 1.085934 2.175729 2.808254 3.846828 1.759470 + H ( 7) 1.085418 2.183821 2.880056 3.223523 1.757490 1.759056 + H ( 8) 2.072929 1.088603 2.157549 3.470023 2.388416 2.404932 + H ( 9) 2.236202 1.088417 2.163012 2.678185 2.572789 3.116252 + H ( 10) 2.678185 2.163012 1.088417 2.236202 3.691060 2.469771 + H ( 11) 3.470023 2.157549 1.088603 2.072929 4.280047 3.663189 + H ( 12) 3.223523 2.880056 2.183821 1.085418 4.155381 3.681432 + H ( 13) 4.345968 3.516104 2.172760 1.086010 5.333136 4.606811 + H ( 14) 3.846828 2.808254 2.175729 1.085934 4.606811 4.489971 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.004287 + H ( 9) 2.616293 1.752775 + H ( 10) 3.000373 2.560856 3.049893 + H ( 11) 3.904758 2.369271 2.560856 1.752775 + H ( 12) 2.702402 3.904758 3.000373 2.616293 3.004287 + H ( 13) 4.155381 4.280047 3.691060 2.572789 2.388416 1.757490 + H ( 14) 3.681432 3.663189 2.469771 3.116252 2.404932 1.759056 + H ( 13) + H ( 14) 1.759470 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000005 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3443291956 1.82e-01 + 2 -155.4345104853 1.09e-02 + 3 -155.4576707208 2.83e-03 + 4 -155.4591574605 3.40e-04 + 5 -155.4591778614 1.81e-05 + 6 -155.4591779312 2.64e-06 + 7 -155.4591779325 4.12e-07 + 8 -155.4591779325 6.48e-08 + 9 -155.4591779325 7.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4591779325 + Total energy in the final basis set = -155.4591779325 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0270 -0.9410 -0.8354 -0.7501 + -0.5932 -0.5895 -0.5469 -0.5132 -0.4823 -0.4819 -0.4446 -0.4167 + -0.4089 + -- Virtual -- + 0.6011 0.6088 0.6525 0.6820 0.6917 0.7040 0.7366 0.7572 + 0.7844 0.7930 0.7948 0.8160 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177579 + 2 C -0.096201 + 3 C -0.096201 + 4 C -0.177579 + 5 H 0.057399 + 6 H 0.057780 + 7 H 0.054424 + 8 H 0.050254 + 9 H 0.053924 + 10 H 0.053924 + 11 H 0.050254 + 12 H 0.054424 + 13 H 0.057399 + 14 H 0.057780 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0752 + Tot 0.0752 + Quadrupole Moments (Debye-Ang) + XX -26.9609 XY -0.0896 YY -26.4835 + XZ 0.0000 YZ -0.0000 ZZ -27.0370 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.1556 XYZ 0.5267 + YYZ -0.1851 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9118 + Hexadecapole Moments (Debye-Ang^3) + XXXX -279.4045 XXXY -55.6340 XXYY -69.8769 + XYYY -57.4718 YYYY -119.0028 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.3001 XYZZ -18.8119 YYZZ -38.1868 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.8227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002577 -0.0004231 0.0004231 0.0002577 -0.0000557 0.0010317 + 2 0.0127968 -0.0184204 0.0184201 -0.0127965 -0.0000096 0.0012780 + 3 0.0134289 -0.0151399 -0.0151403 0.0134291 0.0000897 -0.0016251 + 7 8 9 10 11 12 + 1 -0.0006065 0.0051573 -0.0059217 0.0059217 -0.0051573 0.0006065 + 2 -0.0015119 0.0080796 -0.0037187 0.0037189 -0.0080797 0.0015120 + 3 0.0017934 -0.0064608 0.0079139 0.0079138 -0.0064606 0.0017933 + 13 14 + 1 0.0000557 -0.0010317 + 2 0.0000096 -0.0012780 + 3 0.0000897 -0.0016250 + Max gradient component = 1.842E-02 + RMS gradient = 7.462E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4562295867 0.8909224133 -0.4490311281 + 2 C 0.7718784770 -0.0571933940 0.5555453608 + 3 C -0.7718723632 0.0572206252 0.5555444901 + 4 C -1.4562238155 -0.8909150948 -0.4490129717 + 5 H 2.5362129994 0.8235469120 -0.3567630684 + 6 H 1.1633548444 1.9200504845 -0.2636313706 + 7 H 1.1894271169 0.6410970563 -1.4710568181 + 8 H 1.1460919840 0.2997602271 1.5134617298 + 9 H 1.0496672176 -1.1061818037 0.4712293027 + 10 H -1.0496611326 1.1062073633 0.4712077335 + 11 H -1.1460855435 -0.2997140080 1.5134680620 + 12 H -1.1894216940 -0.6411099965 -1.4710437045 + 13 H -2.5362071967 -0.8235377645 -0.3567458794 + 14 H -1.1633490100 -1.9200394907 -0.2635929146 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459177933 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.516 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.926782 0.045007 0.060342 0.078294 0.078359 0.082994 + 0.083933 0.104538 0.104538 0.147903 0.160000 0.178990 + 0.219783 0.220704 0.278334 0.284171 0.349827 0.349948 + 0.350625 0.352787 0.352787 0.352862 0.352937 0.353471 + 0.353952 1.088889 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00068275 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404733 + Step Taken. Stepsize is 0.169153 + + Maximum Tolerance Cnvgd? + Gradient 0.030070 0.000300 NO + Displacement 0.132107 0.001200 NO + Energy change 0.005915 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.175353 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.24220697 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542988 + C ( 3) 2.582320 1.549182 + C ( 4) 3.417453 2.582320 1.542988 + H ( 5) 1.086059 2.174695 3.516847 4.350908 + H ( 6) 1.085283 2.163954 2.791214 3.839566 1.760653 + H ( 7) 1.086596 2.197429 2.893315 3.243659 1.757112 1.759323 + H ( 8) 2.102544 1.089869 2.142933 3.453877 2.422039 2.421247 + H ( 9) 2.212935 1.086954 2.183515 2.692605 2.545869 3.090262 + H ( 10) 2.692605 2.183515 1.086954 2.212935 3.709048 2.472560 + H ( 11) 3.453877 2.142933 1.089869 2.102544 4.261314 3.621493 + H ( 12) 3.243659 2.893315 2.197429 1.086596 4.175935 3.699549 + H ( 13) 4.350908 3.516847 2.174695 1.086059 5.338955 4.601456 + H ( 14) 3.839566 2.791214 2.163954 1.085283 4.601456 4.471607 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.035864 + H ( 9) 2.605634 1.749459 + H ( 10) 3.007535 2.590127 3.073726 + H ( 11) 3.912887 2.309866 2.590127 1.749459 + H ( 12) 2.736064 3.912887 3.007535 2.605634 3.035864 + H ( 13) 4.175935 4.261314 3.709048 2.545869 2.422039 1.757112 + H ( 14) 3.699549 3.621493 2.472560 3.090262 2.421247 1.759323 + H ( 13) + H ( 14) 1.760653 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000004 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3368720313 1.82e-01 + 2 -155.4368238666 1.09e-02 + 3 -155.4599707409 2.83e-03 + 4 -155.4614587739 3.43e-04 + 5 -155.4614794515 1.80e-05 + 6 -155.4614795203 2.69e-06 + 7 -155.4614795215 3.80e-07 + 8 -155.4614795216 5.61e-08 + 9 -155.4614795216 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4614795216 + Total energy in the final basis set = -155.4614795216 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0313 -11.0313 -1.0265 -0.9402 -0.8353 -0.7509 + -0.5909 -0.5880 -0.5489 -0.5125 -0.4863 -0.4784 -0.4424 -0.4151 + -0.4137 + -- Virtual -- + 0.6084 0.6128 0.6402 0.6837 0.6961 0.6993 0.7380 0.7521 + 0.7809 0.7943 0.7950 0.8221 0.8318 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177642 + 2 C -0.095625 + 3 C -0.095625 + 4 C -0.177642 + 5 H 0.057028 + 6 H 0.057055 + 7 H 0.054916 + 8 H 0.050221 + 9 H 0.054047 + 10 H 0.054047 + 11 H 0.050221 + 12 H 0.054916 + 13 H 0.057028 + 14 H 0.057055 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0757 + Tot 0.0757 + Quadrupole Moments (Debye-Ang) + XX -26.9838 XY -0.1926 YY -26.6050 + XZ 0.0000 YZ -0.0000 ZZ -26.9127 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2518 XYZ 0.4824 + YYZ -0.2114 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7752 + Hexadecapole Moments (Debye-Ang^3) + XXXX -280.4100 XXXY -55.6462 XXYY -70.0884 + XYYY -57.4623 YYYY -119.0741 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -65.4167 XYZZ -18.6782 YYZZ -38.1749 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -93.2734 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002795 -0.0011850 0.0011850 0.0002795 -0.0000671 -0.0003645 + 2 0.0082842 -0.0202017 0.0202014 -0.0082841 -0.0002228 -0.0003106 + 3 0.0074370 -0.0107459 -0.0107463 0.0074372 -0.0000544 0.0000626 + 7 8 9 10 11 12 + 1 0.0006609 0.0011098 -0.0009992 0.0009992 -0.0011098 -0.0006609 + 2 0.0001607 0.0054218 -0.0008836 0.0008837 -0.0054219 -0.0001607 + 3 -0.0004226 -0.0019421 0.0056654 0.0056654 -0.0019420 -0.0004226 + 13 14 + 1 0.0000671 0.0003645 + 2 0.0002228 0.0003106 + 3 -0.0000544 0.0000626 + Max gradient component = 2.020E-02 + RMS gradient = 5.848E-03 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4594010369 0.8887685586 -0.4489291995 + 2 C 0.7721232913 -0.0618030161 0.5535055867 + 3 C -0.7721171782 0.0618302068 0.5535046246 + 4 C -1.4593952656 -0.8887612380 -0.4489110847 + 5 H 2.5392892860 0.8234945819 -0.3535074364 + 6 H 1.1594313943 1.9116913805 -0.2452490358 + 7 H 1.1996724374 0.6574922173 -1.4783677848 + 8 H 1.1236515054 0.2670151123 1.5313199749 + 9 H 1.0730965913 -1.1001775298 0.4409821537 + 10 H -1.0730905165 1.1002024898 0.4409607115 + 11 H -1.1236450588 -0.2669685392 1.5313256503 + 12 H -1.1996670171 -0.6575053024 -1.4783543428 + 13 H -2.5392834822 -0.8234853698 -0.3534902474 + 14 H -1.1594255536 -1.9116800224 -0.2452107468 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461479522 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.998 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913450 0.033206 0.045040 0.078238 0.078294 0.082954 + 0.084187 0.104538 0.104544 0.135433 0.159953 0.160000 + 0.199766 0.219783 0.243285 0.278153 0.287094 0.349846 + 0.351539 0.352786 0.352787 0.352862 0.353042 0.359164 + 1.112557 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000015 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00253284 + Step Taken. Stepsize is 0.262404 + + Maximum Tolerance Cnvgd? + Gradient 0.007246 0.000300 NO + Displacement 0.180071 0.001200 NO + Energy change -0.002302 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.221768 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.13078262 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542277 + C ( 3) 2.590853 1.550799 + C ( 4) 3.434170 2.590853 1.542277 + H ( 5) 1.086205 2.176601 3.525677 4.361817 + H ( 6) 1.085645 2.166513 2.814944 3.871524 1.758998 + H ( 7) 1.086217 2.190246 2.884703 3.247355 1.759861 1.759413 + H ( 8) 2.132554 1.089394 2.143857 3.448938 2.457331 2.462873 + H ( 9) 2.180634 1.086851 2.185738 2.689045 2.511879 3.070370 + H ( 10) 2.689045 2.185738 1.086851 2.180634 3.716022 2.495116 + H ( 11) 3.448938 2.143857 1.089394 2.132554 4.259960 3.613671 + H ( 12) 3.247355 2.884703 2.190246 1.086217 4.169432 3.724854 + H ( 13) 4.361817 3.525677 2.176601 1.086205 5.346858 4.627503 + H ( 14) 3.871524 2.814944 2.166513 1.085645 4.627503 4.512309 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.053631 + H ( 9) 2.558987 1.747230 + H ( 10) 2.964455 2.634559 3.066511 + H ( 11) 3.902764 2.279646 2.634559 1.747230 + H ( 12) 2.728679 3.902764 2.964455 2.558987 3.053631 + H ( 13) 4.169432 4.259960 3.716022 2.511879 2.457331 1.759861 + H ( 14) 3.724854 3.613671 2.495116 3.070370 2.462873 1.759413 + H ( 13) + H ( 14) 1.758998 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000006 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359038335 1.82e-01 + 2 -155.4384951592 1.09e-02 + 3 -155.4616386360 2.83e-03 + 4 -155.4631255970 3.42e-04 + 5 -155.4631462448 1.81e-05 + 6 -155.4631463139 2.79e-06 + 7 -155.4631463153 3.81e-07 + 8 -155.4631463153 5.64e-08 + 9 -155.4631463153 7.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4631463153 + Total energy in the final basis set = -155.4631463153 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0379 -11.0314 -11.0314 -1.0260 -0.9405 -0.8354 -0.7514 + -0.5897 -0.5872 -0.5499 -0.5138 -0.4886 -0.4763 -0.4374 -0.4185 + -0.4157 + -- Virtual -- + 0.6091 0.6133 0.6365 0.6853 0.6983 0.6993 0.7382 0.7522 + 0.7818 0.7946 0.7955 0.8237 0.8289 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177866 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177866 + 5 H 0.057309 + 6 H 0.056414 + 7 H 0.055646 + 8 H 0.050915 + 9 H 0.053215 + 10 H 0.053215 + 11 H 0.050915 + 12 H 0.055646 + 13 H 0.057309 + 14 H 0.056414 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0577 + Tot 0.0577 + Quadrupole Moments (Debye-Ang) + XX -26.9565 XY -0.2200 YY -26.7211 + XZ 0.0000 YZ -0.0000 ZZ -26.8266 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4048 XYZ 0.4823 + YYZ -0.4012 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.7907 + Hexadecapole Moments (Debye-Ang^3) + XXXX -281.4567 XXXY -56.5115 XXYY -70.5407 + XYYY -58.1107 YYYY -120.2640 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -65.5677 XYZZ -18.9856 YYZZ -38.3966 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4223 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013018 -0.0014189 0.0014189 -0.0013018 0.0001887 -0.0003734 + 2 0.0028542 -0.0114121 0.0114120 -0.0028541 0.0004796 -0.0004020 + 3 0.0029499 -0.0060159 -0.0060161 0.0029500 0.0000738 0.0005778 + 7 8 9 10 11 12 + 1 0.0002748 -0.0010405 0.0011639 -0.0011639 0.0010405 -0.0002748 + 2 0.0002737 0.0019069 0.0007576 -0.0007575 -0.0019069 -0.0002737 + 3 -0.0002270 0.0003005 0.0023410 0.0023410 0.0003006 -0.0002270 + 13 14 + 1 -0.0001887 0.0003734 + 2 -0.0004796 0.0004020 + 3 0.0000738 0.0005778 + Max gradient component = 1.141E-02 + RMS gradient = 3.088E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4636829223 0.8977907007 -0.4421071255 + 2 C 0.7735044219 -0.0542118413 0.5558728850 + 3 C -0.7734983080 0.0542390790 0.5558720738 + 4 C -1.4636771487 -0.8977832449 -0.4420888304 + 5 H 2.5439764536 0.8218446251 -0.3582085604 + 6 H 1.1788564529 1.9236839920 -0.2298741589 + 7 H 1.1863261652 0.6738324860 -1.4681592356 + 8 H 1.1176189407 0.2239244965 1.5513646283 + 9 H 1.0864729185 -1.0818639329 0.3908656382 + 10 H -1.0864668609 1.0818878996 0.3908445636 + 11 H -1.1176124873 -0.2238775261 1.5513694476 + 12 H -1.1863207414 -0.6738453688 -1.4681454742 + 13 H -2.5439706514 -0.8218355062 -0.3581914025 + 14 H -1.1788506070 -1.9236723291 -0.2298356256 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463146315 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 89.999 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.875470 0.019927 0.045063 0.078639 0.083102 0.084252 + 0.104538 0.104539 0.145006 0.159998 0.161316 0.219164 + 0.219783 0.243143 0.278701 0.287208 0.349948 0.349963 + 0.352005 0.352787 0.352857 0.352862 0.353100 0.353471 + 0.359368 1.178139 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001462 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087827 + Step Taken. Stepsize is 0.189895 + + Maximum Tolerance Cnvgd? + Gradient 0.006078 0.000300 NO + Displacement 0.108975 0.001200 NO + Energy change -0.001667 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.212083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.31197596 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541411 + C ( 3) 2.582083 1.550126 + C ( 4) 3.416630 2.582083 1.541411 + H ( 5) 1.085902 2.172759 3.517555 4.333774 + H ( 6) 1.085900 2.173071 2.823951 3.877825 1.759428 + H ( 7) 1.086282 2.185413 2.858454 3.211013 1.760124 1.758719 + H ( 8) 2.148265 1.088710 2.156101 3.443914 2.471829 2.492523 + H ( 9) 2.167480 1.088028 2.177978 2.654388 2.494271 3.066832 + H ( 10) 2.654388 2.177978 1.088028 2.167480 3.690788 2.484930 + H ( 11) 3.443914 2.156101 1.088710 2.148265 4.263881 3.609593 + H ( 12) 3.211013 2.858454 2.185413 1.086282 4.113509 3.721202 + H ( 13) 4.333774 3.517555 2.172759 1.085902 5.313592 4.621265 + H ( 14) 3.877825 2.823951 2.173071 1.085900 4.621265 4.534616 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.062073 + H ( 9) 2.534409 1.747821 + H ( 10) 2.895623 2.669413 3.046741 + H ( 11) 3.883378 2.296200 2.669413 1.747821 + H ( 12) 2.672730 3.883378 2.895623 2.534409 3.062073 + H ( 13) 4.113509 4.263881 3.690788 2.494271 2.471829 1.760124 + H ( 14) 3.721202 3.609593 2.484930 3.066832 2.492523 1.758719 + H ( 13) + H ( 14) 1.759428 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3383827304 1.82e-01 + 2 -155.4390458004 1.09e-02 + 3 -155.4621623072 2.83e-03 + 4 -155.4636460197 3.41e-04 + 5 -155.4636665213 1.79e-05 + 6 -155.4636665891 2.70e-06 + 7 -155.4636665904 3.74e-07 + 8 -155.4636665904 5.46e-08 + 9 -155.4636665904 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4636665904 + Total energy in the final basis set = -155.4636665904 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8348 -0.7521 + -0.5920 -0.5853 -0.5498 -0.5134 -0.4893 -0.4761 -0.4349 -0.4213 + -0.4155 + -- Virtual -- + 0.6075 0.6150 0.6368 0.6841 0.6991 0.7002 0.7374 0.7539 + 0.7834 0.7944 0.7948 0.8192 0.8335 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177768 + 2 C -0.095596 + 3 C -0.095596 + 4 C -0.177768 + 5 H 0.057245 + 6 H 0.056254 + 7 H 0.055903 + 8 H 0.051487 + 9 H 0.052474 + 10 H 0.052474 + 11 H 0.051487 + 12 H 0.055903 + 13 H 0.057245 + 14 H 0.056254 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0395 + Tot 0.0395 + Quadrupole Moments (Debye-Ang) + XX -26.9706 XY -0.2244 YY -26.7639 + XZ 0.0000 YZ 0.0000 ZZ -26.7913 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5404 XYZ 0.4867 + YYZ -0.5901 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.9979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.9841 XXXY -56.3662 XXYY -70.1596 + XYYY -57.6120 YYYY -120.9619 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.8863 XYZZ -18.9167 YYZZ -38.6121 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4391 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000407 -0.0008000 0.0008000 -0.0000407 -0.0002016 -0.0001885 + 2 0.0014209 -0.0048497 0.0048497 -0.0014208 0.0000113 -0.0000241 + 3 0.0015293 -0.0026516 -0.0026517 0.0015294 0.0004663 0.0000157 + 7 8 9 10 11 12 + 1 0.0000971 -0.0009208 0.0007978 -0.0007978 0.0009208 -0.0000971 + 2 0.0003068 -0.0001399 0.0000774 -0.0000774 0.0001399 -0.0003068 + 3 -0.0003885 0.0005942 0.0004346 0.0004346 0.0005942 -0.0003885 + 13 14 + 1 0.0002016 0.0001885 + 2 -0.0000113 0.0000241 + 3 0.0004663 0.0000157 + Max gradient component = 4.850E-03 + RMS gradient = 1.348E-03 + Gradient time: CPU 1.32 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4497383951 0.9036664721 -0.4368833880 + 2 C 0.7732304362 -0.0532965019 0.5643696201 + 3 C -0.7732243194 0.0533239080 0.5643688270 + 4 C -1.4497326196 -0.9036589127 -0.4368649812 + 5 H 2.5300514754 0.8108185447 -0.3778437403 + 6 H 1.1848661582 1.9330823033 -0.2147917768 + 7 H 1.1450872374 0.6889446426 -1.4572217473 + 8 H 1.1327277558 0.1872894481 1.5634538411 + 9 H 1.0766488709 -1.0777131629 0.3586713933 + 10 H -1.0766428242 1.0777364914 0.3586503976 + 11 H -1.1327212983 -0.1872422381 1.5634579393 + 12 H -1.1450818098 -0.6889573086 -1.4572077004 + 13 H -2.5300456798 -0.8108098150 -0.3778268056 + 14 H -1.1848603071 -1.9330703414 -0.2147530552 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463666590 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.848963 0.017145 0.045207 0.078483 0.083175 0.084051 + 0.104538 0.104947 0.143163 0.160008 0.164839 0.203701 + 0.245806 0.281658 0.287288 0.350141 0.351997 0.352787 + 0.352923 0.353471 0.354184 0.357855 1.217045 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000641 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00012498 + Step Taken. Stepsize is 0.059378 + + Maximum Tolerance Cnvgd? + Gradient 0.004122 0.000300 NO + Displacement 0.027705 0.001200 NO + Energy change -0.000520 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.080390 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.29750574 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541764 + C ( 3) 2.582713 1.552465 + C ( 4) 3.415612 2.582713 1.541764 + H ( 5) 1.086203 2.176271 3.521147 4.330322 + H ( 6) 1.085780 2.174088 2.829282 3.884060 1.759645 + H ( 7) 1.085947 2.182056 2.848997 3.200227 1.758913 1.759181 + H ( 8) 2.148975 1.088425 2.166312 3.448765 2.476590 2.495410 + H ( 9) 2.164406 1.087823 2.174789 2.643764 2.494232 3.065104 + H ( 10) 2.643764 2.174789 1.087823 2.164406 3.684961 2.482483 + H ( 11) 3.448765 2.166312 1.088425 2.148975 4.276537 3.613791 + H ( 12) 3.200227 2.848997 2.182056 1.085947 4.095434 3.721833 + H ( 13) 4.330322 3.521147 2.176271 1.086203 5.309310 4.625270 + H ( 14) 3.884060 2.829282 2.174088 1.085780 4.625270 4.544800 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059868 + H ( 9) 2.525789 1.748561 + H ( 10) 2.869907 2.682284 3.037256 + H ( 11) 3.877494 2.317070 2.682284 1.748561 + H ( 12) 2.653256 3.877494 2.869907 2.525789 3.059868 + H ( 13) 4.095434 4.276537 3.684961 2.494232 2.476590 1.758913 + H ( 14) 3.721833 3.613791 2.482483 3.065104 2.495410 1.759181 + H ( 13) + H ( 14) 1.759645 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3353921694 1.82e-01 + 2 -155.4390897134 1.09e-02 + 3 -155.4622172231 2.83e-03 + 4 -155.4637021966 3.40e-04 + 5 -155.4637226147 1.80e-05 + 6 -155.4637226826 2.73e-06 + 7 -155.4637226839 3.70e-07 + 8 -155.4637226839 5.22e-08 + 9 -155.4637226839 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637226839 + Total energy in the final basis set = -155.4637226839 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0263 -0.9402 -0.8344 -0.7526 + -0.5927 -0.5851 -0.5494 -0.5134 -0.4888 -0.4760 -0.4341 -0.4219 + -0.4162 + -- Virtual -- + 0.6054 0.6148 0.6380 0.6847 0.6993 0.7001 0.7367 0.7545 + 0.7838 0.7938 0.7939 0.8181 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177769 + 2 C -0.095682 + 3 C -0.095682 + 4 C -0.177769 + 5 H 0.057256 + 6 H 0.056259 + 7 H 0.055885 + 8 H 0.051751 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051751 + 12 H 0.055885 + 13 H 0.057256 + 14 H 0.056259 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0333 + Tot 0.0333 + Quadrupole Moments (Debye-Ang) + XX -26.9512 XY -0.2094 YY -26.7762 + XZ 0.0000 YZ 0.0000 ZZ -26.7979 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6073 XYZ 0.4961 + YYZ -0.6457 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1111 + Hexadecapole Moments (Debye-Ang^3) + XXXX -277.4257 XXXY -56.3988 XXYY -70.1592 + XYYY -57.6202 YYYY -121.3355 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.7293 XYZZ -18.9500 YYZZ -38.6937 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.4882 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003583 0.0001219 -0.0001219 -0.0003583 0.0001433 -0.0001180 + 2 0.0015216 -0.0030396 0.0030396 -0.0015216 0.0002286 -0.0001333 + 3 0.0015777 -0.0015080 -0.0015080 0.0015777 -0.0000568 0.0000619 + 7 8 9 10 11 12 + 1 0.0001372 0.0001085 0.0000807 -0.0000807 -0.0001085 -0.0001372 + 2 -0.0000901 -0.0002108 0.0002882 -0.0002882 0.0002108 0.0000901 + 3 0.0000262 0.0000500 -0.0001509 -0.0001509 0.0000500 0.0000262 + 13 14 + 1 -0.0001433 0.0001180 + 2 -0.0002286 0.0001333 + 3 -0.0000568 0.0000619 + Max gradient component = 3.040E-03 + RMS gradient = 8.937E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4474325165 0.9063972814 -0.4344696347 + 2 C 0.7744554536 -0.0525274808 0.5678277316 + 3 C -0.7744493356 0.0525549554 0.5678269542 + 4 C -1.4474267403 -0.9063896742 -0.4344511745 + 5 H 2.5283568046 0.8090896528 -0.3900873638 + 6 H 1.1895815611 1.9361631228 -0.2064069953 + 7 H 1.1302812794 0.6945522593 -1.4512384075 + 8 H 1.1446343702 0.1789728749 1.5648453863 + 9 H 1.0718060241 -1.0758459186 0.3492834466 + 10 H -1.0717999806 1.0758690610 0.3492624863 + 11 H -1.1446279122 -0.1789256373 1.5648493238 + 12 H -1.1302758498 -0.6945648067 -1.4512242545 + 13 H -2.5283510132 -0.8090811658 -0.3900704640 + 14 H -1.1895757071 -1.9361509947 -0.2063682110 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463722684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017883 0.044491 0.077630 0.083190 0.083809 0.106724 + 0.138317 0.160065 0.172595 0.188798 0.249158 0.286285 + 0.309249 0.350411 0.351918 0.352933 0.356818 0.361575 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001099 + Step Taken. Stepsize is 0.010137 + + Maximum Tolerance Cnvgd? + Gradient 0.000962 0.000300 NO + Displacement 0.006821 0.001200 NO + Energy change -0.000056 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.018828 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35240030 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541605 + C ( 3) 2.580156 1.551026 + C ( 4) 3.411656 2.580156 1.541605 + H ( 5) 1.086068 2.174844 3.517963 4.324835 + H ( 6) 1.085875 2.175021 2.828795 3.882758 1.759845 + H ( 7) 1.085997 2.181902 2.845639 3.194991 1.759054 1.759077 + H ( 8) 2.148609 1.088381 2.165455 3.447130 2.475670 2.495364 + H ( 9) 2.165701 1.088068 2.172969 2.639744 2.493765 3.066870 + H ( 10) 2.639744 2.172969 1.088068 2.165701 3.680944 2.480179 + H ( 11) 3.447130 2.165455 1.088381 2.148609 4.274521 3.613951 + H ( 12) 3.194991 2.845639 2.181902 1.085997 4.088011 3.719864 + H ( 13) 4.324835 3.517963 2.174844 1.086068 5.302898 4.622014 + H ( 14) 3.882758 2.828795 2.175021 1.085875 4.622014 4.545509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059597 + H ( 9) 2.527397 1.749041 + H ( 10) 2.865019 2.680379 3.035662 + H ( 11) 3.874786 2.317188 2.680379 1.749041 + H ( 12) 2.646454 3.874786 2.865019 2.527397 3.059597 + H ( 13) 4.088011 4.274521 3.680944 2.493765 2.475670 1.759054 + H ( 14) 3.719864 3.613951 2.480179 3.066870 2.495364 1.759077 + H ( 13) + H ( 14) 1.759845 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3375359768 1.82e-01 + 2 -155.4391073892 1.09e-02 + 3 -155.4622243646 2.83e-03 + 4 -155.4637079746 3.40e-04 + 5 -155.4637283711 1.79e-05 + 6 -155.4637284386 2.71e-06 + 7 -155.4637284399 3.67e-07 + 8 -155.4637284399 5.16e-08 + 9 -155.4637284399 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.03s wall 0.00s + SCF energy in the final basis set = -155.4637284399 + Total energy in the final basis set = -155.4637284399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5494 -0.5133 -0.4888 -0.4763 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6060 0.6147 0.6386 0.6843 0.6996 0.6999 0.7365 0.7548 + 0.7841 0.7938 0.7940 0.8182 0.8343 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177742 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177742 + 5 H 0.057234 + 6 H 0.056282 + 7 H 0.055862 + 8 H 0.051739 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051739 + 12 H 0.055862 + 13 H 0.057234 + 14 H 0.056282 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0331 + Tot 0.0331 + Quadrupole Moments (Debye-Ang) + XX -26.9615 XY -0.2095 YY -26.7693 + XZ 0.0000 YZ -0.0000 ZZ -26.8002 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6061 XYZ 0.4984 + YYZ -0.6472 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1168 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7898 XXXY -56.3284 XXYY -70.0488 + XYYY -57.4949 YYYY -121.3106 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6237 XYZZ -18.9142 YYZZ -38.6994 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5390 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000636 -0.0004071 0.0004071 -0.0000636 -0.0000157 -0.0000822 + 2 0.0017834 -0.0030132 0.0030132 -0.0017834 0.0000593 0.0000291 + 3 0.0017485 -0.0016508 -0.0016509 0.0017485 0.0001033 -0.0000853 + 7 8 9 10 11 12 + 1 0.0000739 0.0000648 -0.0001334 0.0001334 -0.0000648 -0.0000739 + 2 -0.0000811 -0.0001423 -0.0000580 0.0000580 0.0001423 0.0000811 + 3 -0.0000088 0.0000084 -0.0001152 -0.0001152 0.0000084 -0.0000088 + 13 14 + 1 0.0000157 0.0000822 + 2 -0.0000593 -0.0000291 + 3 0.0001033 -0.0000853 + Max gradient component = 3.013E-03 + RMS gradient = 9.338E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4450943655 0.9064033605 -0.4345848888 + 2 C 0.7737120238 -0.0528506449 0.5682236645 + 3 C -0.7737059057 0.0528781273 0.5682228804 + 4 C -1.4450885893 -0.9063957556 -0.4345664293 + 5 H 2.5257312822 0.8067735322 -0.3916837359 + 6 H 1.1893699387 1.9367092477 -0.2061119597 + 7 H 1.1257546850 0.6954163600 -1.4508994053 + 8 H 1.1446567619 0.1792127871 1.5647776096 + 9 H 1.0695826907 -1.0769335496 0.3500329015 + 10 H -1.0695766470 1.0769567068 0.3500119190 + 11 H -1.1446503040 -0.1791655508 1.5647815518 + 12 H -1.1257492553 -0.6954289007 -1.4508852367 + 13 H -2.5257254914 -0.8067650769 -0.3916668829 + 14 H -1.1893640846 -1.9366971138 -0.2060731646 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463728440 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017757 0.028361 0.078374 0.083428 0.083943 0.108289 + 0.140087 0.160104 0.172330 0.201274 0.248934 0.286099 + 0.341183 0.350457 0.352069 0.352916 0.357429 0.444590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000331 + Step Taken. Stepsize is 0.010268 + + Maximum Tolerance Cnvgd? + Gradient 0.000242 0.000300 YES + Displacement 0.008624 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.008864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34963003 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541573 + C ( 3) 2.580247 1.551220 + C ( 4) 3.411675 2.580247 1.541573 + H ( 5) 1.086048 2.174645 3.517977 4.324205 + H ( 6) 1.085861 2.175020 2.829642 3.883872 1.759872 + H ( 7) 1.086011 2.182011 2.845090 3.194606 1.759044 1.759018 + H ( 8) 2.147967 1.088371 2.165596 3.447418 2.475585 2.493787 + H ( 9) 2.166136 1.088085 2.173257 2.640254 2.493258 3.067166 + H ( 10) 2.640254 2.173257 1.088085 2.166136 3.681602 2.481642 + H ( 11) 3.447418 2.165596 1.088371 2.147967 4.274874 3.615021 + H ( 12) 3.194606 2.845090 2.182011 1.086011 4.086473 3.721248 + H ( 13) 4.324205 3.517977 2.174645 1.086048 5.301886 4.622421 + H ( 14) 3.883872 2.829642 2.175020 1.085861 4.622421 4.547187 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059244 + H ( 9) 2.528895 1.749132 + H ( 10) 2.864608 2.679859 3.036240 + H ( 11) 3.874370 2.317790 2.679859 1.749132 + H ( 12) 2.645687 3.874370 2.864608 2.528895 3.059244 + H ( 13) 4.086473 4.274874 3.681602 2.493258 2.475585 1.759044 + H ( 14) 3.721248 3.615021 2.481642 3.067166 2.493787 1.759018 + H ( 13) + H ( 14) 1.759872 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3373796347 1.82e-01 + 2 -155.4391105505 1.09e-02 + 3 -155.4622272406 2.83e-03 + 4 -155.4637108860 3.40e-04 + 5 -155.4637312726 1.79e-05 + 6 -155.4637313401 2.71e-06 + 7 -155.4637313414 3.67e-07 + 8 -155.4637313414 5.16e-08 + 9 -155.4637313414 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.05s wall 1.00s + SCF energy in the final basis set = -155.4637313414 + Total energy in the final basis set = -155.4637313414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0266 -0.9402 -0.8344 -0.7525 + -0.5928 -0.5853 -0.5494 -0.5133 -0.4887 -0.4764 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6061 0.6147 0.6386 0.6842 0.6996 0.6998 0.7364 0.7547 + 0.7842 0.7938 0.7941 0.8183 0.8341 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177752 + 2 C -0.095651 + 3 C -0.095651 + 4 C -0.177752 + 5 H 0.057234 + 6 H 0.056295 + 7 H 0.055847 + 8 H 0.051728 + 9 H 0.052299 + 10 H 0.052299 + 11 H 0.051728 + 12 H 0.055847 + 13 H 0.057234 + 14 H 0.056295 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0335 + Tot 0.0335 + Quadrupole Moments (Debye-Ang) + XX -26.9610 XY -0.2096 YY -26.7675 + XZ 0.0000 YZ -0.0000 ZZ -26.8021 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6052 XYZ 0.4994 + YYZ -0.6422 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1158 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.7894 XXXY -56.3562 XXYY -70.0509 + XYYY -57.5015 YYYY -121.3357 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6250 XYZZ -18.9150 YYZZ -38.7005 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000631 -0.0002534 0.0002534 -0.0000631 -0.0000373 -0.0000725 + 2 0.0018620 -0.0031659 0.0031659 -0.0018619 0.0000315 0.0000277 + 3 0.0018615 -0.0017348 -0.0017349 0.0018615 0.0001099 -0.0001058 + 7 8 9 10 11 12 + 1 0.0000629 0.0000981 -0.0001295 0.0001295 -0.0000981 -0.0000629 + 2 -0.0000706 -0.0000631 -0.0000940 0.0000940 0.0000631 0.0000706 + 3 -0.0000174 -0.0000439 -0.0000695 -0.0000695 -0.0000439 -0.0000174 + 13 14 + 1 0.0000373 0.0000725 + 2 -0.0000315 -0.0000277 + 3 0.0001099 -0.0001058 + Max gradient component = 3.166E-03 + RMS gradient = 9.788E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4449974841 0.9065754325 -0.4346725427 + 2 C 0.7738153767 -0.0527651113 0.5681367245 + 3 C -0.7738092587 0.0527925920 0.5681359421 + 4 C -1.4449917080 -0.9065678293 -0.4346540799 + 5 H 2.5255428185 0.8057008402 -0.3928877391 + 6 H 1.1905641606 1.9369604940 -0.2051843556 + 7 H 1.1244565680 0.6967855845 -1.4508723709 + 8 H 1.1447705660 0.1804280765 1.5644117234 + 9 H 1.0699489597 -1.0769766584 0.3508227268 + 10 H -1.0699429157 1.0769998313 0.3508017434 + 11 H -1.1447641082 -0.1803808475 1.5644156897 + 12 H -1.1244511383 -0.6967981247 -1.4508581756 + 13 H -2.5255370281 -0.8056924087 -0.3928709075 + 14 H -1.1905583062 -1.9369483417 -0.2051455551 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463731341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004879 0.022436 0.078557 0.083498 0.084141 0.110647 + 0.142823 0.160117 0.176293 0.215259 0.250785 0.292045 + 0.347397 0.351825 0.352643 0.356469 0.362906 0.411371 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001518 + Step Taken. Stepsize is 0.054776 + + Maximum Tolerance Cnvgd? + Gradient 0.000261 0.000300 YES + Displacement 0.041502 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.054484 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34601638 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541599 + C ( 3) 2.580329 1.551462 + C ( 4) 3.411611 2.580329 1.541599 + H ( 5) 1.086069 2.174812 3.518241 4.320395 + H ( 6) 1.085822 2.174778 2.834485 3.890937 1.759924 + H ( 7) 1.086007 2.182270 2.840225 3.191022 1.758912 1.758943 + H ( 8) 2.146569 1.088381 2.165664 3.447993 2.478936 2.486947 + H ( 9) 2.167206 1.088031 2.173588 2.641085 2.490172 3.067511 + H ( 10) 2.641085 2.173588 1.088031 2.167206 3.684146 2.489134 + H ( 11) 3.447993 2.165664 1.088381 2.146569 4.276959 3.619077 + H ( 12) 3.191022 2.840225 2.182270 1.086007 4.075440 3.729462 + H ( 13) 4.320395 3.518241 2.174812 1.086069 5.295964 4.625572 + H ( 14) 3.890937 2.834485 2.174778 1.085822 4.625572 4.557784 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058474 + H ( 9) 2.535139 1.749482 + H ( 10) 2.857543 2.678208 3.037120 + H ( 11) 3.870265 2.318827 2.678208 1.749482 + H ( 12) 2.639004 3.870265 2.857543 2.535139 3.058474 + H ( 13) 4.075440 4.276959 3.684146 2.490172 2.478936 1.758912 + H ( 14) 3.729462 3.619077 2.489134 3.067511 2.486947 1.758943 + H ( 13) + H ( 14) 1.759924 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000007 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370826987 1.82e-01 + 2 -155.4391207135 1.09e-02 + 3 -155.4622373011 2.83e-03 + 4 -155.4637209486 3.40e-04 + 5 -155.4637413110 1.79e-05 + 6 -155.4637413786 2.71e-06 + 7 -155.4637413799 3.67e-07 + 8 -155.4637413799 5.14e-08 + 9 -155.4637413799 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4637413799 + Total energy in the final basis set = -155.4637413799 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5928 -0.5854 -0.5494 -0.5131 -0.4886 -0.4765 -0.4344 -0.4216 + -0.4162 + -- Virtual -- + 0.6065 0.6147 0.6388 0.6841 0.6995 0.6995 0.7359 0.7545 + 0.7845 0.7936 0.7941 0.8188 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177765 + 2 C -0.095635 + 3 C -0.095635 + 4 C -0.177765 + 5 H 0.057225 + 6 H 0.056317 + 7 H 0.055813 + 8 H 0.051709 + 9 H 0.052336 + 10 H 0.052336 + 11 H 0.051709 + 12 H 0.055813 + 13 H 0.057225 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0344 + Tot 0.0344 + Quadrupole Moments (Debye-Ang) + XX -26.9601 XY -0.2086 YY -26.7640 + XZ 0.0000 YZ -0.0000 ZZ -26.8059 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6210 XYZ 0.5031 + YYZ -0.6208 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1091 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.6061 XXXY -56.5081 XXYY -70.0438 + XYYY -57.5419 YYYY -121.5441 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.6000 XYZZ -18.9290 YYZZ -38.7212 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.5940 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000772 -0.0000836 0.0000836 -0.0000772 -0.0000190 -0.0000295 + 2 0.0020354 -0.0035612 0.0035612 -0.0020354 -0.0000092 0.0000057 + 3 0.0020571 -0.0019157 -0.0019158 0.0020571 0.0000425 -0.0000929 + 7 8 9 10 11 12 + 1 0.0000455 0.0001381 -0.0001533 0.0001533 -0.0001381 -0.0000455 + 2 -0.0000400 0.0001770 -0.0000933 0.0000933 -0.0001770 0.0000400 + 3 -0.0000041 -0.0001253 0.0000384 0.0000384 -0.0001253 -0.0000041 + 13 14 + 1 0.0000190 0.0000295 + 2 0.0000092 -0.0000057 + 3 0.0000425 -0.0000929 + Max gradient component = 3.561E-03 + RMS gradient = 1.088E-03 + Gradient time: CPU 1.23 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4441190479 0.9079135389 -0.4348987620 + 2 C 0.7739810918 -0.0521073057 0.5679986775 + 3 C -0.7739749738 0.0521347837 0.5679979082 + 4 C -1.4441132718 -0.9079059403 -0.4348802729 + 5 H 2.5242911080 0.7998648191 -0.4017251334 + 6 H 1.1979757071 1.9386163017 -0.1980992551 + 7 H 1.1149260567 0.7057073316 -1.4498651097 + 8 H 1.1447088534 0.1841129476 1.5636566821 + 9 H 1.0711776048 -1.0763758206 0.3526869581 + 10 H -1.0711715601 1.0763990305 0.3526659872 + 11 H -1.1447023958 -0.1840657336 1.5636607214 + 12 H -1.1149206266 -0.7057198517 -1.4498507408 + 13 H -2.5242853206 -0.7998565628 -0.4017084178 + 14 H -1.1979698503 -1.9386040090 -0.1980604193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463741380 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002963 0.024311 0.079173 0.083496 0.084204 0.110893 + 0.145074 0.160316 0.176292 0.213564 0.251245 0.291573 + 0.347590 0.351818 0.352652 0.356482 0.362941 0.416036 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000655 + Step Taken. Stepsize is 0.039908 + + Maximum Tolerance Cnvgd? + Gradient 0.000413 0.000300 NO + Displacement 0.024904 0.001200 NO + Energy change -0.000010 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.043670 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34824674 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541557 + C ( 3) 2.580223 1.551619 + C ( 4) 3.411252 2.580223 1.541557 + H ( 5) 1.086061 2.174892 3.518261 4.316958 + H ( 6) 1.085831 2.174611 2.838334 3.896446 1.759914 + H ( 7) 1.086012 2.182166 2.835740 3.187416 1.758977 1.758974 + H ( 8) 2.146869 1.088365 2.165769 3.447801 2.482825 2.483740 + H ( 9) 2.166916 1.088041 2.173928 2.641059 2.486708 3.067032 + H ( 10) 2.641059 2.173928 1.088041 2.166916 3.685631 2.494908 + H ( 11) 3.447801 2.165769 1.088365 2.146869 4.278133 3.621046 + H ( 12) 3.187416 2.835740 2.182166 1.086012 4.065689 3.735470 + H ( 13) 4.316958 3.518261 2.174892 1.086061 5.290742 4.627928 + H ( 14) 3.896446 2.838334 2.174611 1.085831 4.627928 4.566229 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058659 + H ( 9) 2.538186 1.749413 + H ( 10) 2.850061 2.678846 3.037416 + H ( 11) 3.866268 2.318722 2.678846 1.749413 + H ( 12) 2.632656 3.866268 2.850061 2.538186 3.058659 + H ( 13) 4.065689 4.278133 3.685631 2.486708 2.482825 1.758977 + H ( 14) 3.735470 3.621046 2.494908 3.067032 2.483740 1.758974 + H ( 13) + H ( 14) 1.759914 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369832096 1.82e-01 + 2 -155.4391251182 1.09e-02 + 3 -155.4622417295 2.83e-03 + 4 -155.4637253384 3.40e-04 + 5 -155.4637456907 1.79e-05 + 6 -155.4637457584 2.71e-06 + 7 -155.4637457597 3.67e-07 + 8 -155.4637457597 5.15e-08 + 9 -155.4637457597 6.55e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4637457597 + Total energy in the final basis set = -155.4637457597 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7524 + -0.5929 -0.5853 -0.5495 -0.5130 -0.4886 -0.4766 -0.4343 -0.4217 + -0.4162 + -- Virtual -- + 0.6066 0.6149 0.6387 0.6840 0.6995 0.6995 0.7354 0.7543 + 0.7847 0.7936 0.7940 0.8190 0.8342 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177763 + 2 C -0.095632 + 3 C -0.095632 + 4 C -0.177763 + 5 H 0.057228 + 6 H 0.056312 + 7 H 0.055821 + 8 H 0.051714 + 9 H 0.052320 + 10 H 0.052320 + 11 H 0.051714 + 12 H 0.055821 + 13 H 0.057228 + 14 H 0.056312 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0343 + Tot 0.0343 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2095 YY -26.7658 + XZ 0.0000 YZ -0.0000 ZZ -26.8052 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6381 XYZ 0.5049 + YYZ -0.6114 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1046 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.3889 XXXY -56.6162 XXYY -70.0296 + XYYY -57.5581 YYYY -121.7250 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0000 + XXZZ -64.5647 XYZZ -18.9418 YYZZ -38.7426 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6125 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000970 0.0000151 -0.0000151 -0.0000970 -0.0000268 -0.0000076 + 2 0.0019441 -0.0034833 0.0034832 -0.0019441 -0.0000246 0.0000046 + 3 0.0019984 -0.0018894 -0.0018895 0.0019985 0.0000213 -0.0000457 + 7 8 9 10 11 12 + 1 0.0000076 0.0000830 -0.0000624 0.0000624 -0.0000830 -0.0000076 + 2 -0.0000197 0.0001572 -0.0000668 0.0000668 -0.0001572 0.0000197 + 3 -0.0000075 -0.0001103 0.0000333 0.0000333 -0.0001103 -0.0000075 + 13 14 + 1 0.0000268 0.0000076 + 2 0.0000246 -0.0000046 + 3 0.0000213 -0.0000457 + Max gradient component = 3.483E-03 + RMS gradient = 1.059E-03 + Gradient time: CPU 1.38 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4431684847 0.9090878804 -0.4348883542 + 2 C 0.7740984053 -0.0515326647 0.5680836370 + 3 C -0.7740922872 0.0515601443 0.5680828792 + 4 C -1.4431627086 -0.9090802815 -0.4348698422 + 5 H 2.5229514339 0.7954395275 -0.4088018804 + 6 H 1.2037336775 1.9400176959 -0.1922287080 + 7 H 1.1066307757 0.7128008747 -1.4486124943 + 8 H 1.1445853109 0.1845502666 1.5638461017 + 9 H 1.0723491996 -1.0754177827 0.3523556849 + 10 H -1.0723431551 1.0754409860 0.3523347333 + 11 H -1.1445788533 -0.1845030488 1.5638501497 + 12 H -1.1066253452 -0.7128133700 -1.4485979877 + 13 H -2.5229456489 -0.7954314115 -0.4087852530 + 14 H -1.2037278187 -1.9400052868 -0.1921898425 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463745760 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002570 0.021658 0.077003 0.083342 0.083833 0.110738 + 0.138584 0.160414 0.176296 0.199947 0.252532 0.290306 + 0.347711 0.351931 0.352661 0.356702 0.359357 0.417597 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000227 + Step Taken. Stepsize is 0.019074 + + Maximum Tolerance Cnvgd? + Gradient 0.000260 0.000300 YES + Displacement 0.014197 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.021780 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.34866040 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541643 + C ( 3) 2.580202 1.551427 + C ( 4) 3.411359 2.580202 1.541643 + H ( 5) 1.086085 2.175225 3.518346 4.315616 + H ( 6) 1.085835 2.174587 2.840330 3.899443 1.759857 + H ( 7) 1.085992 2.182149 2.833569 3.185964 1.759002 1.758968 + H ( 8) 2.147810 1.088393 2.165551 3.447457 2.485629 2.483263 + H ( 9) 2.166430 1.088013 2.173711 2.640701 2.484999 3.066527 + H ( 10) 2.640701 2.173711 1.088013 2.166430 3.686096 2.497626 + H ( 11) 3.447457 2.165551 1.088393 2.147810 4.278560 3.621492 + H ( 12) 3.185964 2.833569 2.182149 1.085992 4.061257 3.738734 + H ( 13) 4.315616 3.518346 2.175225 1.086085 5.288557 4.629491 + H ( 14) 3.899443 2.840330 2.174587 1.085835 4.629491 4.570649 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059291 + H ( 9) 2.539086 1.749183 + H ( 10) 2.845795 2.679515 3.036920 + H ( 11) 3.864254 2.317735 2.679515 1.749183 + H ( 12) 2.629983 3.864254 2.845795 2.539086 3.059291 + H ( 13) 4.061257 4.278560 3.686096 2.484999 2.485629 1.759002 + H ( 14) 3.738734 3.621492 2.497626 3.066527 2.483263 1.758968 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3369795509 1.82e-01 + 2 -155.4391245859 1.09e-02 + 3 -155.4622429626 2.83e-03 + 4 -155.4637266092 3.40e-04 + 5 -155.4637469787 1.79e-05 + 6 -155.4637470464 2.71e-06 + 7 -155.4637470477 3.68e-07 + 8 -155.4637470477 5.16e-08 + 9 -155.4637470477 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637470477 + Total energy in the final basis set = -155.4637470477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0378 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5929 -0.5852 -0.5495 -0.5130 -0.4887 -0.4766 -0.4342 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8190 0.8345 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177756 + 2 C -0.095643 + 3 C -0.095643 + 4 C -0.177756 + 5 H 0.057231 + 6 H 0.056298 + 7 H 0.055844 + 8 H 0.051726 + 9 H 0.052300 + 10 H 0.052300 + 11 H 0.051726 + 12 H 0.055844 + 13 H 0.057231 + 14 H 0.056298 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0340 + Tot 0.0340 + Quadrupole Moments (Debye-Ang) + XX -26.9596 XY -0.2096 YY -26.7685 + XZ 0.0000 YZ -0.0000 ZZ -26.8022 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6506 XYZ 0.5039 + YYZ -0.6099 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1005 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2783 XXXY -56.6771 XXYY -70.0263 + XYYY -57.5782 YYYY -121.8376 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5458 XYZZ -18.9547 YYZZ -38.7581 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6131 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001170 -0.0001615 0.0001615 -0.0001170 0.0000003 0.0000056 + 2 0.0018396 -0.0032816 0.0032816 -0.0018395 -0.0000035 -0.0000070 + 3 0.0018191 -0.0017961 -0.0017961 0.0018191 -0.0000066 -0.0000113 + 7 8 9 10 11 12 + 1 0.0000059 0.0000130 -0.0000235 0.0000235 -0.0000130 -0.0000059 + 2 0.0000052 0.0000516 -0.0000037 0.0000037 -0.0000516 -0.0000052 + 3 0.0000011 -0.0000188 0.0000127 0.0000127 -0.0000188 0.0000011 + 13 14 + 1 -0.0000003 -0.0000056 + 2 0.0000035 0.0000070 + 3 -0.0000066 -0.0000113 + Max gradient component = 3.282E-03 + RMS gradient = 9.936E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427776937 0.9098082255 -0.4348255614 + 2 C 0.7740275877 -0.0511495897 0.5681679070 + 3 C -0.7740214696 0.0511770711 0.5681671568 + 4 C -1.4427719176 -0.9098006254 -0.4348070352 + 5 H 2.5223908018 0.7935828796 -0.4122692570 + 6 H 1.2066314910 1.9408195800 -0.1892883307 + 7 H 1.1026703620 0.7164623071 -1.4479020405 + 8 H 1.1442198805 0.1837134276 1.5643584823 + 9 H 1.0727439573 -1.0746735008 0.3515127515 + 10 H -1.0727379130 1.0746966874 0.3514918147 + 11 H -1.1442134227 -0.1836661996 1.5643625135 + 12 H -1.1026649312 -0.7164747884 -1.4478874626 + 13 H -2.5223850180 -0.7935748323 -0.4122526666 + 14 H -1.2066256312 -1.9408071126 -0.1892494482 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747048 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002841 0.018688 0.073991 0.083263 0.083795 0.110708 + 0.133910 0.160599 0.176270 0.194646 0.252766 0.294832 + 0.347627 0.351942 0.352867 0.356628 0.359446 0.412774 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000015 + Step Taken. Stepsize is 0.002339 + + Maximum Tolerance Cnvgd? + Gradient 0.000054 0.000300 YES + Displacement 0.001608 0.001200 NO + Energy change -0.000001 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.001864 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 131.35172758 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689263 1.82e-01 + 2 -155.4391247221 1.09e-02 + 3 -155.4622431057 2.83e-03 + 4 -155.4637266802 3.40e-04 + 5 -155.4637470555 1.79e-05 + 6 -155.4637471233 2.71e-06 + 7 -155.4637471245 3.68e-07 + 8 -155.4637471245 5.16e-08 + 9 -155.4637471245 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4637471245 + Total energy in the final basis set = -155.4637471245 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747125 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 90.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002798 0.017463 0.070526 0.083285 0.083814 0.110220 + 0.135514 0.165457 0.176552 0.196162 0.253566 0.315482 + 0.347421 0.352001 0.354167 0.356447 0.359653 0.410647 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000001 + Step Taken. Stepsize is 0.000925 + + Maximum Tolerance Cnvgd? + Gradient 0.000027 0.000300 YES + Displacement 0.000712 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Final energy is -155.463747124540 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088030 +H 1 1.088387 2 106.960586 +C 1 1.541577 2 109.720618 3 117.247567 0 +H 4 1.085853 1 110.510989 2 -176.205110 0 +H 4 1.085996 1 111.098916 2 63.707331 0 +H 4 1.086083 1 110.548090 2 -56.387808 0 +C 1 1.551385 2 109.635567 3 -118.020285 0 +H 8 1.088030 1 109.635567 2 -155.544530 0 +H 8 1.088387 1 108.977362 2 87.697710 0 +C 8 1.541577 1 113.063252 2 -32.772270 0 +H 11 1.085853 8 110.510989 1 61.069920 0 +H 11 1.085996 8 111.098916 1 -59.017640 0 +H 11 1.086083 8 110.548090 1 -179.112778 0 +$end + +PES scan, value: 90.0000 energy: -155.4637471245 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541577 + C ( 3) 2.580125 1.551385 + C ( 4) 3.411262 2.580125 1.541577 + H ( 5) 1.086083 2.175169 3.518269 4.315507 + H ( 6) 1.085853 2.174530 2.840274 3.899371 1.759871 + H ( 7) 1.085996 2.182010 2.833370 3.185739 1.759054 1.759018 + H ( 8) 2.148038 1.088387 2.165541 3.447280 2.485803 2.483641 + H ( 9) 2.166152 1.088030 2.173714 2.640572 2.484717 3.066337 + H ( 10) 2.640572 2.173714 1.088030 2.166152 3.686008 2.497570 + H ( 11) 3.447280 2.165541 1.088387 2.148038 4.278418 3.621164 + H ( 12) 3.185739 2.833370 2.182010 1.085996 4.061013 3.738556 + H ( 13) 4.315507 3.518269 2.175169 1.086083 5.288441 4.629401 + H ( 14) 3.899371 2.840274 2.174530 1.085853 4.629401 4.570600 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059394 + H ( 9) 2.538629 1.749082 + H ( 10) 2.845410 2.679902 3.036850 + H ( 11) 3.864032 2.317535 2.679902 1.749082 + H ( 12) 2.629636 3.864032 2.845410 2.538629 3.059394 + H ( 13) 4.061013 4.278418 3.686008 2.484717 2.485803 1.759054 + H ( 14) 3.738556 3.621164 2.497570 3.066337 2.483641 1.759018 + H ( 13) + H ( 14) 1.759871 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000008 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3371689255 1.82e-01 + 2 -155.4391247213 1.09e-02 + 3 -155.4622431049 2.83e-03 + 4 -155.4637266794 3.40e-04 + 5 -155.4637470548 1.79e-05 + 6 -155.4637471225 2.71e-06 + 7 -155.4637471237 3.68e-07 + 8 -155.4637471238 5.16e-08 + 9 -155.4637471238 6.57e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4637471238 + Total energy in the final basis set = -155.4637471238 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0381 -11.0377 -11.0315 -11.0315 -1.0265 -0.9402 -0.8344 -0.7525 + -0.5930 -0.5852 -0.5495 -0.5130 -0.4887 -0.4765 -0.4341 -0.4218 + -0.4162 + -- Virtual -- + 0.6065 0.6150 0.6386 0.6840 0.6995 0.6995 0.7352 0.7543 + 0.7848 0.7936 0.7939 0.8189 0.8346 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177749 + 2 C -0.095648 + 3 C -0.095648 + 4 C -0.177749 + 5 H 0.057235 + 6 H 0.056293 + 7 H 0.055851 + 8 H 0.051729 + 9 H 0.052288 + 10 H 0.052288 + 11 H 0.051729 + 12 H 0.055851 + 13 H 0.057235 + 14 H 0.056293 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0338 + Tot 0.0338 + Quadrupole Moments (Debye-Ang) + XX -26.9594 XY -0.2101 YY -26.7695 + XZ 0.0000 YZ -0.0000 ZZ -26.8016 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.6510 XYZ 0.5039 + YYZ -0.6108 XZZ -0.0001 YZZ -0.0002 + ZZZ -3.1001 + Hexadecapole Moments (Debye-Ang^3) + XXXX -276.2575 XXXY -56.6737 XXYY -70.0239 + XYYY -57.5740 YYYY -121.8370 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0001 + XXZZ -64.5417 XYZZ -18.9548 YYZZ -38.7579 + XZZZ 0.0006 YZZZ 0.0002 ZZZZ -92.6052 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001144 -0.0001891 0.0001891 -0.0001144 -0.0000009 -0.0000021 + 2 0.0017704 -0.0031661 0.0031660 -0.0017704 -0.0000028 0.0000023 + 3 0.0017951 -0.0017919 -0.0017919 0.0017952 0.0000018 0.0000047 + 7 8 9 10 11 12 + 1 -0.0000041 -0.0000002 0.0000049 -0.0000049 0.0000002 0.0000041 + 2 -0.0000035 0.0000063 -0.0000017 0.0000017 -0.0000063 0.0000035 + 3 -0.0000008 -0.0000056 -0.0000034 -0.0000034 -0.0000056 -0.0000008 + 13 14 + 1 0.0000009 0.0000021 + 2 0.0000028 -0.0000023 + 3 0.0000018 0.0000047 + Max gradient component = 3.166E-03 + RMS gradient = 9.671E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4427165347 0.9098138295 -0.4347765787 + 2 C 0.7740085175 -0.0511197718 0.5681677677 + 3 C -0.7740023994 0.0511472531 0.5681670180 + 4 C -1.4427107585 -0.9098062284 -0.4347580525 + 5 H 2.5223278809 0.7935905337 -0.4122427163 + 6 H 1.2065639484 1.9408323183 -0.1891983770 + 7 H 1.1024981782 0.7164084289 -1.4478085440 + 8 H 1.1441981050 0.1832176412 1.5644765145 + 9 H 1.0728112685 -1.0745565430 0.3511358887 + 10 H -1.0728052244 1.0745797221 0.3511149544 + 11 H -1.1441916472 -0.1831704109 1.5644805360 + 12 H -1.1024927474 -0.7164209083 -1.4477939672 + 13 H -2.5223220971 -0.7935824859 -0.4122261258 + 14 H -1.2065580885 -1.9408198491 -0.1891594943 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463747124 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 90.000 105.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053596 0.078323 0.083089 + 0.083089 0.083536 0.083536 0.104000 0.121302 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.219639 0.275337 + 0.283796 0.283796 0.349998 0.349998 0.350413 0.350413 + 0.352693 0.352693 0.352795 0.352795 0.352964 0.352964 + 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03632241 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03015564 + Step Taken. Stepsize is 0.253317 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253317 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.880922 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.96836195 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541618 + C ( 3) 2.577916 1.551359 + C ( 4) 3.551870 2.577916 1.541618 + H ( 5) 1.086084 2.175216 3.516563 4.437589 + H ( 6) 1.085847 2.174577 2.817074 4.034156 1.759855 + H ( 7) 1.085993 2.182062 2.850977 3.418636 1.759037 1.758995 + H ( 8) 2.069645 1.088392 2.165477 3.415892 2.403287 2.384914 + H ( 9) 2.238023 1.088025 2.168832 2.596655 2.564187 3.115477 + H ( 10) 2.596655 2.168832 1.088025 2.238023 3.646470 2.446419 + H ( 11) 3.415892 2.165477 1.088392 2.069645 4.247912 3.540760 + H ( 12) 3.418636 2.850977 2.182062 1.085993 4.271321 4.005058 + H ( 13) 4.437589 3.516563 2.175216 1.086084 5.396016 4.747737 + H ( 14) 4.034156 2.817074 2.174577 1.085847 4.747737 4.671021 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000771 + H ( 9) 2.631641 1.751415 + H ( 10) 2.791658 2.673702 3.030102 + H ( 11) 3.867546 2.318229 2.673702 1.751415 + H ( 12) 2.964626 3.867546 2.791658 2.631641 3.000771 + H ( 13) 4.271321 4.247912 3.646470 2.564187 2.403287 1.759037 + H ( 14) 4.005058 3.540760 2.446419 3.115477 2.384914 1.758995 + H ( 13) + H ( 14) 1.759855 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3409295091 1.82e-01 + 2 -155.4324072621 1.09e-02 + 3 -155.4555334921 2.83e-03 + 4 -155.4570205334 3.36e-04 + 5 -155.4570405052 1.82e-05 + 6 -155.4570405745 2.93e-06 + 7 -155.4570405761 4.23e-07 + 8 -155.4570405761 6.76e-08 + 9 -155.4570405761 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4570405761 + Total energy in the final basis set = -155.4570405761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0369 -11.0365 -11.0319 -11.0319 -1.0265 -0.9419 -0.8322 -0.7531 + -0.5926 -0.5869 -0.5483 -0.5169 -0.4834 -0.4764 -0.4453 -0.4161 + -0.4082 + -- Virtual -- + 0.5968 0.6092 0.6526 0.6806 0.6809 0.7096 0.7381 0.7554 + 0.7793 0.7916 0.7951 0.8278 0.8386 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.097242 + 3 C -0.097242 + 4 C -0.176591 + 5 H 0.057164 + 6 H 0.057760 + 7 H 0.053994 + 8 H 0.050304 + 9 H 0.054612 + 10 H 0.054612 + 11 H 0.050304 + 12 H 0.053994 + 13 H 0.057164 + 14 H 0.057760 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0759 + Tot 0.0759 + Quadrupole Moments (Debye-Ang) + XX -26.9666 XY -0.1209 YY -26.5509 + XZ 0.0000 YZ -0.0000 ZZ -26.9667 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ -0.0332 XYZ 0.5911 + YYZ -0.0083 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.3080 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7440 XXXY -61.8125 XXYY -73.9280 + XYYY -62.9419 YYYY -133.1534 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.6184 XYZZ -20.6002 YYZZ -38.3955 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -81.5181 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001613 -0.0012482 0.0012482 0.0001613 -0.0000908 0.0010929 + 2 0.0116445 -0.0178065 0.0178062 -0.0116442 -0.0000924 0.0014401 + 3 0.0160197 -0.0180745 -0.0180749 0.0160199 0.0000277 -0.0014563 + 7 8 9 10 11 12 + 1 -0.0010317 0.0053856 -0.0062470 0.0062470 -0.0053856 0.0010317 + 2 -0.0016978 0.0090292 -0.0046089 0.0046091 -0.0090293 0.0016978 + 3 0.0013307 -0.0054173 0.0075701 0.0075700 -0.0054171 0.0013307 + 13 14 + 1 0.0000908 -0.0010929 + 2 0.0000924 -0.0014402 + 3 0.0000277 -0.0014562 + Max gradient component = 1.807E-02 + RMS gradient = 7.887E-03 + Gradient time: CPU 1.55 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4887883011 0.9682311623 -0.3918496896 + 2 C 0.7711756244 -0.0834841297 0.4773527090 + 3 C -0.7711695373 0.0835098109 0.4773513169 + 4 C -1.4887825103 -0.9682227103 -0.3918299897 + 5 H 2.5654548631 0.8352910037 -0.3399471638 + 6 H 1.2530860994 1.9708936611 -0.0480807185 + 7 H 1.1874793627 0.8872089994 -1.4320555028 + 8 H 1.1509930441 0.1370202554 1.4732008937 + 9 H 1.0198220491 -1.1204127981 0.2611316478 + 10 H -1.0198160357 1.1204341931 0.2611097864 + 11 H -1.1509866174 -0.1369748344 1.4732040017 + 12 H -1.1874739265 -0.8872211665 -1.4320375115 + 13 H -2.5654490546 -0.8352815229 -0.3399297320 + 14 H -1.2530801915 -1.9708783947 -0.0480412241 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.457040576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.514 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929260 0.045001 0.060872 0.078509 0.083161 0.083867 + 0.104002 0.104006 0.148176 0.160000 0.182248 0.219639 + 0.219645 0.275927 0.284336 0.349998 0.350128 0.350413 + 0.351075 0.352693 0.352693 0.352795 0.352889 0.352964 + 0.353279 1.086395 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00064665 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409647 + Step Taken. Stepsize is 0.168756 + + Maximum Tolerance Cnvgd? + Gradient 0.029135 0.000300 NO + Displacement 0.129217 0.001200 NO + Energy change 0.006707 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184387 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.78910027 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543261 + C ( 3) 2.582994 1.553887 + C ( 4) 3.563963 2.582994 1.543261 + H ( 5) 1.086159 2.177140 3.521405 4.451629 + H ( 6) 1.085237 2.163287 2.806287 4.033402 1.760885 + H ( 7) 1.086822 2.196037 2.871317 3.451977 1.758022 1.759172 + H ( 8) 2.098295 1.089607 2.151944 3.399379 2.434430 2.401146 + H ( 9) 2.214184 1.086605 2.189399 2.621891 2.535892 3.089282 + H ( 10) 2.621891 2.189399 1.086605 2.214184 3.673024 2.466226 + H ( 11) 3.399379 2.151944 1.089607 2.098295 4.227899 3.498523 + H ( 12) 3.451977 2.871317 2.196037 1.086822 4.307372 4.031163 + H ( 13) 4.451629 3.521405 2.177140 1.086159 5.410837 4.749079 + H ( 14) 4.033402 2.806287 2.163287 1.085237 4.749079 4.655527 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.031509 + H ( 9) 2.620594 1.747856 + H ( 10) 2.812705 2.702180 3.049587 + H ( 11) 3.875338 2.263156 2.702180 1.747856 + H ( 12) 3.019231 3.875338 2.812705 2.620594 3.031509 + H ( 13) 4.307372 4.227899 3.673024 2.535892 2.434430 1.758022 + H ( 14) 4.031163 3.498523 2.466226 3.089282 2.401146 1.759172 + H ( 13) + H ( 14) 1.760885 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000053 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3311929152 1.82e-01 + 2 -155.4348029511 1.09e-02 + 3 -155.4579327256 2.83e-03 + 4 -155.4594228372 3.40e-04 + 5 -155.4594432066 1.82e-05 + 6 -155.4594432754 3.01e-06 + 7 -155.4594432770 3.87e-07 + 8 -155.4594432771 5.79e-08 + 9 -155.4594432771 7.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4594432771 + Total energy in the final basis set = -155.4594432771 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0316 -11.0315 -1.0254 -0.9412 -0.8323 -0.7537 + -0.5911 -0.5844 -0.5502 -0.5161 -0.4811 -0.4799 -0.4423 -0.4145 + -0.4131 + -- Virtual -- + 0.6043 0.6107 0.6397 0.6816 0.6874 0.7054 0.7399 0.7512 + 0.7756 0.7927 0.7950 0.8328 0.8347 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176769 + 2 C -0.096613 + 3 C -0.096613 + 4 C -0.176769 + 5 H 0.056894 + 6 H 0.057066 + 7 H 0.054631 + 8 H 0.050313 + 9 H 0.054479 + 10 H 0.054479 + 11 H 0.050313 + 12 H 0.054631 + 13 H 0.056894 + 14 H 0.057066 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0744 + Tot 0.0744 + Quadrupole Moments (Debye-Ang) + XX -26.9833 XY -0.2112 YY -26.6687 + XZ 0.0000 YZ -0.0000 ZZ -26.8420 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1382 XYZ 0.5221 + YYZ -0.0524 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.1544 + Hexadecapole Moments (Debye-Ang^3) + XXXX -289.9635 XXXY -62.2284 XXYY -74.4039 + XYYY -63.3692 YYYY -133.6723 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.9177 XYZZ -20.5912 YYZZ -38.2835 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.9310 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000712 -0.0014117 0.0014117 -0.0000712 -0.0000483 -0.0002991 + 2 0.0077665 -0.0187219 0.0187216 -0.0077663 -0.0001895 -0.0003198 + 3 0.0091560 -0.0131010 -0.0131014 0.0091561 -0.0002688 0.0000600 + 7 8 9 10 11 12 + 1 0.0004379 0.0014960 -0.0014196 0.0014196 -0.0014960 -0.0004379 + 2 0.0002226 0.0060912 -0.0016351 0.0016352 -0.0060912 -0.0002226 + 3 -0.0003675 -0.0013287 0.0058502 0.0058502 -0.0013286 -0.0003675 + 13 14 + 1 0.0000483 0.0002991 + 2 0.0001895 0.0003198 + 3 -0.0002688 0.0000600 + Max gradient component = 1.872E-02 + RMS gradient = 5.972E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4958981474 0.9683817018 -0.3911915850 + 2 C 0.7722453782 -0.0853278484 0.4734913133 + 3 C -0.7722392924 0.0853534531 0.4734898850 + 4 C -1.4958923564 -0.9683732367 -0.3911718797 + 5 H 2.5724793751 0.8376524368 -0.3309971437 + 6 H 1.2513781130 1.9627974614 -0.0319056114 + 7 H 1.2078520009 0.9055540916 -1.4372620508 + 8 H 1.1265708376 0.1063929592 1.4858841188 + 9 H 1.0470757804 -1.1084272498 0.2317332049 + 10 H -1.0470697770 1.1084480621 0.2317115904 + 11 H -1.1265644066 -0.1063472868 1.4858866114 + 12 H -1.2078465665 -0.9055663619 -1.4372436889 + 13 H -2.5724735636 -0.8376427786 -0.3309796627 + 14 H -1.2513721996 -1.9627818743 -0.0318662780 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459443277 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912325 0.032894 0.045001 0.078286 0.083164 0.084130 + 0.104004 0.104006 0.133398 0.159992 0.160000 0.204706 + 0.232758 0.276081 0.288668 0.350195 0.351892 0.352692 + 0.352693 0.352902 0.359276 1.115246 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00287854 + Step Taken. Stepsize is 0.278647 + + Maximum Tolerance Cnvgd? + Gradient 0.007796 0.000300 NO + Displacement 0.186183 0.001200 NO + Energy change -0.002403 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.231779 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.66151599 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542146 + C ( 3) 2.593464 1.555295 + C ( 4) 3.582475 2.593464 1.542146 + H ( 5) 1.086262 2.176694 3.529765 4.463819 + H ( 6) 1.085735 2.166749 2.833170 4.065531 1.759208 + H ( 7) 1.086277 2.188953 2.867869 3.461624 1.760722 1.759409 + H ( 8) 2.130236 1.088822 2.150730 3.388250 2.467943 2.447943 + H ( 9) 2.178364 1.086870 2.193126 2.629866 2.495292 3.068089 + H ( 10) 2.629866 2.193126 1.086870 2.178364 3.686362 2.509373 + H ( 11) 3.388250 2.150730 1.088822 2.130236 4.219907 3.485206 + H ( 12) 3.461624 2.867869 2.188953 1.086277 4.307050 4.057481 + H ( 13) 4.463819 3.529765 2.176694 1.086262 5.419075 4.775793 + H ( 14) 4.065531 2.833170 2.166749 1.085735 4.775793 4.695418 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.050960 + H ( 9) 2.569858 1.745046 + H ( 10) 2.781849 2.747274 3.035569 + H ( 11) 3.858926 2.237665 2.747274 1.745046 + H ( 12) 3.024452 3.858926 2.781849 2.569858 3.050960 + H ( 13) 4.307050 4.219907 3.686362 2.495292 2.467943 1.760722 + H ( 14) 4.057481 3.485206 2.509373 3.068089 2.447943 1.759409 + H ( 13) + H ( 14) 1.759208 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3313595649 1.82e-01 + 2 -155.4366857278 1.09e-02 + 3 -155.4598152497 2.83e-03 + 4 -155.4613043015 3.40e-04 + 5 -155.4613247173 1.83e-05 + 6 -155.4613247864 3.10e-06 + 7 -155.4613247881 3.79e-07 + 8 -155.4613247881 5.53e-08 + 9 -155.4613247881 6.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4613247881 + Total energy in the final basis set = -155.4613247881 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0377 -11.0374 -11.0316 -11.0316 -1.0249 -0.9416 -0.8326 -0.7539 + -0.5929 -0.5802 -0.5513 -0.5176 -0.4839 -0.4778 -0.4365 -0.4185 + -0.4149 + -- Virtual -- + 0.6055 0.6108 0.6349 0.6831 0.6926 0.7048 0.7406 0.7506 + 0.7768 0.7939 0.7941 0.8271 0.8395 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177063 + 2 C -0.096567 + 3 C -0.096567 + 4 C -0.177063 + 5 H 0.057171 + 6 H 0.056419 + 7 H 0.055530 + 8 H 0.051045 + 9 H 0.053464 + 10 H 0.053464 + 11 H 0.051045 + 12 H 0.055530 + 13 H 0.057171 + 14 H 0.056419 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0536 + Tot 0.0536 + Quadrupole Moments (Debye-Ang) + XX -26.9555 XY -0.2438 YY -26.7923 + XZ 0.0000 YZ 0.0000 ZZ -26.7459 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3114 XYZ 0.5052 + YYZ -0.2410 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2400 + Hexadecapole Moments (Debye-Ang^3) + XXXX -291.5453 XXXY -63.2032 XXYY -74.9177 + XYYY -64.0521 YYYY -134.9061 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -65.1510 XYZZ -20.9815 YYZZ -38.3889 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2087 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013313 -0.0014603 0.0014603 -0.0013313 0.0001832 -0.0002662 + 2 0.0022529 -0.0093977 0.0093975 -0.0022528 0.0003265 -0.0004009 + 3 0.0032762 -0.0069489 -0.0069491 0.0032762 0.0000943 0.0006120 + 7 8 9 10 11 12 + 1 0.0001851 -0.0011917 0.0013846 -0.0013846 0.0011917 -0.0001851 + 2 0.0004100 0.0021887 0.0002473 -0.0002473 -0.0021887 -0.0004100 + 3 -0.0000715 0.0003875 0.0026505 0.0026505 0.0003876 -0.0000715 + 13 14 + 1 -0.0001832 0.0002662 + 2 -0.0003265 0.0004009 + 3 0.0000943 0.0006120 + Max gradient component = 9.398E-03 + RMS gradient = 2.867E-03 + Gradient time: CPU 1.40 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5014063564 0.9768971525 -0.3832993159 + 2 C 0.7738603660 -0.0766705084 0.4762863210 + 3 C -0.7738542792 0.0766961684 0.4762850649 + 4 C -1.5014005627 -0.9768885310 -0.3832794399 + 5 H 2.5772702663 0.8362376032 -0.3313692227 + 6 H 1.2719819507 1.9732813764 -0.0180536833 + 7 H 1.2002618133 0.9198881678 -1.4254414425 + 8 H 1.1172516752 0.0595401262 1.5005234249 + 9 H 1.0650665369 -1.0813362699 0.1811059526 + 10 H -1.0650605508 1.0813560787 0.1810848812 + 11 H -1.1172452392 -0.0594941636 1.5005249856 + 12 H -1.2002563749 -0.9199002038 -1.4254227991 + 13 H -2.5772644549 -0.8362279523 -0.3313517681 + 14 H -1.2719760326 -1.9732655147 -0.0180141352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461324788 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 104.998 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.872918 0.019793 0.045002 0.078708 0.083217 0.084172 + 0.104001 0.104006 0.144547 0.159998 0.160578 0.226374 + 0.233577 0.276890 0.288922 0.350286 0.352120 0.352746 + 0.352906 0.352964 0.359309 1.185769 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001566 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00098425 + Step Taken. Stepsize is 0.201482 + + Maximum Tolerance Cnvgd? + Gradient 0.006372 0.000300 NO + Displacement 0.108190 0.001200 NO + Energy change -0.001882 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210781 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.81268931 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541705 + C ( 3) 2.585130 1.554698 + C ( 4) 3.567367 2.585130 1.541705 + H ( 5) 1.085999 2.173661 3.521873 4.439194 + H ( 6) 1.085882 2.173252 2.841235 4.070903 1.759508 + H ( 7) 1.086420 2.184843 2.843638 3.431303 1.760660 1.758864 + H ( 8) 2.148198 1.088457 2.163391 3.380027 2.483588 2.481420 + H ( 9) 2.164120 1.087743 2.185112 2.598666 2.478081 3.063591 + H ( 10) 2.598666 2.185112 1.087743 2.164120 3.660582 2.508203 + H ( 11) 3.380027 2.163391 1.088457 2.148198 4.222758 3.476751 + H ( 12) 3.431303 2.843638 2.184843 1.086420 4.257144 4.053799 + H ( 13) 4.439194 3.521873 2.173661 1.085999 5.389135 4.772398 + H ( 14) 4.070903 2.841235 2.173252 1.085882 4.772398 4.713606 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061571 + H ( 9) 2.543117 1.745278 + H ( 10) 2.715146 2.782287 3.007228 + H ( 11) 3.834674 2.263242 2.782287 1.745278 + H ( 12) 2.982485 3.834674 2.715146 2.543117 3.061571 + H ( 13) 4.257144 4.222758 3.660582 2.478081 2.483588 1.760660 + H ( 14) 4.053799 3.476751 2.508203 3.063591 2.481420 1.758864 + H ( 13) + H ( 14) 1.759508 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3324309107 1.82e-01 + 2 -155.4373097093 1.09e-02 + 3 -155.4604195191 2.83e-03 + 4 -155.4619063297 3.39e-04 + 5 -155.4619266024 1.81e-05 + 6 -155.4619266705 3.04e-06 + 7 -155.4619266721 3.77e-07 + 8 -155.4619266721 5.52e-08 + 9 -155.4619266721 6.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4619266721 + Total energy in the final basis set = -155.4619266721 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0316 -11.0316 -1.0254 -0.9413 -0.8319 -0.7547 + -0.5949 -0.5779 -0.5512 -0.5175 -0.4844 -0.4778 -0.4341 -0.4218 + -0.4144 + -- Virtual -- + 0.6041 0.6131 0.6344 0.6819 0.6938 0.7062 0.7403 0.7519 + 0.7780 0.7924 0.7931 0.8236 0.8429 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176967 + 2 C -0.096466 + 3 C -0.096466 + 4 C -0.176967 + 5 H 0.057025 + 6 H 0.056261 + 7 H 0.055797 + 8 H 0.051595 + 9 H 0.052755 + 10 H 0.052755 + 11 H 0.051595 + 12 H 0.055797 + 13 H 0.057025 + 14 H 0.056261 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0345 + Tot 0.0345 + Quadrupole Moments (Debye-Ang) + XX -26.9737 XY -0.2504 YY -26.8362 + XZ 0.0000 YZ 0.0000 ZZ -26.7047 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4696 XYZ 0.4941 + YYZ -0.4314 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.5107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -288.5416 XXXY -62.9646 XXYY -74.5593 + XYYY -63.4450 YYYY -135.5675 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.5108 XYZZ -20.9561 YYZZ -38.5004 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.2823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000150 -0.0008272 0.0008272 -0.0000150 -0.0001963 -0.0000722 + 2 0.0010245 -0.0039923 0.0039923 -0.0010244 -0.0001246 -0.0001168 + 3 0.0012244 -0.0027609 -0.0027610 0.0012244 0.0003270 0.0001574 + 7 8 9 10 11 12 + 1 0.0001541 -0.0010438 0.0011198 -0.0011198 0.0010438 -0.0001541 + 2 0.0005544 -0.0000208 0.0001020 -0.0001020 0.0000208 -0.0005544 + 3 -0.0003391 0.0006582 0.0007332 0.0007332 0.0006582 -0.0003391 + 13 14 + 1 0.0001963 0.0000722 + 2 0.0001246 0.0001168 + 3 0.0003269 0.0001574 + Max gradient component = 3.992E-03 + RMS gradient = 1.210E-03 + Gradient time: CPU 1.31 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4893878979 0.9814620984 -0.3770138304 + 2 C 0.7735293353 -0.0769829348 0.4855961146 + 3 C -0.7735232454 0.0770087794 0.4855948521 + 4 C -1.4893821020 -0.9814533523 -0.3769938680 + 5 H 2.5641763991 0.8280798745 -0.3506129696 + 6 H 1.2795808678 1.9791998999 -0.0033305413 + 7 H 1.1635114232 0.9327598447 -1.4122634403 + 8 H 1.1314880074 0.0175880801 1.5091490929 + 9 H 1.0540308292 -1.0723151714 0.1482277958 + 10 H -1.0540248543 1.0723343284 0.1482068995 + 11 H -1.1314815684 -0.0175419465 1.5091498269 + 12 H -1.1635059803 -0.9327716195 -1.4122445543 + 13 H -2.5641705942 -0.8280706050 -0.3505956812 + 14 H -1.2795749446 -1.9791837464 -0.0032908732 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461926672 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.840083 0.016631 0.045002 0.078550 0.083344 0.083984 + 0.104006 0.104226 0.142107 0.160007 0.163909 0.208143 + 0.238355 0.278373 0.288069 0.350488 0.352100 0.352842 + 0.353419 0.357902 1.235120 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000953 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017024 + Step Taken. Stepsize is 0.073021 + + Maximum Tolerance Cnvgd? + Gradient 0.005048 0.000300 NO + Displacement 0.034392 0.001200 NO + Energy change -0.000602 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.088803 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.82907964 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541710 + C ( 3) 2.584695 1.556569 + C ( 4) 3.565087 2.584695 1.541710 + H ( 5) 1.086311 2.177181 3.524514 4.435387 + H ( 6) 1.085858 2.174646 2.845595 4.074938 1.759896 + H ( 7) 1.086103 2.179683 2.831691 3.417976 1.759836 1.759518 + H ( 8) 2.149919 1.088104 2.173921 3.383185 2.488815 2.487816 + H ( 9) 2.160085 1.087646 2.180146 2.585435 2.478748 3.061840 + H ( 10) 2.585435 2.180146 1.087646 2.160085 3.650565 2.505722 + H ( 11) 3.383185 2.173921 1.088104 2.149919 4.234818 3.479301 + H ( 12) 3.417976 2.831691 2.179683 1.086103 4.237157 4.049534 + H ( 13) 4.435387 3.524514 2.177181 1.086311 5.384712 4.776314 + H ( 14) 4.074938 2.845595 2.174646 1.085858 4.776314 4.720930 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059038 + H ( 9) 2.530023 1.746420 + H ( 10) 2.684211 2.795473 2.991635 + H ( 11) 3.824665 2.287749 2.795473 1.746420 + H ( 12) 2.960702 3.824665 2.684211 2.530023 3.059038 + H ( 13) 4.237157 4.234818 3.650565 2.478748 2.488815 1.759836 + H ( 14) 4.049534 3.479301 2.505722 3.061840 2.487816 1.759518 + H ( 13) + H ( 14) 1.759896 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3308849340 1.82e-01 + 2 -155.4373821516 1.09e-02 + 3 -155.4604967966 2.83e-03 + 4 -155.4619840897 3.37e-04 + 5 -155.4620042088 1.81e-05 + 6 -155.4620042766 3.06e-06 + 7 -155.4620042782 3.71e-07 + 8 -155.4620042782 5.24e-08 + 9 -155.4620042782 6.56e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.18s wall 0.00s + SCF energy in the final basis set = -155.4620042782 + Total energy in the final basis set = -155.4620042782 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0253 -0.9413 -0.8314 -0.7551 + -0.5959 -0.5776 -0.5508 -0.5178 -0.4838 -0.4777 -0.4329 -0.4228 + -0.4152 + -- Virtual -- + 0.6017 0.6136 0.6358 0.6825 0.6938 0.7067 0.7396 0.7526 + 0.7785 0.7914 0.7919 0.8228 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176942 + 2 C -0.096552 + 3 C -0.096552 + 4 C -0.176942 + 5 H 0.057040 + 6 H 0.056263 + 7 H 0.055761 + 8 H 0.051871 + 9 H 0.052558 + 10 H 0.052558 + 11 H 0.051871 + 12 H 0.055761 + 13 H 0.057040 + 14 H 0.056263 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9578 XY -0.2363 YY -26.8531 + XZ 0.0000 YZ 0.0000 ZZ -26.7090 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5433 XYZ 0.5037 + YYZ -0.4960 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6573 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.7951 XXXY -62.8612 XXYY -74.5030 + XYYY -63.3351 YYYY -135.8427 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.3188 XYZZ -20.9959 YYZZ -38.5459 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3348 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003285 0.0000337 -0.0000337 -0.0003285 0.0001723 -0.0000121 + 2 0.0009224 -0.0020051 0.0020051 -0.0009223 0.0001557 -0.0001386 + 3 0.0013328 -0.0014696 -0.0014697 0.0013328 -0.0001279 0.0001825 + 7 8 9 10 11 12 + 1 0.0000263 -0.0000304 0.0002647 -0.0002647 0.0000304 -0.0000263 + 2 -0.0000367 -0.0001198 0.0003062 -0.0003062 0.0001198 0.0000367 + 3 0.0000546 0.0000528 -0.0000252 -0.0000252 0.0000528 0.0000546 + 13 14 + 1 -0.0001723 0.0000121 + 2 -0.0001557 0.0001386 + 3 -0.0001279 0.0001825 + Max gradient component = 2.005E-03 + RMS gradient = 6.629E-04 + Gradient time: CPU 1.48 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4867969568 0.9833178573 -0.3737038967 + 2 C 0.7744859444 -0.0768205626 0.4897714577 + 3 C -0.7744798530 0.0768464900 0.4897701988 + 4 C -1.4867911598 -0.9833090456 -0.3736838985 + 5 H 2.5618870274 0.8279719103 -0.3626755241 + 6 H 1.2837949704 1.9808346643 0.0042339443 + 7 H 1.1475059199 0.9352350125 -1.4043291793 + 8 H 1.1438654516 0.0053715978 1.5099550814 + 9 H 1.0463601653 -1.0689181553 0.1365003680 + 10 H -1.0463541944 1.0689370799 0.1364795365 + 11 H -1.1438590124 -0.0053254483 1.5099555774 + 12 H -1.1475004743 -0.9352466300 -1.4043102496 + 13 H -2.5618812267 -0.8279628800 -0.3626582386 + 14 H -1.2837890447 -1.9808183609 0.0042736461 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462004278 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017852 0.044985 0.077614 0.083393 0.083682 0.105636 + 0.137278 0.160042 0.172605 0.191527 0.243360 0.287393 + 0.291863 0.350680 0.352018 0.352842 0.355991 0.357590 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001050 + Step Taken. Stepsize is 0.008110 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.004950 0.001200 NO + Energy change -0.000078 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015913 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.87981963 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541669 + C ( 3) 2.582095 1.555122 + C ( 4) 3.561370 2.582095 1.541669 + H ( 5) 1.086126 2.175628 3.521128 4.430517 + H ( 6) 1.085926 2.175849 2.844298 4.072720 1.760091 + H ( 7) 1.086183 2.179873 2.829434 3.414014 1.759936 1.759188 + H ( 8) 2.149725 1.088078 2.173025 3.381555 2.487153 2.488911 + H ( 9) 2.161759 1.087885 2.178147 2.580835 2.479221 3.064038 + H ( 10) 2.580835 2.178147 1.087885 2.161759 3.645636 2.501578 + H ( 11) 3.381555 2.173025 1.088078 2.149725 4.232392 3.479150 + H ( 12) 3.414014 2.829434 2.179873 1.086183 4.231914 4.046855 + H ( 13) 4.430517 3.521128 2.175628 1.086126 5.379077 4.772585 + H ( 14) 4.072720 2.844298 2.175849 1.085926 4.772585 4.720281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059070 + H ( 9) 2.531516 1.746913 + H ( 10) 2.680383 2.793395 2.989856 + H ( 11) 3.823079 2.287588 2.793395 1.746913 + H ( 12) 2.956208 3.823079 2.680383 2.531516 3.059070 + H ( 13) 4.231914 4.232392 3.645636 2.479221 2.487153 1.759936 + H ( 14) 4.046855 3.479150 2.501578 3.064038 2.488911 1.759188 + H ( 13) + H ( 14) 1.760091 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3327590229 1.82e-01 + 2 -155.4373988667 1.09e-02 + 3 -155.4605020574 2.83e-03 + 4 -155.4619880501 3.37e-04 + 5 -155.4620081328 1.81e-05 + 6 -155.4620082002 3.03e-06 + 7 -155.4620082017 3.69e-07 + 8 -155.4620082018 5.21e-08 + 9 -155.4620082018 6.53e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.15s wall 0.00s + SCF energy in the final basis set = -155.4620082018 + Total energy in the final basis set = -155.4620082018 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0317 -11.0317 -1.0256 -0.9412 -0.8315 -0.7551 + -0.5960 -0.5777 -0.5508 -0.5177 -0.4837 -0.4780 -0.4332 -0.4226 + -0.4150 + -- Virtual -- + 0.6025 0.6133 0.6363 0.6820 0.6934 0.7070 0.7396 0.7529 + 0.7788 0.7915 0.7919 0.8229 0.8437 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176928 + 2 C -0.096527 + 3 C -0.096527 + 4 C -0.176928 + 5 H 0.057014 + 6 H 0.056296 + 7 H 0.055727 + 8 H 0.051859 + 9 H 0.052559 + 10 H 0.052559 + 11 H 0.051859 + 12 H 0.055727 + 13 H 0.057014 + 14 H 0.056296 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0268 + Tot 0.0268 + Quadrupole Moments (Debye-Ang) + XX -26.9702 XY -0.2362 YY -26.8440 + XZ 0.0000 YZ 0.0000 ZZ -26.7110 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5387 XYZ 0.5048 + YYZ -0.5020 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6643 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.2094 XXXY -62.7692 XXYY -74.3954 + XYYY -63.1942 YYYY -135.7825 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2169 XYZZ -20.9568 YYZZ -38.5533 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3781 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000448 -0.0004553 0.0004553 -0.0000448 -0.0000492 0.0000272 + 2 0.0012718 -0.0020924 0.0020924 -0.0012718 -0.0000488 0.0000413 + 3 0.0015550 -0.0015869 -0.0015869 0.0015550 0.0000269 -0.0000123 + 7 8 9 10 11 12 + 1 -0.0000188 -0.0000814 -0.0000225 0.0000225 0.0000814 0.0000188 + 2 0.0000361 -0.0000598 -0.0000689 0.0000689 0.0000598 -0.0000361 + 3 -0.0000091 0.0000423 -0.0000159 -0.0000159 0.0000423 -0.0000091 + 13 14 + 1 0.0000492 -0.0000272 + 2 0.0000488 -0.0000413 + 3 0.0000269 -0.0000123 + Max gradient component = 2.092E-03 + RMS gradient = 7.293E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4846929661 0.9831288997 -0.3738175083 + 2 C 0.7737028606 -0.0773803999 0.4902181061 + 3 C -0.7736967690 0.0774063361 0.4902168358 + 4 C -1.4846871691 -0.9831200903 -0.3737975145 + 5 H 2.5594068434 0.8264839283 -0.3628058133 + 6 H 1.2824983624 1.9812878632 0.0030537095 + 7 H 1.1449107421 0.9348615976 -1.4043573189 + 8 H 1.1437846090 0.0053518793 1.5100753118 + 9 H 1.0435082994 -1.0704605438 0.1373858034 + 10 H -1.0435023282 1.0704794860 0.1373649402 + 11 H -1.1437781698 -0.0053057274 1.5100758074 + 12 H -1.1449052965 -0.9348732156 -1.4043383975 + 13 H -2.5594010427 -0.8264749006 -0.3627885582 + 14 H -1.2824924371 -1.9812715832 0.0030934199 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008202 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017200 0.044261 0.077108 0.083312 0.083624 0.108759 + 0.133861 0.160055 0.174559 0.190103 0.244459 0.286723 + 0.338398 0.350694 0.352112 0.352830 0.357149 0.405550 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000119 + Step Taken. Stepsize is 0.004106 + + Maximum Tolerance Cnvgd? + Gradient 0.000426 0.000300 NO + Displacement 0.002616 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006088 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.86478144 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666973 1.82e-01 + 2 -155.4373967006 1.09e-02 + 3 -155.4605023109 2.83e-03 + 4 -155.4619886609 3.37e-04 + 5 -155.4620087441 1.81e-05 + 6 -155.4620088115 3.04e-06 + 7 -155.4620088131 3.69e-07 + 8 -155.4620088132 5.22e-08 + 9 -155.4620088131 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 1.00s + SCF energy in the final basis set = -155.4620088131 + Total energy in the final basis set = -155.4620088131 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.35 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008813 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 105.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017075 0.041145 0.077158 0.083306 0.083622 0.110969 + 0.133903 0.159990 0.170897 0.189209 0.242376 0.286954 + 0.346813 0.351215 0.352170 0.352824 0.357171 0.421526 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000009 + Step Taken. Stepsize is 0.001314 + + Maximum Tolerance Cnvgd? + Gradient 0.000049 0.000300 YES + Displacement 0.000838 0.001200 YES + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Final energy is -155.462008813148 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087829 +H 1 1.088079 2 106.801387 +C 1 1.541637 2 109.384900 3 117.096312 0 +H 4 1.085896 1 110.587860 2 -176.176286 0 +H 4 1.086154 1 110.591986 2 -56.266384 0 +H 4 1.086183 1 110.912744 2 63.807773 0 +C 1 1.555681 2 109.752102 3 -118.399576 0 +H 8 1.087829 1 109.752102 2 -139.761782 0 +H 8 1.088079 1 109.319720 2 103.408633 0 +C 8 1.541637 1 113.000734 2 -17.380900 0 +H 11 1.085896 8 110.587860 1 61.237815 0 +H 11 1.086154 8 110.591986 1 -178.852284 0 +H 11 1.086183 8 110.912744 1 -58.778127 0 +$end + +PES scan, value: 105.0000 energy: -155.4620088131 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541637 + C ( 3) 2.582832 1.555681 + C ( 4) 3.562308 2.582832 1.541637 + H ( 5) 1.086154 2.175827 3.521995 4.431855 + H ( 6) 1.085896 2.175581 2.844446 4.072931 1.760092 + H ( 7) 1.086183 2.179874 2.830422 3.415258 1.759901 1.759201 + H ( 8) 2.149098 1.088079 2.173496 3.382416 2.486577 2.488009 + H ( 9) 2.161776 1.087829 2.178842 2.582257 2.479495 3.063847 + H ( 10) 2.582257 2.178842 1.087829 2.161776 3.647020 2.502221 + H ( 11) 3.382416 2.173496 1.088079 2.149098 4.233208 3.479817 + H ( 12) 3.415258 2.830422 2.179874 1.086183 4.233830 4.047199 + H ( 13) 4.431855 3.521995 2.175827 1.086154 5.380666 4.773216 + H ( 14) 4.072931 2.844446 2.175581 1.085896 4.773216 4.719995 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.058632 + H ( 9) 2.531667 1.746872 + H ( 10) 2.682441 2.793482 2.990856 + H ( 11) 3.824144 2.288257 2.793482 1.746872 + H ( 12) 2.957674 3.824144 2.682441 2.531667 3.058632 + H ( 13) 4.233830 4.233208 3.647020 2.479495 2.486577 1.759901 + H ( 14) 4.047199 3.479817 2.502221 3.063847 2.488009 1.759201 + H ( 13) + H ( 14) 1.760092 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000055 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3321666918 1.82e-01 + 2 -155.4373966951 1.09e-02 + 3 -155.4605023053 2.83e-03 + 4 -155.4619886554 3.37e-04 + 5 -155.4620087385 1.81e-05 + 6 -155.4620088060 3.04e-06 + 7 -155.4620088076 3.69e-07 + 8 -155.4620088076 5.22e-08 + 9 -155.4620088076 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4620088076 + Total energy in the final basis set = -155.4620088076 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0317 -11.0317 -1.0255 -0.9412 -0.8314 -0.7551 + -0.5959 -0.5777 -0.5508 -0.5177 -0.4836 -0.4780 -0.4332 -0.4225 + -0.4150 + -- Virtual -- + 0.6024 0.6133 0.6362 0.6821 0.6934 0.7069 0.7396 0.7528 + 0.7787 0.7915 0.7919 0.8229 0.8435 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176941 + 2 C -0.096524 + 3 C -0.096524 + 4 C -0.176941 + 5 H 0.057022 + 6 H 0.056301 + 7 H 0.055716 + 8 H 0.051852 + 9 H 0.052574 + 10 H 0.052574 + 11 H 0.051852 + 12 H 0.055716 + 13 H 0.057022 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0271 + Tot 0.0271 + Quadrupole Moments (Debye-Ang) + XX -26.9665 XY -0.2362 YY -26.8444 + XZ 0.0000 YZ 0.0000 ZZ -26.7126 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.5348 XYZ 0.5055 + YYZ -0.4990 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.6623 + Hexadecapole Moments (Debye-Ang^3) + XXXX -287.3943 XXXY -62.7889 XXYY -74.4262 + XYYY -63.2279 YYYY -135.7731 XXXZ 0.0006 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0002 + XXZZ -64.2489 XYZZ -20.9630 YYZZ -38.5503 + XZZZ 0.0006 YZZZ 0.0003 ZZZZ -80.3709 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001243 -0.0001861 0.0001861 -0.0001243 -0.0000135 0.0000159 + 2 0.0012549 -0.0022171 0.0022170 -0.0012549 -0.0000201 0.0000022 + 3 0.0016554 -0.0016695 -0.0016696 0.0016554 -0.0000048 0.0000030 + 7 8 9 10 11 12 + 1 -0.0000186 -0.0000080 0.0000253 -0.0000253 0.0000080 0.0000186 + 2 0.0000180 0.0000028 -0.0000103 0.0000103 -0.0000028 -0.0000180 + 3 -0.0000026 -0.0000002 0.0000189 0.0000189 -0.0000002 -0.0000026 + 13 14 + 1 0.0000135 -0.0000159 + 2 0.0000201 -0.0000022 + 3 -0.0000048 0.0000030 + Max gradient component = 2.217E-03 + RMS gradient = 7.582E-04 + Gradient time: CPU 1.28 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4853030926 0.9830571566 -0.3738601803 + 2 C 0.7739910749 -0.0773076131 0.4900295876 + 3 C -0.7739849834 0.0773335456 0.4900283188 + 4 C -1.4852972957 -0.9830483480 -0.3738401877 + 5 H 2.5601098048 0.8268930437 -0.3622751513 + 6 H 1.2824665632 1.9811382213 0.0027841059 + 7 H 1.1461647809 0.9344844207 -1.4045978806 + 8 H 1.1441144267 0.0063094674 1.5098003128 + 9 H 1.0442409558 -1.0704443214 0.1378714869 + 10 H -1.0442349844 1.0704632732 0.1378506243 + 11 H -1.1441079875 -0.0062633210 1.5098008275 + 12 H -1.1461593354 -0.9344960436 -1.4045789662 + 13 H -2.5601040039 -0.8268840054 -0.3622578878 + 14 H -1.2824606379 -1.9811219467 0.0028238134 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462008808 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 105.000 120.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053585 0.078289 0.083219 + 0.083219 0.083467 0.083467 0.103979 0.121299 0.160000 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219557 + 0.219557 0.271738 0.283744 0.283744 0.350356 0.350356 + 0.350648 0.350648 0.352575 0.352575 0.352609 0.352609 + 0.352913 0.352913 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03601582 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03043925 + Step Taken. Stepsize is 0.253329 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253328 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.876107 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.56144950 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541657 + C ( 3) 2.580629 1.555618 + C ( 4) 3.688485 2.580629 1.541657 + H ( 5) 1.086169 2.175944 3.520424 4.543563 + H ( 6) 1.085896 2.175548 2.821100 4.174036 1.760090 + H ( 7) 1.086173 2.179862 2.848097 3.641772 1.759877 1.759219 + H ( 8) 2.070972 1.088082 2.173500 3.339670 2.404336 2.389569 + H ( 9) 2.233955 1.087815 2.174119 2.555305 2.559478 3.113382 + H ( 10) 2.555305 2.174119 1.087815 2.233955 3.622625 2.478217 + H ( 11) 3.339670 2.173500 1.088082 2.070972 4.191925 3.387624 + H ( 12) 3.641772 2.848097 2.179862 1.086173 4.444029 4.278185 + H ( 13) 4.543563 3.520424 2.175944 1.086169 5.480389 4.862038 + H ( 14) 4.174036 2.821100 2.175548 1.085896 4.862038 4.766518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.000354 + H ( 9) 2.624704 1.749120 + H ( 10) 2.643646 2.787971 2.984247 + H ( 11) 3.811468 2.288781 2.787971 1.749120 + H ( 12) 3.303741 3.811468 2.643646 2.624704 3.000354 + H ( 13) 4.444029 4.191925 3.622625 2.559478 2.404336 1.759877 + H ( 14) 4.278185 3.387624 2.478217 3.113382 2.389569 1.759219 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3359202494 1.82e-01 + 2 -155.4311971137 1.09e-02 + 3 -155.4543096306 2.83e-03 + 4 -155.4557980441 3.33e-04 + 5 -155.4558176762 1.83e-05 + 6 -155.4558177453 3.22e-06 + 7 -155.4558177472 4.26e-07 + 8 -155.4558177473 6.85e-08 + 9 -155.4558177473 7.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.07s wall 0.00s + SCF energy in the final basis set = -155.4558177473 + Total energy in the final basis set = -155.4558177473 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0361 -11.0320 -11.0320 -1.0255 -0.9426 -0.8297 -0.7555 + -0.5962 -0.5788 -0.5498 -0.5210 -0.4843 -0.4727 -0.4429 -0.4156 + -0.4098 + -- Virtual -- + 0.5938 0.6071 0.6522 0.6756 0.6803 0.7135 0.7410 0.7528 + 0.7751 0.7905 0.7946 0.8371 0.8399 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176168 + 2 C -0.097977 + 3 C -0.097977 + 4 C -0.176168 + 5 H 0.057058 + 6 H 0.057798 + 7 H 0.053979 + 8 H 0.050537 + 9 H 0.054772 + 10 H 0.054772 + 11 H 0.050537 + 12 H 0.053979 + 13 H 0.057058 + 14 H 0.057798 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0764 + Tot 0.0764 + Quadrupole Moments (Debye-Ang) + XX -26.9670 XY -0.1574 YY -26.6496 + XZ 0.0000 YZ -0.0000 ZZ -26.8597 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.1535 XYZ 0.6154 + YYZ 0.0494 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1674 XXXY -67.6198 XXYY -78.1104 + XYYY -68.4137 YYYY -146.6305 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.3057 XYZZ -22.3709 YYZZ -37.9172 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -70.1375 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000318 -0.0011701 0.0011701 -0.0000318 -0.0000474 0.0011868 + 2 0.0091162 -0.0144028 0.0144024 -0.0091158 -0.0001022 0.0015562 + 3 0.0167554 -0.0195029 -0.0195032 0.0167556 -0.0000375 -0.0012536 + 7 8 9 10 11 12 + 1 -0.0012919 0.0057443 -0.0064188 0.0064188 -0.0057443 0.0012919 + 2 -0.0018632 0.0097339 -0.0054403 0.0054405 -0.0097340 0.0018632 + 3 0.0009531 -0.0041215 0.0072071 0.0072070 -0.0041213 0.0009531 + 13 14 + 1 0.0000474 -0.0011868 + 2 0.0001022 -0.0015562 + 3 -0.0000375 -0.0012536 + Max gradient component = 1.950E-02 + RMS gradient = 7.659E-03 + Gradient time: CPU 1.47 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5276453130 1.0332228354 -0.3261721452 + 2 C 0.7708979401 -0.1034672192 0.3893522253 + 3 C -0.7708918829 0.1034911560 0.3893504369 + 4 C -1.5276394998 -1.0332130815 -0.3261511438 + 5 H 2.5998854120 0.8656125311 -0.2817823879 + 6 H 1.3130382672 1.9889443725 0.1425595493 + 7 H 1.2366116569 1.0952001304 -1.3707916588 + 8 H 1.1439880224 -0.0304482470 1.4088597260 + 9 H 1.0005502236 -1.1069414140 0.0377253798 + 10 H -1.0005442864 1.1069583806 0.0377037789 + 11 H -1.1439816176 0.0304923926 1.4088595121 + 12 H -1.2366061999 -1.0952110831 -1.3707695278 + 13 H -2.5998795837 -0.8656018973 -0.2817643433 + 14 H -1.3130322942 -1.9889253272 0.1425994219 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.455817747 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.515 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932113 0.045000 0.061505 0.078442 0.083219 0.083266 + 0.083467 0.083856 0.103980 0.103982 0.148440 0.160000 + 0.185446 0.219557 0.219585 0.272236 0.283744 0.284239 + 0.350356 0.350467 0.351294 0.352575 0.352609 0.352609 + 0.352696 0.352913 0.353125 1.083324 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058708 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00409202 + Step Taken. Stepsize is 0.167927 + + Maximum Tolerance Cnvgd? + Gradient 0.027509 0.000300 NO + Displacement 0.126826 0.001200 NO + Energy change 0.006191 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.183859 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.39892691 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.543129 + C ( 3) 2.585356 1.557726 + C ( 4) 3.699389 2.585356 1.543129 + H ( 5) 1.086205 2.177460 3.524694 4.556007 + H ( 6) 1.085339 2.164346 2.810407 4.170949 1.761066 + H ( 7) 1.086803 2.193854 2.868609 3.674640 1.758544 1.759244 + H ( 8) 2.098999 1.089253 2.160051 3.319144 2.434337 2.405510 + H ( 9) 2.210268 1.086552 2.193609 2.584656 2.531408 3.087500 + H ( 10) 2.584656 2.193609 1.086552 2.210268 3.652051 2.504936 + H ( 11) 3.319144 2.160051 1.089253 2.098999 4.168351 3.340863 + H ( 12) 3.674640 2.868609 2.193854 1.086803 4.479684 4.301424 + H ( 13) 4.556007 3.524694 2.177460 1.086205 5.493374 4.860210 + H ( 14) 4.170949 2.810407 2.164346 1.085339 4.860210 4.746768 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.030611 + H ( 9) 2.613694 1.746014 + H ( 10) 2.671882 2.813743 2.999338 + H ( 11) 3.813008 2.240789 2.813743 1.746014 + H ( 12) 3.359997 3.813008 2.671882 2.613694 3.030611 + H ( 13) 4.479684 4.168351 3.652051 2.531408 2.434337 1.758544 + H ( 14) 4.301424 3.340863 2.504936 3.087500 2.405510 1.759244 + H ( 13) + H ( 14) 1.761066 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000097 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3272570146 1.81e-01 + 2 -155.4336900366 1.09e-02 + 3 -155.4568133676 2.83e-03 + 4 -155.4583047297 3.37e-04 + 5 -155.4583248364 1.84e-05 + 6 -155.4583249052 3.28e-06 + 7 -155.4583249071 3.86e-07 + 8 -155.4583249071 5.81e-08 + 9 -155.4583249071 7.21e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4583249071 + Total energy in the final basis set = -155.4583249071 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0317 -11.0317 -1.0246 -0.9421 -0.8299 -0.7559 + -0.5950 -0.5766 -0.5515 -0.5199 -0.4812 -0.4772 -0.4402 -0.4147 + -0.4141 + -- Virtual -- + 0.6017 0.6071 0.6396 0.6807 0.6842 0.7094 0.7427 0.7498 + 0.7720 0.7919 0.7938 0.8356 0.8408 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176367 + 2 C -0.097267 + 3 C -0.097267 + 4 C -0.176367 + 5 H 0.056861 + 6 H 0.057092 + 7 H 0.054717 + 8 H 0.050578 + 9 H 0.054386 + 10 H 0.054386 + 11 H 0.050578 + 12 H 0.054717 + 13 H 0.056861 + 14 H 0.057092 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0729 + Tot 0.0729 + Quadrupole Moments (Debye-Ang) + XX -26.9832 XY -0.2328 YY -26.7567 + XZ 0.0000 YZ 0.0000 ZZ -26.7456 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0197 XYZ 0.5212 + YYZ -0.0108 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4993 + Hexadecapole Moments (Debye-Ang^3) + XXXX -300.1748 XXXY -68.0445 XXYY -78.5563 + XYYY -68.8702 YYYY -147.2810 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0003 + XXZZ -64.5626 XYZZ -22.3639 YYZZ -37.7199 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.7061 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002403 -0.0013070 0.0013070 -0.0002403 -0.0000295 -0.0002576 + 2 0.0059585 -0.0147759 0.0147757 -0.0059583 -0.0001585 -0.0003086 + 3 0.0093506 -0.0140566 -0.0140568 0.0093507 -0.0003615 0.0000184 + 7 8 9 10 11 12 + 1 0.0003312 0.0019448 -0.0017189 0.0017189 -0.0019448 -0.0003312 + 2 0.0002267 0.0065642 -0.0024999 0.0025000 -0.0065642 -0.0002267 + 3 -0.0003151 -0.0005771 0.0059413 0.0059412 -0.0005770 -0.0003151 + 13 14 + 1 0.0000295 0.0002576 + 2 0.0001585 0.0003086 + 3 -0.0003615 0.0000184 + Max gradient component = 1.478E-02 + RMS gradient = 5.490E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5338523325 1.0337724337 -0.3251973846 + 2 C 0.7718105034 -0.1045875175 0.3852078221 + 3 C -0.7718044476 0.1046113721 0.3852060119 + 4 C -1.5338465190 -1.0337626605 -0.3251763701 + 5 H 2.6059778115 0.8678671072 -0.2716749693 + 6 H 1.3093419453 1.9795510705 0.1575643930 + 7 H 1.2574573778 1.1140872429 -1.3731937818 + 8 H 1.1187270382 -0.0611373488 1.4168246357 + 9 H 1.0283035193 -1.0915986357 0.0102200091 + 10 H -1.0282975915 1.0916150571 0.0101987218 + 11 H -1.1187206307 0.0611816523 1.4168238049 + 12 H -1.2574519216 -1.1140982432 -1.3731712693 + 13 H -2.6059719798 -0.8678562731 -0.2716568780 + 14 H -1.3093359673 -1.9795317278 0.1576040782 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458324907 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 23 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912904 0.032098 0.045003 0.078295 0.083269 0.084137 + 0.103980 0.103982 0.132211 0.132351 0.159998 0.160000 + 0.208437 0.229296 0.273058 0.288307 0.350503 0.352015 + 0.352608 0.352609 0.352788 0.359361 1.115355 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000032 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00325212 + Step Taken. Stepsize is 0.297797 + + Maximum Tolerance Cnvgd? + Gradient 0.008366 0.000300 NO + Displacement 0.196895 0.001200 NO + Energy change -0.002507 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.244209 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.31998800 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.593436 1.558024 + C ( 4) 3.712384 2.593436 1.541915 + H ( 5) 1.086272 2.176309 3.530535 4.562929 + H ( 6) 1.085906 2.168151 2.835040 4.197677 1.759248 + H ( 7) 1.086151 2.186943 2.863403 3.678612 1.761185 1.759420 + H ( 8) 2.134152 1.088325 2.156490 3.299095 2.470575 2.456821 + H ( 9) 2.172260 1.087079 2.197508 2.598899 2.488250 3.065119 + H ( 10) 2.598899 2.197508 1.087079 2.172260 3.667787 2.559934 + H ( 11) 3.299095 2.156490 1.088325 2.134152 4.153943 3.318229 + H ( 12) 3.678612 2.863403 2.186943 1.086151 4.472932 4.321501 + H ( 13) 4.562929 3.530535 2.176309 1.086272 5.496499 4.882573 + H ( 14) 4.197677 2.835040 2.168151 1.085906 4.882573 4.781225 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.052432 + H ( 9) 2.559806 1.743551 + H ( 10) 2.647140 2.856084 2.976007 + H ( 11) 3.784281 2.225156 2.856084 1.743551 + H ( 12) 3.360154 3.784281 2.647140 2.559806 3.052432 + H ( 13) 4.472932 4.153943 3.667787 2.488250 2.470575 1.761185 + H ( 14) 4.321501 3.318229 2.559934 3.065119 2.456821 1.759420 + H ( 13) + H ( 14) 1.759248 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3290654074 1.82e-01 + 2 -155.4358203391 1.09e-02 + 3 -155.4589492658 2.83e-03 + 4 -155.4604392422 3.38e-04 + 5 -155.4604594212 1.85e-05 + 6 -155.4604594902 3.33e-06 + 7 -155.4604594922 3.75e-07 + 8 -155.4604594922 5.48e-08 + 9 -155.4604594922 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4604594922 + Total energy in the final basis set = -155.4604594922 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0370 -11.0317 -11.0317 -1.0244 -0.9423 -0.8303 -0.7560 + -0.5969 -0.5721 -0.5526 -0.5215 -0.4801 -0.4793 -0.4346 -0.4205 + -0.4142 + -- Virtual -- + 0.6016 0.6098 0.6344 0.6819 0.6906 0.7099 0.7436 0.7492 + 0.7736 0.7921 0.7936 0.8271 0.8462 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176655 + 2 C -0.097062 + 3 C -0.097062 + 4 C -0.176655 + 5 H 0.057104 + 6 H 0.056369 + 7 H 0.055775 + 8 H 0.051286 + 9 H 0.053183 + 10 H 0.053183 + 11 H 0.051286 + 12 H 0.055775 + 13 H 0.057104 + 14 H 0.056369 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0482 + Tot 0.0482 + Quadrupole Moments (Debye-Ang) + XX -26.9637 XY -0.2657 YY -26.8782 + XZ 0.0000 YZ 0.0000 ZZ -26.6479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2059 XYZ 0.4811 + YYZ -0.1874 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.7117 + Hexadecapole Moments (Debye-Ang^3) + XXXX -301.1651 XXXY -68.8056 XXYY -78.9135 + XYYY -69.3179 YYYY -148.3749 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0003 YYYZ 0.0004 + XXZZ -64.7189 XYZZ -22.7182 YYZZ -37.7051 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3068 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0010573 -0.0012351 0.0012351 -0.0010573 0.0001484 -0.0002544 + 2 0.0008120 -0.0060013 0.0060011 -0.0008120 0.0002335 -0.0004456 + 3 0.0019801 -0.0061495 -0.0061496 0.0019801 0.0001374 0.0006164 + 7 8 9 10 11 12 + 1 0.0001826 -0.0012546 0.0015904 -0.0015904 0.0012546 -0.0001826 + 2 0.0005064 0.0023395 -0.0003217 0.0003218 -0.0023394 -0.0005064 + 3 0.0000320 0.0005641 0.0028195 0.0028195 0.0005641 0.0000321 + 13 14 + 1 -0.0001484 0.0002544 + 2 -0.0002335 0.0004456 + 3 0.0001374 0.0006164 + Max gradient component = 6.150E-03 + RMS gradient = 2.183E-03 + Gradient time: CPU 1.51 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5371276425 1.0405318618 -0.3165299802 + 2 C 0.7729438305 -0.0970579926 0.3901628060 + 3 C -0.7729377731 0.0970819455 0.3901611454 + 4 C -1.5371218261 -1.0405219168 -0.3165088307 + 5 H 2.6083713949 0.8656197198 -0.2737489899 + 6 H 1.3287613496 1.9873271163 0.1727087407 + 7 H 1.2464610693 1.1264941115 -1.3595290539 + 8 H 1.1067088483 -0.1141394228 1.4259044255 + 9 H 1.0468865701 -1.0574371426 -0.0392173602 + 10 H -1.0468806591 1.0574525841 -0.0392379640 + 11 H -1.1067024377 0.1141839062 1.4259025399 + 12 H -1.2464556085 -1.1265048409 -1.3595062994 + 13 H -2.6083655638 -0.8656089268 -0.2737309423 + 14 H -1.3287553663 -1.9873074734 0.1727485866 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.460459492 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 119.998 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 22 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.871647 0.019505 0.045014 0.078591 0.083292 0.084179 + 0.103981 0.103982 0.144613 0.159998 0.160310 0.227736 + 0.230355 0.273891 0.288570 0.350583 0.352125 0.352609 + 0.352632 0.352788 0.359318 1.190048 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001745 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00109826 + Step Taken. Stepsize is 0.214859 + + Maximum Tolerance Cnvgd? + Gradient 0.006745 0.000300 NO + Displacement 0.112936 0.001200 NO + Energy change -0.002135 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.214351 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.44471648 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541867 + C ( 3) 2.585937 1.557136 + C ( 4) 3.700429 2.585937 1.541867 + H ( 5) 1.086054 2.174214 3.523547 4.542801 + H ( 6) 1.085968 2.174853 2.843974 4.204642 1.759429 + H ( 7) 1.086314 2.182979 2.840100 3.652859 1.760901 1.758930 + H ( 8) 2.154019 1.088278 2.168962 3.287733 2.488363 2.492996 + H ( 9) 2.156965 1.087689 2.187634 2.572213 2.471470 3.059650 + H ( 10) 2.572213 2.187634 1.087689 2.156965 3.642651 2.569318 + H ( 11) 3.287733 2.168962 1.088278 2.154019 4.155664 3.307259 + H ( 12) 3.652859 2.840100 2.182979 1.086314 4.428554 4.319262 + H ( 13) 4.542801 3.523547 2.174214 1.086054 5.471647 4.884097 + H ( 14) 4.204642 2.843974 2.174853 1.085968 4.884097 4.799261 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064340 + H ( 9) 2.530667 1.744150 + H ( 10) 2.583608 2.887306 2.936043 + H ( 11) 3.753799 2.260871 2.887306 1.744150 + H ( 12) 3.326376 3.753799 2.583608 2.530667 3.064340 + H ( 13) 4.428554 4.155664 3.642651 2.471470 2.488363 1.760901 + H ( 14) 4.319262 3.307259 2.569318 3.059650 2.492996 1.758930 + H ( 13) + H ( 14) 1.759429 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3294114113 1.82e-01 + 2 -155.4365037833 1.09e-02 + 3 -155.4596226145 2.83e-03 + 4 -155.4611112138 3.36e-04 + 5 -155.4611312021 1.83e-05 + 6 -155.4611312703 3.29e-06 + 7 -155.4611312722 3.77e-07 + 8 -155.4611312722 5.65e-08 + 9 -155.4611312722 6.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.17s wall 1.00s + SCF energy in the final basis set = -155.4611312722 + Total energy in the final basis set = -155.4611312722 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0317 -11.0317 -1.0248 -0.9419 -0.8297 -0.7567 + -0.5987 -0.5696 -0.5525 -0.5217 -0.4803 -0.4795 -0.4323 -0.4240 + -0.4135 + -- Virtual -- + 0.6002 0.6126 0.6339 0.6809 0.6919 0.7120 0.7437 0.7505 + 0.7745 0.7898 0.7924 0.8237 0.8481 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176599 + 2 C -0.096865 + 3 C -0.096865 + 4 C -0.176599 + 5 H 0.056932 + 6 H 0.056172 + 7 H 0.056052 + 8 H 0.051805 + 9 H 0.052503 + 10 H 0.052503 + 11 H 0.051805 + 12 H 0.056052 + 13 H 0.056932 + 14 H 0.056172 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0280 + Tot 0.0280 + Quadrupole Moments (Debye-Ang) + XX -26.9851 XY -0.2733 YY -26.9194 + XZ 0.0000 YZ 0.0000 ZZ -26.6066 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3890 XYZ 0.4518 + YYZ -0.3615 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.0647 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.6113 XXXY -68.5826 XXYY -78.6027 + XYYY -68.7330 YYYY -149.0657 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.1578 XYZZ -22.7480 YYZZ -37.7248 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4197 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001913 -0.0005146 0.0005146 0.0001913 -0.0001894 -0.0000463 + 2 -0.0001200 -0.0018115 0.0018115 0.0001200 -0.0001500 -0.0002316 + 3 -0.0005549 -0.0012037 -0.0012037 -0.0005549 0.0002130 0.0002199 + 7 8 9 10 11 12 + 1 0.0001820 -0.0010878 0.0012943 -0.0012943 0.0010878 -0.0001820 + 2 0.0006959 -0.0000086 0.0000734 -0.0000734 0.0000087 -0.0006959 + 3 -0.0002610 0.0007348 0.0008517 0.0008517 0.0007348 -0.0002610 + 13 14 + 1 0.0001894 0.0000463 + 2 0.0001500 0.0002316 + 3 0.0002130 0.0002199 + Max gradient component = 1.812E-03 + RMS gradient = 6.996E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5272478861 1.0444264578 -0.3089800769 + 2 C 0.7723966633 -0.0978461699 0.4000804467 + 3 C -0.7723906025 0.0978703194 0.4000787703 + 4 C -1.5272420671 -1.0444163631 -0.3089588536 + 5 H 2.5973181660 0.8594719009 -0.2930372363 + 6 H 1.3392183741 1.9911727323 0.1886569008 + 7 H 1.2125839143 1.1383451435 -1.3444717261 + 8 H 1.1191015767 -0.1596737440 1.4298003489 + 9 H 1.0340595521 -1.0420167821 -0.0722978882 + 10 H -1.0340536524 1.0420315679 -0.0723181907 + 11 H -1.1190951648 0.1597183046 1.4297975649 + 12 H -1.2125784483 -1.1383555745 -1.3444487482 + 13 H -2.5973123415 -0.8594614903 -0.2930193144 + 14 H -1.3392123854 -1.9911527732 0.1886968264 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461131272 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 20 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.835290 0.016560 0.045071 0.078459 0.083385 0.083990 + 0.104122 0.141631 0.160005 0.162576 0.212069 0.234025 + 0.274314 0.287695 0.350791 0.352093 0.352731 0.352993 + 0.358231 1.246295 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001198 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00018825 + Step Taken. Stepsize is 0.076346 + + Maximum Tolerance Cnvgd? + Gradient 0.005687 0.000300 NO + Displacement 0.039637 0.001200 NO + Energy change -0.000672 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.082928 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.45656478 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541714 + C ( 3) 2.586377 1.558391 + C ( 4) 3.700315 2.586377 1.541714 + H ( 5) 1.086345 2.177134 3.526263 4.541759 + H ( 6) 1.086027 2.176735 2.849865 4.210215 1.759946 + H ( 7) 1.085978 2.177258 2.829641 3.642538 1.760220 1.759634 + H ( 8) 2.155773 1.087852 2.178304 3.290274 2.492635 2.500816 + H ( 9) 2.152690 1.087719 2.181031 2.561018 2.471911 3.058220 + H ( 10) 2.561018 2.181031 1.087719 2.152690 3.632589 2.571181 + H ( 11) 3.290274 2.178304 1.087852 2.155773 4.166277 3.310821 + H ( 12) 3.642538 2.829641 2.177258 1.085978 4.413037 4.316104 + H ( 13) 4.541759 3.526263 2.177134 1.086345 5.470200 4.890632 + H ( 14) 4.210215 2.849865 2.176735 1.086027 4.890632 4.808003 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061436 + H ( 9) 2.515974 1.745477 + H ( 10) 2.555297 2.897336 2.915161 + H ( 11) 3.743092 2.286197 2.897336 1.745477 + H ( 12) 3.308532 3.743092 2.555297 2.515974 3.061436 + H ( 13) 4.413037 4.166277 3.632589 2.471911 2.492635 1.760220 + H ( 14) 4.316104 3.310821 2.571181 3.058220 2.500816 1.759634 + H ( 13) + H ( 14) 1.759946 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3289964509 1.82e-01 + 2 -155.4365882874 1.09e-02 + 3 -155.4597119540 2.83e-03 + 4 -155.4612007469 3.34e-04 + 5 -155.4612205438 1.83e-05 + 6 -155.4612206118 3.29e-06 + 7 -155.4612206137 3.70e-07 + 8 -155.4612206137 5.39e-08 + 9 -155.4612206137 6.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 8.51s wall 1.00s + SCF energy in the final basis set = -155.4612206137 + Total energy in the final basis set = -155.4612206137 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0248 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5692 -0.5520 -0.5223 -0.4797 -0.4793 -0.4309 -0.4250 + -0.4144 + -- Virtual -- + 0.5977 0.6134 0.6358 0.6815 0.6918 0.7128 0.7432 0.7512 + 0.7750 0.7885 0.7913 0.8230 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176591 + 2 C -0.096950 + 3 C -0.096950 + 4 C -0.176591 + 5 H 0.056983 + 6 H 0.056176 + 7 H 0.056013 + 8 H 0.052053 + 9 H 0.052315 + 10 H 0.052315 + 11 H 0.052053 + 12 H 0.056013 + 13 H 0.056983 + 14 H 0.056176 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9705 XY -0.2612 YY -26.9374 + XZ 0.0000 YZ 0.0000 ZZ -26.6087 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4573 XYZ 0.4580 + YYZ -0.4141 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2348 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1558 XXXY -68.5440 XXYY -78.5900 + XYYY -68.6920 YYYY -149.3210 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0341 XYZZ -22.8323 YYZZ -37.7478 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001949 0.0002398 -0.0002398 -0.0001949 0.0001707 0.0000199 + 2 -0.0003369 0.0001693 -0.0001693 0.0003369 0.0001315 -0.0001640 + 3 -0.0004201 0.0001634 0.0001634 -0.0004201 -0.0001623 0.0002356 + 7 8 9 10 11 12 + 1 -0.0000321 -0.0001943 0.0003665 -0.0003665 0.0001943 0.0000321 + 2 0.0000116 -0.0000575 0.0002906 -0.0002906 0.0000575 -0.0000116 + 3 0.0000830 0.0000769 0.0000234 0.0000234 0.0000769 0.0000831 + 13 14 + 1 -0.0001707 -0.0000199 + 2 -0.0001315 0.0001640 + 3 -0.0001623 0.0002356 + Max gradient component = 4.201E-04 + RMS gradient = 2.036E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260149512 1.0461264473 -0.3051147802 + 2 C 0.7731145907 -0.0971671874 0.4040413077 + 3 C -0.7731085286 0.0971914154 0.4040396450 + 4 C -1.5260091309 -1.0461162760 -0.3050935236 + 5 H 2.5963236418 0.8601746619 -0.3025818971 + 6 H 1.3446300734 1.9927974126 0.1952526725 + 7 H 1.1994616684 1.1392461525 -1.3366378091 + 8 H 1.1300927895 -0.1719406611 1.4289307819 + 9 H 1.0254391791 -1.0358600332 -0.0841395008 + 10 H -1.0254332834 1.0358745842 -0.0841596842 + 11 H -1.1300863779 0.1719852046 1.4289277585 + 12 H -1.1994561997 -1.1392564282 -1.3366148178 + 13 H -2.5963178206 -0.8601644405 -0.3025639615 + 14 H -1.3446240825 -1.9927773228 0.1952926322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461220614 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017569 0.044826 0.078051 0.083411 0.083734 0.104923 + 0.135260 0.160043 0.170908 0.195158 0.240038 0.282098 + 0.287457 0.350989 0.351987 0.352732 0.354321 0.358356 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001300 + Step Taken. Stepsize is 0.010336 + + Maximum Tolerance Cnvgd? + Gradient 0.001086 0.000300 NO + Displacement 0.007212 0.001200 NO + Energy change -0.000089 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015530 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.50058939 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541706 + C ( 3) 2.584005 1.557072 + C ( 4) 3.697208 2.584005 1.541706 + H ( 5) 1.086150 2.175466 3.522994 4.537469 + H ( 6) 1.086065 2.178195 2.848789 4.208499 1.760118 + H ( 7) 1.086080 2.177487 2.827967 3.639528 1.760265 1.759249 + H ( 8) 2.155518 1.087848 2.178119 3.289142 2.490170 2.502700 + H ( 9) 2.154376 1.087934 2.178741 2.555947 2.472635 3.060593 + H ( 10) 2.555947 2.178741 1.087934 2.154376 3.627193 2.566530 + H ( 11) 3.289142 2.178119 1.087848 2.155518 4.164285 3.311184 + H ( 12) 3.639528 2.827967 2.177487 1.086080 4.408967 4.313997 + H ( 13) 4.537469 3.522994 2.175466 1.086150 5.465099 4.887310 + H ( 14) 4.208499 2.848789 2.178195 1.086065 4.887310 4.808106 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061444 + H ( 9) 2.516966 1.745811 + H ( 10) 2.551276 2.895929 2.912570 + H ( 11) 3.742325 2.287595 2.895929 1.745811 + H ( 12) 3.305139 3.742325 2.551276 2.516966 3.061444 + H ( 13) 4.408967 4.164285 3.627193 2.472635 2.490170 1.760265 + H ( 14) 4.313997 3.311184 2.566530 3.060593 2.502700 1.759249 + H ( 13) + H ( 14) 1.760118 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3306312192 1.82e-01 + 2 -155.4366053263 1.09e-02 + 3 -155.4597188056 2.83e-03 + 4 -155.4612064467 3.34e-04 + 5 -155.4612262112 1.83e-05 + 6 -155.4612262788 3.27e-06 + 7 -155.4612262806 3.69e-07 + 8 -155.4612262807 5.37e-08 + 9 -155.4612262807 6.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612262807 + Total energy in the final basis set = -155.4612262807 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0250 -0.9419 -0.8294 -0.7569 + -0.5998 -0.5692 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4249 + -0.4143 + -- Virtual -- + 0.5986 0.6129 0.6363 0.6809 0.6913 0.7132 0.7432 0.7515 + 0.7752 0.7887 0.7913 0.8231 0.8487 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176588 + 2 C -0.096927 + 3 C -0.096927 + 4 C -0.176588 + 5 H 0.056954 + 6 H 0.056221 + 7 H 0.055965 + 8 H 0.052052 + 9 H 0.052324 + 10 H 0.052324 + 11 H 0.052052 + 12 H 0.055965 + 13 H 0.056954 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0198 + Tot 0.0198 + Quadrupole Moments (Debye-Ang) + XX -26.9820 XY -0.2610 YY -26.9275 + XZ 0.0000 YZ 0.0000 ZZ -26.6114 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4497 XYZ 0.4584 + YYZ -0.4223 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2504 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.6467 XXXY -68.4731 XXYY -78.4993 + XYYY -68.5610 YYYY -149.2738 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9357 XYZZ -22.8026 YYZZ -37.7619 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4643 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000899 -0.0001929 0.0001929 0.0000899 -0.0000718 0.0000866 + 2 0.0000456 0.0001082 -0.0001082 -0.0000456 -0.0000961 0.0000345 + 3 -0.0000927 0.0000421 0.0000421 -0.0000927 -0.0000386 0.0000204 + 7 8 9 10 11 12 + 1 -0.0000701 -0.0001368 0.0000121 -0.0000121 0.0001368 0.0000701 + 2 0.0000958 -0.0000168 -0.0000771 0.0000771 0.0000168 -0.0000958 + 3 0.0000096 0.0000534 0.0000057 0.0000057 0.0000534 0.0000096 + 13 14 + 1 0.0000718 -0.0000866 + 2 0.0000961 -0.0000345 + 3 -0.0000386 0.0000204 + Max gradient component = 1.929E-04 + RMS gradient = 8.065E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5241529906 1.0460946105 -0.3050350138 + 2 C 0.7723876804 -0.0976608810 0.4045634189 + 3 C -0.7723816181 0.0976851194 0.4045617461 + 4 C -1.5241471702 -1.0460844376 -0.3050137584 + 5 H 2.5940499924 0.8589260689 -0.3019344270 + 6 H 1.3432503663 1.9937897365 0.1936475563 + 7 H 1.1978348487 1.1384955436 -1.3368041823 + 8 H 1.1307323697 -0.1723838494 1.4289746671 + 9 H 1.0221814718 -1.0372567858 -0.0836612091 + 10 H -1.0221755759 1.0372713464 -0.0836814213 + 11 H -1.1307259581 0.1724283938 1.4289716352 + 12 H -1.1978293801 -1.1385058226 -1.3367812064 + 13 H -2.5940441709 -0.8589158346 -0.3019165170 + 14 H -1.3432443759 -1.9937696785 0.1936875352 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461226281 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017567 0.034306 0.078494 0.083540 0.083719 0.107519 + 0.133896 0.160054 0.176462 0.197631 0.242565 0.286478 + 0.336855 0.351069 0.352146 0.352741 0.357889 0.407016 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000273 + Step Taken. Stepsize is 0.007433 + + Maximum Tolerance Cnvgd? + Gradient 0.000513 0.000300 NO + Displacement 0.006127 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009655 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48780938 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541653 + C ( 3) 2.584663 1.557589 + C ( 4) 3.697958 2.584663 1.541653 + H ( 5) 1.086176 2.175592 3.523762 4.538853 + H ( 6) 1.086036 2.178012 2.848489 4.208123 1.760136 + H ( 7) 1.086083 2.177416 2.829308 3.640705 1.760221 1.759264 + H ( 8) 2.154706 1.087851 2.178756 3.290244 2.488891 2.502159 + H ( 9) 2.154528 1.087887 2.179283 2.557022 2.473402 3.060598 + H ( 10) 2.557022 2.179283 1.087887 2.154528 3.628304 2.565952 + H ( 11) 3.290244 2.178756 1.087851 2.154706 4.165073 3.311920 + H ( 12) 3.640705 2.829308 2.177416 1.086083 4.411476 4.313619 + H ( 13) 4.538853 3.523762 2.175592 1.086176 5.466895 4.887386 + H ( 14) 4.208123 2.848489 2.178012 1.086036 4.887386 4.807266 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060832 + H ( 9) 2.516751 1.745759 + H ( 10) 2.553861 2.896027 2.913549 + H ( 11) 3.744126 2.288565 2.896027 1.745759 + H ( 12) 3.306227 3.744126 2.553861 2.516751 3.060832 + H ( 13) 4.411476 4.165073 3.628304 2.473402 2.488891 1.760221 + H ( 14) 4.313619 3.311920 2.565952 3.060598 2.502159 1.759264 + H ( 13) + H ( 14) 1.760136 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000100 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3301322034 1.82e-01 + 2 -155.4366047674 1.09e-02 + 3 -155.4597205520 2.83e-03 + 4 -155.4612085013 3.34e-04 + 5 -155.4612282716 1.83e-05 + 6 -155.4612283392 3.28e-06 + 7 -155.4612283411 3.69e-07 + 8 -155.4612283411 5.36e-08 + 9 -155.4612283411 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4612283411 + Total energy in the final basis set = -155.4612283411 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5998 -0.5693 -0.5521 -0.5222 -0.4797 -0.4795 -0.4312 -0.4248 + -0.4143 + -- Virtual -- + 0.5985 0.6129 0.6362 0.6811 0.6912 0.7131 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176600 + 2 C -0.096924 + 3 C -0.096924 + 4 C -0.176600 + 5 H 0.056962 + 6 H 0.056233 + 7 H 0.055946 + 8 H 0.052043 + 9 H 0.052341 + 10 H 0.052341 + 11 H 0.052043 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056233 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0201 + Tot 0.0201 + Quadrupole Moments (Debye-Ang) + XX -26.9783 XY -0.2609 YY -26.9277 + XZ 0.0000 YZ 0.0000 ZZ -26.6135 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4428 XYZ 0.4587 + YYZ -0.4200 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2501 + Hexadecapole Moments (Debye-Ang^3) + XXXX -297.8188 XXXY -68.4815 XXYY -78.5279 + XYYY -68.5884 YYYY -149.2396 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -63.9655 XYZZ -22.8071 YYZZ -37.7631 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4554 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000194 0.0000443 -0.0000443 0.0000194 -0.0000387 0.0000770 + 2 0.0000403 0.0000092 -0.0000092 -0.0000403 -0.0000707 0.0000086 + 3 0.0000683 -0.0000965 -0.0000965 0.0000683 -0.0000604 0.0000157 + 7 8 9 10 11 12 + 1 -0.0000725 -0.0000212 0.0000279 -0.0000279 0.0000212 0.0000725 + 2 0.0000619 0.0000578 -0.0000475 0.0000475 -0.0000578 -0.0000619 + 3 0.0000126 0.0000073 0.0000530 0.0000530 0.0000073 0.0000126 + 13 14 + 1 0.0000387 -0.0000770 + 2 0.0000707 -0.0000086 + 3 -0.0000604 0.0000157 + Max gradient component = 9.653E-05 + RMS gradient = 5.041E-05 + Gradient time: CPU 1.41 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5247099734 1.0459458106 -0.3050794633 + 2 C 0.7726533502 -0.0976207412 0.4043991589 + 3 C -0.7726472879 0.0976449763 0.4043974871 + 4 C -1.5247041530 -1.0459356386 -0.3050582107 + 5 H 2.5947719278 0.8596035704 -0.3004465847 + 6 H 1.3423995355 1.9938562994 0.1926180155 + 7 H 1.1997622620 1.1372553835 -1.3373818950 + 8 H 1.1313757135 -0.1713785886 1.4287513377 + 9 H 1.0226530000 -1.0374793322 -0.0831097614 + 10 H -1.0226471040 1.0374939037 -0.0831299779 + 11 H -1.1313693020 0.1714231285 1.4287483260 + 12 H -1.1997567936 -1.1372656739 -1.3373589430 + 13 H -2.5947661059 -0.8595933066 -0.3004286610 + 14 H -1.3423935454 -1.9938362619 0.1926579954 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461228341 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.011386 0.020144 0.078435 0.083507 0.083839 0.112639 + 0.138067 0.160054 0.173633 0.198688 0.241122 0.286877 + 0.348047 0.351855 0.352147 0.352750 0.357824 0.478687 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000428 + Step Taken. Stepsize is 0.018490 + + Maximum Tolerance Cnvgd? + Gradient 0.000171 0.000300 YES + Displacement 0.012957 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.022082 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47838799 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541626 + C ( 3) 2.585226 1.557857 + C ( 4) 3.698718 2.585226 1.541626 + H ( 5) 1.086238 2.176003 3.524588 4.541221 + H ( 6) 1.086016 2.177685 2.846681 4.206176 1.760153 + H ( 7) 1.086057 2.177294 2.831802 3.642529 1.760125 1.759355 + H ( 8) 2.153961 1.087852 2.179029 3.291133 2.486991 2.502491 + H ( 9) 2.154662 1.087830 2.179549 2.557931 2.475483 3.060529 + H ( 10) 2.557931 2.179549 1.087830 2.154662 3.629326 2.562988 + H ( 11) 3.291133 2.179029 1.087852 2.153961 4.165149 3.311438 + H ( 12) 3.642529 2.831802 2.177294 1.086057 4.416688 4.311645 + H ( 13) 4.541221 3.524588 2.176003 1.086238 5.470320 4.886541 + H ( 14) 4.206176 2.846681 2.177685 1.086016 4.886541 4.804313 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060190 + H ( 9) 2.515371 1.745790 + H ( 10) 2.558395 2.895771 2.914215 + H ( 11) 3.747161 2.288887 2.895771 1.745790 + H ( 12) 3.307741 3.747161 2.558395 2.515371 3.060190 + H ( 13) 4.416688 4.165149 3.629326 2.475483 2.486991 1.760125 + H ( 14) 4.311645 3.311438 2.562988 3.060529 2.502491 1.759355 + H ( 13) + H ( 14) 1.760153 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298920013 1.82e-01 + 2 -155.4366056664 1.09e-02 + 3 -155.4597235885 2.83e-03 + 4 -155.4612117239 3.34e-04 + 5 -155.4612315065 1.83e-05 + 6 -155.4612315742 3.28e-06 + 7 -155.4612315761 3.68e-07 + 8 -155.4612315761 5.34e-08 + 9 -155.4612315761 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612315761 + Total energy in the final basis set = -155.4612315761 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4796 -0.4795 -0.4312 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6130 0.6362 0.6812 0.6912 0.7130 0.7433 0.7514 + 0.7751 0.7888 0.7913 0.8231 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176603 + 2 C -0.096932 + 3 C -0.096932 + 4 C -0.176603 + 5 H 0.056967 + 6 H 0.056238 + 7 H 0.055931 + 8 H 0.052037 + 9 H 0.052363 + 10 H 0.052363 + 11 H 0.052037 + 12 H 0.055931 + 13 H 0.056967 + 14 H 0.056238 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9752 XY -0.2601 YY -26.9283 + XZ 0.0000 YZ 0.0000 ZZ -26.6150 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4328 XYZ 0.4568 + YYZ -0.4178 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2520 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.0095 XXXY -68.4602 XXYY -78.5563 + XYYY -68.6154 YYYY -149.1486 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0014 XYZZ -22.8089 YYZZ -37.7647 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4359 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000483 0.0000987 -0.0000987 -0.0000483 0.0000362 0.0000506 + 2 0.0000233 -0.0000459 0.0000459 -0.0000233 -0.0000106 -0.0000247 + 3 0.0001791 -0.0002076 -0.0002076 0.0001791 -0.0000941 0.0000351 + 7 8 9 10 11 12 + 1 -0.0000488 0.0000690 0.0000132 -0.0000132 -0.0000690 0.0000488 + 2 -0.0000002 0.0001387 -0.0000039 0.0000039 -0.0001387 0.0000002 + 3 0.0000344 -0.0000270 0.0000800 0.0000800 -0.0000270 0.0000344 + 13 14 + 1 -0.0000362 -0.0000506 + 2 0.0000106 0.0000247 + 3 -0.0000941 0.0000351 + Max gradient component = 2.076E-04 + RMS gradient = 8.149E-05 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5254760628 1.0455001714 -0.3051341839 + 2 C 0.7727789268 -0.0976957118 0.4042047003 + 3 C -0.7727728646 0.0977199431 0.4042030270 + 4 C -1.5254702425 -1.0454900005 -0.3051129399 + 5 H 2.5959705060 0.8614302884 -0.2965365899 + 6 H 1.3395239272 1.9940108480 0.1900232672 + 7 H 1.2039911749 1.1338817004 -1.3387472124 + 8 H 1.1316656675 -0.1705370175 1.4285658653 + 9 H 1.0227552184 -1.0378461027 -0.0826250252 + 10 H -1.0227493222 1.0378606838 -0.0826452489 + 11 H -1.1316592561 0.1705815538 1.4285628703 + 12 H -1.2039857070 -1.1338920179 -1.3387243258 + 13 H -2.5959646827 -0.8614199471 -0.2965186295 + 14 H -1.3395179381 -1.9939908618 0.1900632492 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461231576 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004404 0.020326 0.078439 0.083384 0.083849 0.112979 + 0.136014 0.160137 0.179636 0.194706 0.251127 0.286675 + 0.347764 0.351895 0.352210 0.352767 0.358000 0.573601 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000557 + Step Taken. Stepsize is 0.033514 + + Maximum Tolerance Cnvgd? + Gradient 0.000235 0.000300 YES + Displacement 0.020204 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.037083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47340731 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541600 + C ( 3) 2.585471 1.558104 + C ( 4) 3.698960 2.585471 1.541600 + H ( 5) 1.086244 2.176065 3.524938 4.543784 + H ( 6) 1.086010 2.177571 2.843234 4.202252 1.760139 + H ( 7) 1.086060 2.177243 2.835496 3.644608 1.760126 1.759402 + H ( 8) 2.153763 1.087840 2.179271 3.291452 2.484006 2.505060 + H ( 9) 2.154562 1.087814 2.179861 2.558405 2.478252 3.060513 + H ( 10) 2.558405 2.179861 1.087814 2.154562 3.629811 2.557411 + H ( 11) 3.291452 2.179271 1.087840 2.153763 4.163805 3.309404 + H ( 12) 3.644608 2.835496 2.177243 1.086060 4.424139 4.307581 + H ( 13) 4.543784 3.524938 2.176065 1.086244 5.474351 4.883972 + H ( 14) 4.202252 2.843234 2.177571 1.086010 4.883972 4.799197 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059961 + H ( 9) 2.512348 1.745801 + H ( 10) 2.564772 2.895983 2.914582 + H ( 11) 3.751321 2.289207 2.895983 1.745801 + H ( 12) 3.309271 3.751321 2.564772 2.512348 3.059961 + H ( 13) 4.424139 4.163805 3.629811 2.478252 2.484006 1.760126 + H ( 14) 4.307581 3.309404 2.557411 3.060513 2.505060 1.759402 + H ( 13) + H ( 14) 1.760139 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3296692105 1.82e-01 + 2 -155.4366092590 1.09e-02 + 3 -155.4597272936 2.83e-03 + 4 -155.4612155298 3.34e-04 + 5 -155.4612353078 1.83e-05 + 6 -155.4612353756 3.28e-06 + 7 -155.4612353775 3.68e-07 + 8 -155.4612353775 5.34e-08 + 9 -155.4612353775 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4612353775 + Total energy in the final basis set = -155.4612353775 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9421 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5222 -0.4795 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6131 0.6361 0.6813 0.6911 0.7129 0.7434 0.7513 + 0.7751 0.7889 0.7913 0.8229 0.8484 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176606 + 2 C -0.096930 + 3 C -0.096930 + 4 C -0.176606 + 5 H 0.056967 + 6 H 0.056237 + 7 H 0.055923 + 8 H 0.052037 + 9 H 0.052373 + 10 H 0.052373 + 11 H 0.052037 + 12 H 0.055923 + 13 H 0.056967 + 14 H 0.056237 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0203 + Tot 0.0203 + Quadrupole Moments (Debye-Ang) + XX -26.9742 XY -0.2605 YY -26.9288 + XZ 0.0000 YZ 0.0000 ZZ -26.6154 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4175 XYZ 0.4512 + YYZ -0.4198 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2631 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1741 XXXY -68.3962 XXYY -78.5760 + XYYY -68.6105 YYYY -148.9909 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0322 XYZZ -22.8025 YYZZ -37.7684 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.4096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000748 0.0002191 -0.0002191 -0.0000748 0.0000479 0.0000168 + 2 0.0000009 -0.0001161 0.0001161 -0.0000009 0.0000203 -0.0000316 + 3 0.0002041 -0.0001963 -0.0001963 0.0002041 -0.0000704 0.0000271 + 7 8 9 10 11 12 + 1 -0.0000253 0.0001185 0.0000190 -0.0000190 -0.0001185 0.0000253 + 2 -0.0000377 0.0001454 0.0000214 -0.0000214 -0.0001454 0.0000377 + 3 0.0000235 -0.0000571 0.0000690 0.0000690 -0.0000571 0.0000235 + 13 14 + 1 -0.0000479 -0.0000168 + 2 -0.0000203 0.0000316 + 3 -0.0000704 0.0000271 + Max gradient component = 2.191E-04 + RMS gradient = 9.847E-05 + Gradient time: CPU 1.59 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5261435921 1.0447395948 -0.3051374971 + 2 C 0.7728581339 -0.0980542212 0.4041683776 + 3 C -0.7728520717 0.0980784518 0.4041666972 + 4 C -1.5261377718 -1.0447294239 -0.3051162679 + 5 H 2.5971679337 0.8642181310 -0.2895053811 + 6 H 1.3341901924 1.9945067771 0.1852844386 + 7 H 1.2104981797 1.1280551251 -1.3409720388 + 8 H 1.1317812726 -0.1708463367 1.4285076782 + 9 H 1.0225639684 -1.0382919807 -0.0825947129 + 10 H -1.0225580722 1.0383065623 -0.0826149456 + 11 H -1.1317748612 0.1708908718 1.4285046771 + 12 H -1.2104927125 -1.1280654867 -1.3409492656 + 13 H -2.5971621080 -0.8642076504 -0.2894873650 + 14 H -1.3341842049 -1.9944868849 0.1853244286 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461235377 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003025 0.019939 0.078396 0.083281 0.083802 0.113243 + 0.133105 0.160161 0.179506 0.192955 0.250720 0.286454 + 0.347921 0.351959 0.352419 0.352771 0.357939 0.559935 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000271 + Step Taken. Stepsize is 0.023312 + + Maximum Tolerance Cnvgd? + Gradient 0.000414 0.000300 NO + Displacement 0.015947 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024200 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.47794775 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541660 + C ( 3) 2.585228 1.557822 + C ( 4) 3.698752 2.585228 1.541660 + H ( 5) 1.086238 2.176047 3.524646 4.544947 + H ( 6) 1.086016 2.177675 2.840795 4.199540 1.760105 + H ( 7) 1.086056 2.177338 2.837641 3.645698 1.760164 1.759369 + H ( 8) 2.154394 1.087852 2.178881 3.290812 2.482690 2.507828 + H ( 9) 2.154361 1.087827 2.179523 2.557920 2.479956 3.060497 + H ( 10) 2.557920 2.179523 1.087827 2.154361 3.629289 2.553370 + H ( 11) 3.290812 2.178881 1.087852 2.154394 4.162001 3.307161 + H ( 12) 3.645698 2.837641 2.177338 1.086056 4.428570 4.304844 + H ( 13) 4.544947 3.524646 2.176047 1.086238 5.476359 4.881987 + H ( 14) 4.199540 2.840795 2.177675 1.086016 4.881987 4.795902 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060400 + H ( 9) 2.510070 1.745821 + H ( 10) 2.568014 2.896010 2.913855 + H ( 11) 3.753384 2.288553 2.896010 1.745821 + H ( 12) 3.310142 3.753384 2.568014 2.510070 3.060400 + H ( 13) 4.428570 4.162001 3.629289 2.479956 2.482690 1.760164 + H ( 14) 4.304844 3.307161 2.553370 3.060497 2.507828 1.759369 + H ( 13) + H ( 14) 1.760105 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3298524332 1.82e-01 + 2 -155.4366119947 1.09e-02 + 3 -155.4597290968 2.83e-03 + 4 -155.4612172123 3.34e-04 + 5 -155.4612369883 1.83e-05 + 6 -155.4612370560 3.28e-06 + 7 -155.4612370579 3.69e-07 + 8 -155.4612370579 5.34e-08 + 9 -155.4612370579 6.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 1.00s + SCF energy in the final basis set = -155.4612370579 + Total energy in the final basis set = -155.4612370579 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0370 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5694 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5983 0.6132 0.6360 0.6812 0.6911 0.7128 0.7436 0.7514 + 0.7751 0.7889 0.7914 0.8227 0.8485 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176602 + 2 C -0.096931 + 3 C -0.096931 + 4 C -0.176602 + 5 H 0.056963 + 6 H 0.056228 + 7 H 0.055936 + 8 H 0.052041 + 9 H 0.052364 + 10 H 0.052364 + 11 H 0.052041 + 12 H 0.055936 + 13 H 0.056963 + 14 H 0.056228 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0199 + Tot 0.0199 + Quadrupole Moments (Debye-Ang) + XX -26.9764 XY -0.2605 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6138 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4110 XYZ 0.4457 + YYZ -0.4239 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2724 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1856 XXXY -68.3465 XXYY -78.5737 + XYYY -68.5945 YYYY -148.9019 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0356 XYZZ -22.7973 YYZZ -37.7721 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000428 0.0000815 -0.0000815 -0.0000428 0.0000411 -0.0000010 + 2 -0.0000018 -0.0000523 0.0000523 0.0000018 0.0000261 -0.0000235 + 3 0.0000740 -0.0000752 -0.0000752 0.0000740 -0.0000338 0.0000107 + 7 8 9 10 11 12 + 1 0.0000018 0.0000599 -0.0000062 0.0000062 -0.0000599 -0.0000018 + 2 -0.0000275 0.0000726 0.0000256 -0.0000256 -0.0000726 0.0000275 + 3 0.0000152 -0.0000197 0.0000288 0.0000288 -0.0000197 0.0000152 + 13 14 + 1 -0.0000411 0.0000010 + 2 -0.0000261 0.0000235 + 3 -0.0000338 0.0000107 + Max gradient component = 8.155E-05 + RMS gradient = 4.270E-05 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5263114201 1.0443104689 -0.3050941720 + 2 C 0.7726839370 -0.0983083833 0.4042589630 + 3 C -0.7726778748 0.0983326156 0.4042572775 + 4 C -1.5263055998 -1.0443002973 -0.3050729513 + 5 H 2.5976261505 0.8660198529 -0.2848259809 + 6 H 1.3305715562 1.9949428485 0.1821579019 + 7 H 1.2144803411 1.1244079369 -1.3423328980 + 8 H 1.1312730325 -0.1720150261 1.4286622967 + 9 H 1.0219558300 -1.0383807750 -0.0830752128 + 10 H -1.0219499340 1.0383953472 -0.0830954474 + 11 H -1.1312666210 0.1720595643 1.4286592723 + 12 H -1.2144748744 -1.1244183254 -1.3423101957 + 13 H -2.5976203232 -0.8660092795 -0.2848079290 + 14 H -1.3305655697 -1.9949230183 0.1821978993 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237058 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003109 0.018653 0.078184 0.083163 0.083755 0.112100 + 0.129835 0.160228 0.178184 0.192438 0.250112 0.287021 + 0.347612 0.352050 0.352725 0.352932 0.357919 0.464471 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000047 + Step Taken. Stepsize is 0.005105 + + Maximum Tolerance Cnvgd? + Gradient 0.000215 0.000300 YES + Displacement 0.004047 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004495 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.48435448 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903590 1.82e-01 + 2 -155.4366137657 1.09e-02 + 3 -155.4597295179 2.83e-03 + 4 -155.4612174819 3.34e-04 + 5 -155.4612372528 1.83e-05 + 6 -155.4612373205 3.28e-06 + 7 -155.4612373223 3.69e-07 + 8 -155.4612373224 5.36e-08 + 9 -155.4612373224 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4612373224 + Total energy in the final basis set = -155.4612373224 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.70 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237322 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 120.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003386 0.017441 0.077586 0.083078 0.083775 0.109689 + 0.129475 0.160811 0.176749 0.192189 0.253983 0.288648 + 0.345250 0.352038 0.352759 0.352825 0.357723 0.411999 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001222 + + Maximum Tolerance Cnvgd? + Gradient 0.000056 0.000300 YES + Displacement 0.000950 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Final energy is -155.461237322371 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087842 +H 1 1.087866 2 106.719576 +C 1 1.541644 2 108.842545 3 -117.249732 0 +H 4 1.086036 1 110.755374 2 -61.884280 0 +H 4 1.086069 1 110.718501 2 178.102350 0 +H 4 1.086205 1 110.587559 2 58.115225 0 +C 1 1.557649 2 109.603213 3 118.672965 0 +H 8 1.087842 1 109.603213 2 3.190036 0 +H 8 1.087866 1 109.655871 2 120.029637 0 +C 8 1.541644 1 113.028588 2 -118.404993 0 +H 11 1.086036 8 110.755374 1 60.138383 0 +H 11 1.086069 8 110.718501 1 -59.874986 0 +H 11 1.086205 8 110.587559 1 -179.862111 0 +$end + +PES scan, value: 120.0000 energy: -155.4612373224 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541644 + C ( 3) 2.584898 1.557649 + C ( 4) 3.698309 2.584898 1.541644 + H ( 5) 1.086205 2.175815 3.524199 4.544564 + H ( 6) 1.086036 2.177796 2.840271 4.198893 1.760099 + H ( 7) 1.086069 2.177359 2.837685 3.645424 1.760229 1.759351 + H ( 8) 2.154842 1.087842 2.178688 3.290232 2.482598 2.508878 + H ( 9) 2.154183 1.087866 2.179379 2.557447 2.479900 3.060497 + H ( 10) 2.557447 2.179379 1.087866 2.154183 3.628763 2.552584 + H ( 11) 3.290232 2.178688 1.087842 2.154842 4.161174 3.306311 + H ( 12) 3.645424 2.837685 2.177359 1.086069 4.428640 4.304162 + H ( 13) 4.544564 3.524199 2.175815 1.086205 5.475997 4.881263 + H ( 14) 4.198893 2.840271 2.177796 1.086036 4.881263 4.795338 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060735 + H ( 9) 2.509461 1.745786 + H ( 10) 2.567943 2.896209 2.913449 + H ( 11) 3.753242 2.288312 2.896209 1.745786 + H ( 12) 3.309792 3.753242 2.567943 2.509461 3.060735 + H ( 13) 4.428640 4.161174 3.628763 2.479900 2.482598 1.760229 + H ( 14) 4.304162 3.306311 2.552584 3.060497 2.508878 1.759351 + H ( 13) + H ( 14) 1.760099 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000099 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3300903491 1.82e-01 + 2 -155.4366137558 1.09e-02 + 3 -155.4597295080 2.83e-03 + 4 -155.4612174720 3.34e-04 + 5 -155.4612372429 1.83e-05 + 6 -155.4612373106 3.28e-06 + 7 -155.4612373124 3.69e-07 + 8 -155.4612373125 5.36e-08 + 9 -155.4612373125 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.19s wall 0.00s + SCF energy in the final basis set = -155.4612373125 + Total energy in the final basis set = -155.4612373125 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0373 -11.0369 -11.0318 -11.0318 -1.0249 -0.9420 -0.8293 -0.7569 + -0.5997 -0.5693 -0.5520 -0.5223 -0.4796 -0.4795 -0.4313 -0.4247 + -0.4144 + -- Virtual -- + 0.5984 0.6132 0.6360 0.6811 0.6911 0.7129 0.7436 0.7515 + 0.7751 0.7889 0.7914 0.8227 0.8486 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176597 + 2 C -0.096929 + 3 C -0.096929 + 4 C -0.176597 + 5 H 0.056962 + 6 H 0.056221 + 7 H 0.055946 + 8 H 0.052047 + 9 H 0.052350 + 10 H 0.052350 + 11 H 0.052047 + 12 H 0.055946 + 13 H 0.056962 + 14 H 0.056221 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0197 + Tot 0.0197 + Quadrupole Moments (Debye-Ang) + XX -26.9781 XY -0.2612 YY -26.9290 + XZ 0.0000 YZ 0.0000 ZZ -26.6128 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.4107 XYZ 0.4442 + YYZ -0.4260 XZZ -0.0001 YZZ -0.0002 + ZZZ -2.2762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -298.1210 XXXY -68.3285 XXYY -78.5619 + XYYY -68.5736 YYYY -148.8862 XXXZ 0.0007 + XXYZ 0.0001 XYYZ 0.0002 YYYZ 0.0004 + XXZZ -64.0240 XYZZ -22.7929 YYZZ -37.7720 + XZZZ 0.0007 YZZZ 0.0004 ZZZZ -69.3916 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000031 0.0000369 -0.0000369 -0.0000031 0.0000028 -0.0000036 + 2 -0.0000223 0.0000102 -0.0000102 0.0000223 0.0000026 -0.0000011 + 3 -0.0000046 0.0000115 0.0000115 -0.0000046 -0.0000016 0.0000037 + 7 8 9 10 11 12 + 1 -0.0000008 0.0000118 0.0000039 -0.0000039 -0.0000118 0.0000008 + 2 -0.0000076 0.0000132 0.0000029 -0.0000029 -0.0000132 0.0000076 + 3 -0.0000001 -0.0000096 0.0000006 0.0000006 -0.0000096 -0.0000001 + 13 14 + 1 -0.0000028 0.0000036 + 2 -0.0000026 0.0000011 + 3 -0.0000016 0.0000037 + Max gradient component = 3.687E-05 + RMS gradient = 1.125E-05 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5260945611 1.0442356448 -0.3050499839 + 2 C 0.7725842672 -0.0984060384 0.4043566284 + 3 C -0.7725782050 0.0984302727 0.4043549409 + 4 C -1.5260887407 -1.0442254722 -0.3050287647 + 5 H 2.5973939636 0.8661435199 -0.2840369205 + 6 H 1.3298760747 1.9950674009 0.1816640001 + 7 H 1.2147599867 1.1238475696 -1.3424883427 + 8 H 1.1310299003 -0.1728130540 1.4287497725 + 9 H 1.0217338534 -1.0383146046 -0.0834442437 + 10 H -1.0217279575 1.0383291695 -0.0834644771 + 11 H -1.1310234888 0.1728575939 1.4287467322 + 12 H -1.2147545201 -1.1238579612 -1.3424656514 + 13 H -2.5973881360 -0.8661329309 -0.2840188662 + 14 H -1.3298700883 -1.9950475805 0.1817039997 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461237312 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 120.000 135.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 34 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053566 0.078259 0.078259 + 0.083305 0.083305 0.083409 0.083409 0.104042 0.104042 + 0.121349 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.219528 0.219528 0.270109 0.283738 0.283738 0.350604 + 0.350604 0.350632 0.350632 0.352549 0.352549 0.352709 + 0.352709 0.352748 0.352748 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03460086 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03177795 + Step Taken. Stepsize is 0.253370 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253369 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.867953 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25323667 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541676 + C ( 3) 2.582876 1.557555 + C ( 4) 3.803207 2.582876 1.541676 + H ( 5) 1.086202 2.175812 3.522323 4.637243 + H ( 6) 1.086034 2.177846 2.817515 4.262850 1.760090 + H ( 7) 1.086069 2.177423 2.855832 3.854000 1.760227 1.759328 + H ( 8) 2.077532 1.087851 2.178941 3.238286 2.400345 2.411698 + H ( 9) 2.227099 1.087869 2.175003 2.550623 2.559585 3.111219 + H ( 10) 2.550623 2.175003 1.087869 2.227099 3.622077 2.555853 + H ( 11) 3.238286 2.178941 1.087851 2.077532 4.110687 3.206393 + H ( 12) 3.854000 2.855832 2.177423 1.086069 4.625292 4.493961 + H ( 13) 4.637243 3.522323 2.175812 1.086202 5.557880 4.933692 + H ( 14) 4.262850 2.817515 2.177846 1.086034 4.933692 4.789043 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.003677 + H ( 9) 2.603812 1.747674 + H ( 10) 2.551463 2.891740 2.907189 + H ( 11) 3.726136 2.289054 2.891740 1.747674 + H ( 12) 3.645272 3.726136 2.551463 2.603812 3.003677 + H ( 13) 4.625292 4.110687 3.622077 2.559585 2.400345 1.760227 + H ( 14) 4.493961 3.206393 2.555853 3.111219 2.411698 1.759328 + H ( 13) + H ( 14) 1.760090 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3329375404 1.82e-01 + 2 -155.4319065902 1.09e-02 + 3 -155.4550289912 2.82e-03 + 4 -155.4565176923 3.30e-04 + 5 -155.4565370343 1.85e-05 + 6 -155.4565371035 3.39e-06 + 7 -155.4565371055 4.16e-07 + 8 -155.4565371056 6.74e-08 + 9 -155.4565371056 7.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4565371056 + Total energy in the final basis set = -155.4565371056 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0365 -11.0362 -11.0320 -11.0320 -1.0250 -0.9431 -0.8280 -0.7571 + -0.6002 -0.5698 -0.5514 -0.5251 -0.4851 -0.4704 -0.4392 -0.4155 + -0.4138 + -- Virtual -- + 0.5949 0.6040 0.6514 0.6765 0.6812 0.7169 0.7424 0.7509 + 0.7722 0.7908 0.7936 0.8358 0.8417 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176353 + 2 C -0.097916 + 3 C -0.097916 + 4 C -0.176353 + 5 H 0.057127 + 6 H 0.057874 + 7 H 0.054182 + 8 H 0.050691 + 9 H 0.054396 + 10 H 0.054396 + 11 H 0.050691 + 12 H 0.054182 + 13 H 0.057127 + 14 H 0.057874 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0745 + Tot 0.0745 + Quadrupole Moments (Debye-Ang) + XX -26.9714 XY -0.1969 YY -26.7664 + XZ 0.0000 YZ 0.0000 ZZ -26.7401 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0006 XXZ 0.3356 XYZ 0.5611 + YYZ 0.0541 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.0271 + Hexadecapole Moments (Debye-Ang^3) + XXXX -307.4349 XXXY -72.5404 XXYY -81.7602 + XYYY -73.1646 YYYY -158.4127 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.0401 XYZZ -23.8908 YYZZ -37.0139 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.7260 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002573 -0.0003442 0.0003442 -0.0002573 0.0000282 0.0012657 + 2 0.0061374 -0.0096999 0.0096995 -0.0061371 -0.0000445 0.0016668 + 3 0.0157290 -0.0192590 -0.0192592 0.0157291 -0.0000301 -0.0010530 + 7 8 9 10 11 12 + 1 -0.0013489 0.0061735 -0.0064651 0.0064651 -0.0061735 0.0013489 + 2 -0.0019983 0.0100080 -0.0061916 0.0061917 -0.0100080 0.0019983 + 3 0.0006663 -0.0026758 0.0066227 0.0066226 -0.0026756 0.0006662 + 13 14 + 1 -0.0000282 -0.0012657 + 2 0.0000445 -0.0016668 + 3 -0.0000301 -0.0010530 + Max gradient component = 1.926E-02 + RMS gradient = 7.008E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5618857669 1.0847260525 -0.2534563184 + 2 C 0.7697079887 -0.1185147928 0.2955700258 + 3 C -0.7697019635 0.1185368707 0.2955679388 + 4 C -1.5618799290 -1.0847148572 -0.2534342845 + 5 H 2.6301907376 0.8970123287 -0.1958207370 + 6 H 1.3431226979 1.9823742781 0.3173672875 + 7 H 1.3049996369 1.2723884152 -1.2918872459 + 8 H 1.1268448349 -0.2004046296 1.3198582845 + 9 H 0.9879331246 -1.0662634220 -0.1918817125 + 10 H -0.9879272657 1.0662758373 -0.1919025114 + 11 H -1.1268384606 0.2004470110 1.3198546958 + 12 H -1.3049941530 -1.2723978037 -1.2918615795 + 13 H -2.6301848800 -0.8969999910 -0.1958020596 + 14 H -1.3431166652 -1.9823517677 0.3174070400 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.456537106 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.517 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.932965 0.045000 0.061851 0.078259 0.078302 0.083305 + 0.083306 0.083850 0.104042 0.104042 0.148286 0.160000 + 0.186458 0.219690 0.270144 0.283738 0.283956 0.350604 + 0.350616 0.350632 0.351283 0.352549 0.352550 0.352709 + 0.352731 0.352748 0.353025 1.082259 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055211 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00406506 + Step Taken. Stepsize is 0.167970 + + Maximum Tolerance Cnvgd? + Gradient 0.026505 0.000300 NO + Displacement 0.127403 0.001200 NO + Energy change 0.004700 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.179955 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.17287067 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542674 + C ( 3) 2.583822 1.558009 + C ( 4) 3.808034 2.583822 1.542674 + H ( 5) 1.086169 2.176596 3.523020 4.642990 + H ( 6) 1.085503 2.166273 2.803054 4.252910 1.761143 + H ( 7) 1.086687 2.191201 2.872175 3.880063 1.758865 1.759288 + H ( 8) 2.105491 1.089022 2.164301 3.210955 2.430655 2.427204 + H ( 9) 2.203732 1.086812 2.192893 2.579846 2.532122 3.085618 + H ( 10) 2.579846 2.192893 1.086812 2.203732 3.650631 2.583179 + H ( 11) 3.210955 2.164301 1.089022 2.105491 4.081395 3.152154 + H ( 12) 3.880063 2.872175 2.191201 1.086687 4.653037 4.509059 + H ( 13) 4.642990 3.523020 2.176596 1.086169 5.563802 4.924093 + H ( 14) 4.252910 2.803054 2.166273 1.085503 4.924093 4.760872 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.033967 + H ( 9) 2.593067 1.745377 + H ( 10) 2.582571 2.912899 2.918553 + H ( 11) 3.717494 2.248512 2.912899 1.745377 + H ( 12) 3.695150 3.717494 2.582571 2.593067 3.033967 + H ( 13) 4.653037 4.081395 3.650631 2.532122 2.430655 1.758865 + H ( 14) 4.509059 3.152154 2.583179 3.085618 2.427204 1.759288 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3276558593 1.81e-01 + 2 -155.4344741882 1.09e-02 + 3 -155.4576062474 2.83e-03 + 4 -155.4590963236 3.35e-04 + 5 -155.4591161471 1.85e-05 + 6 -155.4591162156 3.41e-06 + 7 -155.4591162176 3.74e-07 + 8 -155.4591162177 5.65e-08 + 9 -155.4591162177 6.91e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4591162177 + Total energy in the final basis set = -155.4591162177 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0371 -11.0368 -11.0318 -11.0318 -1.0246 -0.9426 -0.8283 -0.7574 + -0.5995 -0.5680 -0.5529 -0.5238 -0.4825 -0.4742 -0.4372 -0.4185 + -0.4140 + -- Virtual -- + 0.6029 0.6044 0.6411 0.6811 0.6842 0.7135 0.7439 0.7489 + 0.7701 0.7923 0.7926 0.8310 0.8439 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176499 + 2 C -0.097134 + 3 C -0.097134 + 4 C -0.176499 + 5 H 0.056953 + 6 H 0.057121 + 7 H 0.054990 + 8 H 0.050769 + 9 H 0.053799 + 10 H 0.053799 + 11 H 0.050769 + 12 H 0.054990 + 13 H 0.056953 + 14 H 0.057121 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0698 + Tot 0.0698 + Quadrupole Moments (Debye-Ang) + XX -26.9935 XY -0.2581 YY -26.8569 + XZ 0.0000 YZ 0.0000 ZZ -26.6431 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.1681 XYZ 0.4442 + YYZ -0.0162 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.9225 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.4818 XXXY -72.7357 XXYY -82.0047 + XYYY -73.3965 YYYY -158.9539 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1352 XYZZ -23.8218 YYZZ -36.7551 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4861 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0002055 -0.0009045 0.0009045 -0.0002055 -0.0000363 -0.0002625 + 2 0.0037723 -0.0098757 0.0098755 -0.0037722 -0.0001559 -0.0002824 + 3 0.0080723 -0.0133099 -0.0133101 0.0080724 -0.0003317 -0.0000590 + 7 8 9 10 11 12 + 1 0.0003528 0.0023765 -0.0018861 0.0018861 -0.0023765 -0.0003528 + 2 0.0002444 0.0065715 -0.0033545 0.0033546 -0.0065715 -0.0002444 + 3 -0.0002979 0.0002731 0.0056531 0.0056530 0.0002732 -0.0002979 + 13 14 + 1 0.0000363 0.0002625 + 2 0.0001559 0.0002824 + 3 -0.0003317 -0.0000590 + Max gradient component = 1.331E-02 + RMS gradient = 4.635E-03 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5649847664 1.0844929462 -0.2522787278 + 2 C 0.7696667130 -0.1202633133 0.2916645958 + 3 C -0.7696606892 0.1202853138 0.2916624742 + 4 C -1.5649789281 -1.0844817276 -0.2522566974 + 5 H 2.6330008244 0.8979452438 -0.1866746754 + 6 H 1.3357489983 1.9703562276 0.3316849384 + 7 H 1.3217190870 1.2909635429 -1.2910668320 + 8 H 1.0999591387 -0.2324621469 1.3233072049 + 9 H 1.0143812049 -1.0490527391 -0.2168868300 + 10 H -1.0143753544 1.0490646588 -0.2169072787 + 11 H -1.0999527632 0.2325045967 1.3233029716 + 12 H -1.3217136029 -1.2909729152 -1.2910407917 + 13 H -2.6329949636 -0.8979327249 -0.1866559786 + 14 H -1.3357429607 -1.9703334335 0.3317244502 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.459116218 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913158 0.031763 0.045000 0.078279 0.083305 0.083306 + 0.084164 0.104033 0.104042 0.130790 0.159997 0.160000 + 0.208752 0.231765 0.270676 0.286294 0.350604 0.350615 + 0.352021 0.352549 0.352550 0.352732 0.358849 1.114794 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000026 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00338026 + Calculated Step too Large. Step scaled by 0.985863 + Step Taken. Stepsize is 0.300000 + + Maximum Tolerance Cnvgd? + Gradient 0.008687 0.000300 NO + Displacement 0.201530 0.001200 NO + Energy change -0.002579 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.246826 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.16245173 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541547 + C ( 3) 2.587837 1.556796 + C ( 4) 3.814208 2.587837 1.541547 + H ( 5) 1.086246 2.176268 3.526128 4.644761 + H ( 6) 1.086089 2.170115 2.823084 4.272890 1.759188 + H ( 7) 1.085973 2.183863 2.861566 3.874909 1.761378 1.759457 + H ( 8) 2.142299 1.088138 2.158078 3.182432 2.471087 2.479337 + H ( 9) 2.166206 1.087427 2.195721 2.597662 2.491115 3.063338 + H ( 10) 2.597662 2.195721 1.087427 2.166206 3.666573 2.643311 + H ( 11) 3.182432 2.158078 1.088138 2.142299 4.062110 3.121623 + H ( 12) 3.874909 2.861566 2.183863 1.085973 4.637375 4.520227 + H ( 13) 4.644761 3.526128 2.176268 1.086246 5.563197 4.942553 + H ( 14) 4.272890 2.823084 2.170115 1.086089 4.942553 4.787985 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.056354 + H ( 9) 2.538670 1.743978 + H ( 10) 2.562911 2.945996 2.886374 + H ( 11) 3.674625 2.244958 2.945996 1.743978 + H ( 12) 3.684406 3.674625 2.562911 2.538670 3.056354 + H ( 13) 4.637375 4.062110 3.666573 2.491115 2.471087 1.761378 + H ( 14) 4.520227 3.121623 2.643311 3.063338 2.479337 1.759457 + H ( 13) + H ( 14) 1.759188 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000135 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3312959094 1.82e-01 + 2 -155.4366558663 1.09e-02 + 3 -155.4598000553 2.83e-03 + 4 -155.4612882027 3.35e-04 + 5 -155.4613080640 1.85e-05 + 6 -155.4613081325 3.41e-06 + 7 -155.4613081345 3.65e-07 + 8 -155.4613081345 5.48e-08 + 9 -155.4613081345 6.63e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4613081345 + Total energy in the final basis set = -155.4613081345 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0247 -0.9427 -0.8287 -0.7574 + -0.6014 -0.5636 -0.5537 -0.5256 -0.4810 -0.4767 -0.4328 -0.4239 + -0.4140 + -- Virtual -- + 0.5998 0.6115 0.6366 0.6822 0.6900 0.7160 0.7451 0.7489 + 0.7718 0.7904 0.7939 0.8217 0.8471 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176726 + 2 C -0.096781 + 3 C -0.096781 + 4 C -0.176726 + 5 H 0.057164 + 6 H 0.056317 + 7 H 0.056117 + 8 H 0.051399 + 9 H 0.052510 + 10 H 0.052510 + 11 H 0.051399 + 12 H 0.056117 + 13 H 0.057164 + 14 H 0.056317 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0426 + Tot 0.0426 + Quadrupole Moments (Debye-Ang) + XX -26.9847 XY -0.2832 YY -26.9602 + XZ 0.0000 YZ 0.0000 ZZ -26.5591 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1060 XYZ 0.3883 + YYZ -0.1574 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2617 + Hexadecapole Moments (Debye-Ang^3) + XXXX -308.5836 XXXY -73.1475 XXYY -82.1369 + XYYY -73.5583 YYYY -159.7690 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -64.1855 XYZZ -24.0837 YYZZ -36.6441 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.3887 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007064 -0.0008927 0.0008927 -0.0007064 0.0001306 -0.0002863 + 2 -0.0003667 -0.0028145 0.0028144 0.0003667 0.0002171 -0.0004683 + 3 -0.0000569 -0.0042728 -0.0042729 -0.0000569 0.0001994 0.0005494 + 7 8 9 10 11 12 + 1 0.0001946 -0.0011567 0.0015855 -0.0015855 0.0011567 -0.0001946 + 2 0.0004702 0.0022845 -0.0008539 0.0008540 -0.0022845 -0.0004702 + 3 0.0001113 0.0007573 0.0027124 0.0027123 0.0007573 0.0001113 + 13 14 + 1 -0.0001306 0.0002863 + 2 -0.0002171 0.0004683 + 3 0.0001994 0.0005494 + Max gradient component = 4.273E-03 + RMS gradient = 1.485E-03 + Gradient time: CPU 1.64 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5657186975 1.0888492112 -0.2432972788 + 2 C 0.7698564108 -0.1150082836 0.2986407619 + 3 C -0.7698503846 0.1150304224 0.2986387445 + 4 C -1.5657128560 -1.0888378146 -0.2432751618 + 5 H 2.6334612632 0.8956555535 -0.1929656619 + 6 H 1.3537716185 1.9744763056 0.3485912754 + 7 H 1.3046891498 1.3005740909 -1.2759508236 + 8 H 1.0848257570 -0.2882818101 1.3256822115 + 9 H 1.0306971214 -1.0101717427 -0.2609508520 + 10 H -1.0306912860 1.0101827890 -0.2609705244 + 11 H -1.0848193806 0.2883243070 1.3256768666 + 12 H -1.3046836605 -1.3005831636 -1.2759245986 + 13 H -2.6334554046 -0.8956431592 -0.1929470104 + 14 H -1.3537655752 -1.9744531763 0.3486308750 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461308135 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 134.998 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.873036 0.019809 0.045007 0.078432 0.083327 0.084192 + 0.104026 0.144716 0.160000 0.160433 0.222585 0.235026 + 0.270952 0.286325 0.350604 0.350632 0.350684 0.352081 + 0.352549 0.352563 0.352709 0.352737 0.352748 0.358747 + 1.186805 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001574 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00108160 + Step Taken. Stepsize is 0.213046 + + Maximum Tolerance Cnvgd? + Gradient 0.006385 0.000300 NO + Displacement 0.112644 0.001200 NO + Energy change -0.002192 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.210313 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27063902 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541692 + C ( 3) 2.581150 1.555301 + C ( 4) 3.804989 2.581150 1.541692 + H ( 5) 1.086038 2.174511 3.519831 4.628841 + H ( 6) 1.086085 2.176755 2.833162 4.281450 1.759377 + H ( 7) 1.086168 2.180168 2.839327 3.853038 1.761014 1.758928 + H ( 8) 2.162255 1.088314 2.169208 3.168975 2.489762 2.514740 + H ( 9) 2.151059 1.087876 2.183903 2.577299 2.474929 3.057480 + H ( 10) 2.577299 2.183903 1.087876 2.151059 3.643766 2.662500 + H ( 11) 3.168975 2.169208 1.088314 2.162255 4.062703 3.110986 + H ( 12) 3.853038 2.839327 2.180168 1.086168 4.598356 4.519771 + H ( 13) 4.628841 3.519831 2.174511 1.086038 5.543582 4.948570 + H ( 14) 4.281450 2.833162 2.176755 1.086085 4.948570 4.806029 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068234 + H ( 9) 2.509822 1.745201 + H ( 10) 2.507513 2.968853 2.836981 + H ( 11) 3.639088 2.288093 2.968853 1.745201 + H ( 12) 3.656701 3.639088 2.507513 2.509822 3.068234 + H ( 13) 4.598356 4.062703 3.643766 2.474929 2.489762 1.761014 + H ( 14) 4.519771 3.110986 2.662500 3.057480 2.514740 1.758928 + H ( 13) + H ( 14) 1.759377 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3319413935 1.82e-01 + 2 -155.4373178573 1.09e-02 + 3 -155.4604564294 2.83e-03 + 4 -155.4619434497 3.33e-04 + 5 -155.4619630777 1.84e-05 + 6 -155.4619631457 3.37e-06 + 7 -155.4619631477 3.70e-07 + 8 -155.4619631477 5.74e-08 + 9 -155.4619631477 6.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.36s wall 0.00s + SCF energy in the final basis set = -155.4619631477 + Total energy in the final basis set = -155.4619631477 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0251 -0.9423 -0.8284 -0.7578 + -0.6029 -0.5611 -0.5537 -0.5260 -0.4814 -0.4767 -0.4309 -0.4271 + -0.4132 + -- Virtual -- + 0.5990 0.6140 0.6366 0.6812 0.6909 0.7192 0.7454 0.7502 + 0.7724 0.7876 0.7929 0.8183 0.8475 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176720 + 2 C -0.096513 + 3 C -0.096513 + 4 C -0.176720 + 5 H 0.057011 + 6 H 0.056088 + 7 H 0.056363 + 8 H 0.051857 + 9 H 0.051914 + 10 H 0.051914 + 11 H 0.051857 + 12 H 0.056363 + 13 H 0.057011 + 14 H 0.056088 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0218 + Tot 0.0218 + Quadrupole Moments (Debye-Ang) + XX -27.0086 XY -0.2919 YY -26.9909 + XZ 0.0000 YZ 0.0000 ZZ -26.5259 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3023 XYZ 0.3477 + YYZ -0.2952 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.6762 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4643 XXXY -72.9833 XXYY -81.8726 + XYYY -73.0664 YYYY -160.4145 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7355 XYZZ -24.1361 YYZZ -36.5972 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5230 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004194 -0.0002130 0.0002130 0.0004194 -0.0001892 -0.0000840 + 2 -0.0008809 -0.0001062 0.0001062 0.0008809 -0.0001408 -0.0002756 + 3 -0.0026114 0.0008755 0.0008755 -0.0026114 0.0001761 0.0001760 + 7 8 9 10 11 12 + 1 0.0001754 -0.0010903 0.0012703 -0.0012703 0.0010903 -0.0001754 + 2 0.0006914 -0.0000835 -0.0000197 0.0000197 0.0000835 -0.0006914 + 3 -0.0001862 0.0007625 0.0008075 0.0008075 0.0007625 -0.0001862 + 13 14 + 1 0.0001892 0.0000840 + 2 0.0001408 0.0002756 + 3 0.0001761 0.0001760 + Max gradient component = 2.611E-03 + RMS gradient = 7.983E-04 + Gradient time: CPU 1.34 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579238983 1.0919618486 -0.2350388228 + 2 C 0.7689626879 -0.1159256543 0.3084342607 + 3 C -0.7689566584 0.1159479872 0.3084322248 + 4 C -1.5579180540 -1.0919502883 -0.2350166468 + 5 H 2.6248665089 0.8904645058 -0.2124299389 + 6 H 1.3671154960 1.9762412219 0.3659795750 + 7 H 1.2734898295 1.3119011517 -1.2599704919 + 8 H 1.0945575619 -0.3328350845 1.3239964463 + 9 H 1.0167157026 -0.9891413024 -0.2912212561 + 10 H -1.0167098775 0.9891517486 -0.2912405164 + 11 H -1.0945511861 0.3328775480 1.3239902216 + 12 H -1.2734843348 -1.3119099076 -1.2599440530 + 13 H -2.6248606570 -0.8904524974 -0.2124113931 + 14 H -1.3671094468 -1.9762177479 0.3660192141 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461963148 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.838127 0.017008 0.045053 0.078337 0.083388 0.083409 + 0.084017 0.104208 0.141136 0.160001 0.162168 0.212506 + 0.234503 0.271527 0.286037 0.350893 0.352013 0.352643 + 0.352854 0.358369 1.242527 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001089 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00017759 + Step Taken. Stepsize is 0.071593 + + Maximum Tolerance Cnvgd? + Gradient 0.005470 0.000300 NO + Displacement 0.037455 0.001200 NO + Energy change -0.000655 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.076858 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.25608969 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541658 + C ( 3) 2.583222 1.556341 + C ( 4) 3.807546 2.583222 1.541658 + H ( 5) 1.086308 2.176981 3.523362 4.630721 + H ( 6) 1.086171 2.178780 2.841292 4.289493 1.759891 + H ( 7) 1.085821 2.175162 2.831848 3.847047 1.760279 1.759565 + H ( 8) 2.163384 1.087828 2.177620 3.172623 2.492767 2.521647 + H ( 9) 2.147144 1.087953 2.176616 2.570119 2.474932 3.056233 + H ( 10) 2.570119 2.176616 1.087953 2.147144 3.635881 2.669765 + H ( 11) 3.172623 2.177620 1.087828 2.163384 4.073494 3.117579 + H ( 12) 3.847047 2.831848 2.175162 1.085821 4.587925 4.520244 + H ( 13) 4.630721 3.523362 2.176981 1.086308 5.545218 4.958160 + H ( 14) 4.289493 2.841292 2.178780 1.086171 4.958160 4.816959 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065187 + H ( 9) 2.496428 1.746411 + H ( 10) 2.485301 2.975253 2.813214 + H ( 11) 3.629934 2.313706 2.975253 1.746411 + H ( 12) 3.644825 3.629934 2.485301 2.496428 3.065187 + H ( 13) 4.587925 4.073494 3.635881 2.474932 2.492767 1.760279 + H ( 14) 4.520244 3.117579 2.669765 3.056233 2.521647 1.759565 + H ( 13) + H ( 14) 1.759891 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3314567591 1.82e-01 + 2 -155.4373953347 1.09e-02 + 3 -155.4605430876 2.83e-03 + 4 -155.4620306500 3.31e-04 + 5 -155.4620501044 1.84e-05 + 6 -155.4620501722 3.37e-06 + 7 -155.4620501742 3.63e-07 + 8 -155.4620501742 5.51e-08 + 9 -155.4620501742 6.71e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 1.00s + SCF energy in the final basis set = -155.4620501742 + Total energy in the final basis set = -155.4620501742 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0251 -0.9424 -0.8281 -0.7579 + -0.6037 -0.5607 -0.5533 -0.5267 -0.4812 -0.4762 -0.4295 -0.4280 + -0.4142 + -- Virtual -- + 0.5963 0.6149 0.6387 0.6819 0.6908 0.7199 0.7453 0.7507 + 0.7726 0.7862 0.7920 0.8177 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176737 + 2 C -0.096598 + 3 C -0.096598 + 4 C -0.176737 + 5 H 0.057097 + 6 H 0.056094 + 7 H 0.056320 + 8 H 0.052054 + 9 H 0.051770 + 10 H 0.051770 + 11 H 0.052054 + 12 H 0.056320 + 13 H 0.057097 + 14 H 0.056094 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0135 + Tot 0.0135 + Quadrupole Moments (Debye-Ang) + XX -26.9918 XY -0.2817 YY -27.0078 + XZ 0.0000 YZ 0.0000 ZZ -26.5273 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3633 XYZ 0.3502 + YYZ -0.3310 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8568 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4425 XXXY -73.0683 XXYY -81.9317 + XYYY -73.1584 YYYY -160.6919 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.7106 XYZZ -24.2514 YYZZ -36.6097 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5427 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000924 0.0005026 -0.0005026 -0.0000924 0.0001638 -0.0000222 + 2 -0.0011071 0.0015187 -0.0015186 0.0011070 0.0001507 -0.0001847 + 3 -0.0024880 0.0022292 0.0022292 -0.0024880 -0.0001421 0.0002070 + 7 8 9 10 11 12 + 1 -0.0000189 -0.0002986 0.0003854 -0.0003854 0.0002986 0.0000189 + 2 0.0000185 -0.0000433 0.0002819 -0.0002819 0.0000433 -0.0000185 + 3 0.0000822 0.0000792 0.0000326 0.0000326 0.0000792 0.0000822 + 13 14 + 1 -0.0001638 0.0000222 + 2 -0.0001507 0.0001847 + 3 -0.0001421 0.0002070 + Max gradient component = 2.488E-03 + RMS gradient = 8.573E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582469108 1.0937277706 -0.2311352557 + 2 C 0.7696958685 -0.1145401904 0.3119896541 + 3 C -0.7696898378 0.1145625937 0.3119876459 + 4 C -1.5582410652 -1.0937161329 -0.2311130446 + 5 H 2.6254659707 0.8912437388 -0.2207051402 + 6 H 1.3745938119 1.9777061014 0.3727042615 + 7 H 1.2634367368 1.3133583121 -1.2528279886 + 8 H 1.1048122188 -0.3430608750 1.3213684472 + 9 H 1.0084196823 -0.9806266985 -0.3016442570 + 10 H -1.0084138608 0.9806369381 -0.3016633514 + 11 H -1.1048058439 0.3431032863 1.3213620233 + 12 H -1.2634312396 -1.3133669264 -1.2528015243 + 13 H -2.6254601216 -0.8912318944 -0.2206865788 + 14 H -1.3745877603 -1.9776824942 0.3727439322 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462050174 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.017906 0.044797 0.078250 0.083446 0.083832 0.104710 + 0.130912 0.160042 0.169479 0.194889 0.240548 0.281746 + 0.285878 0.351167 0.351831 0.352679 0.353620 0.359737 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001422 + Step Taken. Stepsize is 0.010763 + + Maximum Tolerance Cnvgd? + Gradient 0.001085 0.000300 NO + Displacement 0.006799 0.001200 NO + Energy change -0.000087 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.015502 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.29773325 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541595 + C ( 3) 2.581007 1.555053 + C ( 4) 3.804862 2.581007 1.541595 + H ( 5) 1.086127 2.175152 3.520138 4.626526 + H ( 6) 1.086202 2.180319 2.840881 4.288715 1.760022 + H ( 7) 1.085926 2.175281 2.830091 3.844443 1.760359 1.759245 + H ( 8) 2.162875 1.087852 2.178106 3.172025 2.489701 2.523488 + H ( 9) 2.148731 1.088154 2.173995 2.564844 2.475385 3.058580 + H ( 10) 2.564844 2.173995 1.088154 2.148731 3.630201 2.665887 + H ( 11) 3.172025 2.178106 1.087852 2.162875 4.072248 3.118827 + H ( 12) 3.844443 2.830091 2.175281 1.085926 4.583734 4.519176 + H ( 13) 4.626526 3.520138 2.175152 1.086127 5.539983 4.955530 + H ( 14) 4.288715 2.840881 2.180319 1.086202 4.955530 4.818360 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064955 + H ( 9) 2.497257 1.746580 + H ( 10) 2.480339 2.974357 2.809619 + H ( 11) 3.629306 2.316816 2.974357 1.746580 + H ( 12) 3.641952 3.629306 2.480339 2.497257 3.064955 + H ( 13) 4.583734 4.072248 3.630201 2.475385 2.489701 1.760359 + H ( 14) 4.519176 3.118827 2.665887 3.058580 2.523488 1.759245 + H ( 13) + H ( 14) 1.760022 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3331706529 1.82e-01 + 2 -155.4374118341 1.09e-02 + 3 -155.4605503011 2.83e-03 + 4 -155.4620367501 3.31e-04 + 5 -155.4620561852 1.83e-05 + 6 -155.4620562527 3.36e-06 + 7 -155.4620562547 3.62e-07 + 8 -155.4620562547 5.49e-08 + 9 -155.4620562547 6.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.28s wall 0.00s + SCF energy in the final basis set = -155.4620562547 + Total energy in the final basis set = -155.4620562547 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8282 -0.7579 + -0.6038 -0.5607 -0.5533 -0.5265 -0.4816 -0.4760 -0.4298 -0.4279 + -0.4141 + -- Virtual -- + 0.5972 0.6144 0.6392 0.6814 0.6903 0.7204 0.7452 0.7509 + 0.7728 0.7864 0.7920 0.8179 0.8478 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176740 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176740 + 5 H 0.057063 + 6 H 0.056146 + 7 H 0.056261 + 8 H 0.052056 + 9 H 0.051790 + 10 H 0.051790 + 11 H 0.052056 + 12 H 0.056261 + 13 H 0.057063 + 14 H 0.056146 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -27.0021 XY -0.2824 YY -26.9984 + XZ 0.0000 YZ 0.0000 ZZ -26.5305 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3536 XYZ 0.3519 + YYZ -0.3373 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8786 + Hexadecapole Moments (Debye-Ang^3) + XXXX -305.9845 XXXY -73.0272 XXYY -81.8531 + XYYY -73.0402 YYYY -160.6723 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6130 XYZZ -24.2293 YYZZ -36.6236 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5496 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002260 0.0000586 -0.0000586 0.0002260 -0.0000747 0.0000767 + 2 -0.0007719 0.0015091 -0.0015091 0.0007719 -0.0000967 0.0000351 + 3 -0.0020799 0.0020579 0.0020579 -0.0020799 -0.0000430 0.0000178 + 7 8 9 10 11 12 + 1 -0.0000681 -0.0001216 0.0000012 -0.0000012 0.0001216 0.0000681 + 2 0.0000906 -0.0000108 -0.0000730 0.0000730 0.0000108 -0.0000906 + 3 0.0000123 0.0000456 -0.0000107 -0.0000107 0.0000456 0.0000123 + 13 14 + 1 0.0000747 -0.0000767 + 2 0.0000967 -0.0000351 + 3 -0.0000430 0.0000178 + Max gradient component = 2.080E-03 + RMS gradient = 7.416E-04 + Gradient time: CPU 1.24 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5565076389 1.0938690676 -0.2308755931 + 2 C 0.7689952943 -0.1148743488 0.3125195411 + 3 C -0.7689892633 0.1148967627 0.3125175260 + 4 C -1.5565017933 -1.0938574248 -0.2308533797 + 5 H 2.6232218550 0.8897107787 -0.2203396320 + 6 H 1.3739578710 1.9790004379 0.3716622714 + 7 H 1.2617063383 1.3130297395 -1.2527838810 + 8 H 1.1062513450 -0.3436705394 1.3211481387 + 9 H 1.0049105335 -0.9816517514 -0.3015810985 + 10 H -1.0049047119 0.9816619923 -0.3016002144 + 11 H -1.1062449702 0.3437129464 1.3211417031 + 12 H -1.2617008411 -1.3130383529 -1.2527574238 + 13 H -2.6232160057 -0.8896989271 -0.2203211018 + 14 H -1.3739518198 -1.9789768513 0.3717019675 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462056255 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018168 0.036293 0.078453 0.083636 0.083835 0.105454 + 0.129557 0.160058 0.175474 0.197719 0.242576 0.285242 + 0.334271 0.351344 0.352043 0.352681 0.358132 0.393599 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000250 + Step Taken. Stepsize is 0.006637 + + Maximum Tolerance Cnvgd? + Gradient 0.000505 0.000300 NO + Displacement 0.005400 0.001200 NO + Energy change -0.000006 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.009086 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28175714 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541579 + C ( 3) 2.581833 1.555593 + C ( 4) 3.805811 2.581833 1.541579 + H ( 5) 1.086163 2.175412 3.521094 4.628033 + H ( 6) 1.086169 2.180106 2.840815 4.288685 1.759997 + H ( 7) 1.085922 2.175236 2.831529 3.845772 1.760302 1.759286 + H ( 8) 2.162137 1.087862 2.178761 3.173333 2.488644 2.522911 + H ( 9) 2.148838 1.088099 2.174566 2.566037 2.476140 3.058497 + H ( 10) 2.566037 2.174566 1.088099 2.148838 3.631582 2.665515 + H ( 11) 3.173333 2.178761 1.087862 2.162137 4.073250 3.119728 + H ( 12) 3.845772 2.831529 2.175236 1.085922 4.586260 4.519234 + H ( 13) 4.628033 3.521094 2.175412 1.086163 5.541851 4.955844 + H ( 14) 4.288685 2.840815 2.180106 1.086169 4.955844 4.817949 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064385 + H ( 9) 2.497078 1.746467 + H ( 10) 2.482860 2.974606 2.810729 + H ( 11) 3.631347 2.317578 2.974606 1.746467 + H ( 12) 3.643145 3.631347 2.482860 2.497078 3.064385 + H ( 13) 4.586260 4.073250 3.631582 2.476140 2.488644 1.760302 + H ( 14) 4.519234 3.119728 2.665515 3.058497 2.522911 1.759286 + H ( 13) + H ( 14) 1.759997 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000137 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325262280 1.82e-01 + 2 -155.4374097886 1.09e-02 + 3 -155.4605516611 2.83e-03 + 4 -155.4620385122 3.31e-04 + 5 -155.4620579618 1.83e-05 + 6 -155.4620580294 3.36e-06 + 7 -155.4620580314 3.62e-07 + 8 -155.4620580314 5.48e-08 + 9 -155.4620580314 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.27s wall 0.00s + SCF energy in the final basis set = -155.4620580314 + Total energy in the final basis set = -155.4620580314 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6038 -0.5607 -0.5533 -0.5266 -0.4816 -0.4759 -0.4298 -0.4278 + -0.4142 + -- Virtual -- + 0.5971 0.6144 0.6392 0.6815 0.6902 0.7203 0.7452 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096576 + 3 C -0.096576 + 4 C -0.176753 + 5 H 0.057073 + 6 H 0.056157 + 7 H 0.056247 + 8 H 0.052045 + 9 H 0.051807 + 10 H 0.051807 + 11 H 0.052045 + 12 H 0.056247 + 13 H 0.057073 + 14 H 0.056157 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0136 + Tot 0.0136 + Quadrupole Moments (Debye-Ang) + XX -26.9977 XY -0.2821 YY -26.9992 + XZ 0.0000 YZ 0.0000 ZZ -26.5321 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3473 XYZ 0.3518 + YYZ -0.3348 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8765 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.1772 XXXY -73.0465 XXYY -81.8866 + XYYY -73.0790 YYYY -160.6551 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6468 XYZZ -24.2380 YYZZ -36.6276 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5413 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001344 0.0002683 -0.0002683 0.0001344 -0.0000268 0.0000714 + 2 -0.0007978 0.0014601 -0.0014601 0.0007978 -0.0000499 -0.0000021 + 3 -0.0019510 0.0019167 0.0019167 -0.0019510 -0.0000652 0.0000188 + 7 8 9 10 11 12 + 1 -0.0000642 -0.0000063 0.0000264 -0.0000264 0.0000063 0.0000642 + 2 0.0000519 0.0000512 -0.0000375 0.0000375 -0.0000512 -0.0000519 + 3 0.0000163 0.0000176 0.0000468 0.0000468 0.0000176 0.0000163 + 13 14 + 1 0.0000268 -0.0000714 + 2 0.0000499 0.0000021 + 3 -0.0000652 0.0000188 + Max gradient component = 1.951E-03 + RMS gradient = 7.026E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5571239572 1.0938172314 -0.2309438882 + 2 C 0.7692877002 -0.1147442989 0.3123415817 + 3 C -0.7692816693 0.1147667092 0.3123395693 + 4 C -1.5571181115 -1.0938055899 -0.2309216757 + 5 H 2.6239914152 0.8903492616 -0.2189562008 + 6 H 1.3733110137 1.9791995760 0.3707821634 + 7 H 1.2635711069 1.3120634019 -1.2534021743 + 8 H 1.1069557968 -0.3426858641 1.3210365648 + 9 H 1.0055132957 -0.9818289231 -0.3011083082 + 10 H -1.0055074740 0.9818391734 -0.3011274274 + 11 H -1.1069494221 0.3427282688 1.3210301490 + 12 H -1.2635656100 -1.3120720276 -1.2533757356 + 13 H -2.6239855655 -0.8903373826 -0.2189376577 + 14 H -1.3733049628 -1.9791760068 0.3708218632 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462058031 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.013974 0.020574 0.078902 0.083494 0.083847 0.111470 + 0.131789 0.160166 0.172183 0.196081 0.241215 0.285391 + 0.346837 0.351555 0.352042 0.352682 0.358483 0.481330 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000278 + Step Taken. Stepsize is 0.013262 + + Maximum Tolerance Cnvgd? + Gradient 0.000164 0.000300 YES + Displacement 0.009263 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.016149 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27432519 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541569 + C ( 3) 2.582305 1.555753 + C ( 4) 3.806433 2.582305 1.541569 + H ( 5) 1.086215 2.175788 3.521757 4.629682 + H ( 6) 1.086161 2.179811 2.839541 4.287487 1.759988 + H ( 7) 1.085893 2.175146 2.833427 3.847163 1.760231 1.759384 + H ( 8) 2.161638 1.087853 2.178867 3.174020 2.487402 2.523122 + H ( 9) 2.148920 1.088065 2.174775 2.566764 2.477701 3.058370 + H ( 10) 2.566764 2.174775 1.088065 2.148920 3.632661 2.663327 + H ( 11) 3.174020 2.178867 1.087853 2.161638 4.073219 3.119269 + H ( 12) 3.847163 2.833427 2.175146 1.085893 4.589998 4.518203 + H ( 13) 4.629682 3.521757 2.175788 1.086215 5.544167 4.955139 + H ( 14) 4.287487 2.839541 2.179811 1.086161 4.955139 4.816210 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063914 + H ( 9) 2.496099 1.746427 + H ( 10) 2.486128 2.974464 2.811380 + H ( 11) 3.633831 2.317468 2.974464 1.746427 + H ( 12) 3.644150 3.633831 2.486128 2.496099 3.063914 + H ( 13) 4.589998 4.073219 3.632661 2.477701 2.487402 1.760231 + H ( 14) 4.518203 3.119269 2.663327 3.058370 2.523122 1.759384 + H ( 13) + H ( 14) 1.759988 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323584233 1.82e-01 + 2 -155.4374096535 1.09e-02 + 3 -155.4605536964 2.83e-03 + 4 -155.4620406885 3.31e-04 + 5 -155.4620601538 1.83e-05 + 6 -155.4620602215 3.37e-06 + 7 -155.4620602235 3.61e-07 + 8 -155.4620602236 5.46e-08 + 9 -155.4620602236 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 0.00s + SCF energy in the final basis set = -155.4620602236 + Total energy in the final basis set = -155.4620602236 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4759 -0.4298 -0.4278 + -0.4143 + -- Virtual -- + 0.5969 0.6145 0.6392 0.6816 0.6902 0.7201 0.7453 0.7508 + 0.7727 0.7865 0.7920 0.8179 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176753 + 2 C -0.096585 + 3 C -0.096585 + 4 C -0.176753 + 5 H 0.057079 + 6 H 0.056161 + 7 H 0.056242 + 8 H 0.052039 + 9 H 0.051818 + 10 H 0.051818 + 11 H 0.052039 + 12 H 0.056242 + 13 H 0.057079 + 14 H 0.056161 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0138 + Tot 0.0138 + Quadrupole Moments (Debye-Ang) + XX -26.9951 XY -0.2812 YY -27.0002 + XZ 0.0000 YZ 0.0000 ZZ -26.5328 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3398 XYZ 0.3498 + YYZ -0.3320 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8769 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3130 XXXY -73.0396 XXYY -81.9080 + XYYY -73.1060 YYYY -160.6020 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6728 XYZZ -24.2420 YYZZ -36.6317 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5276 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000732 0.0002656 -0.0002656 0.0000732 0.0000384 0.0000519 + 2 -0.0008314 0.0014908 -0.0014907 0.0008314 0.0000068 -0.0000321 + 3 -0.0019031 0.0018410 0.0018411 -0.0019031 -0.0000835 0.0000431 + 7 8 9 10 11 12 + 1 -0.0000424 0.0000474 0.0000277 -0.0000277 -0.0000474 0.0000424 + 2 -0.0000001 0.0001020 -0.0000110 0.0000110 -0.0001020 0.0000001 + 3 0.0000338 -0.0000040 0.0000727 0.0000727 -0.0000040 0.0000338 + 13 14 + 1 -0.0000384 -0.0000519 + 2 -0.0000068 0.0000321 + 3 -0.0000835 0.0000431 + Max gradient component = 1.903E-03 + RMS gradient = 6.913E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 9 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5576679433 1.0935839883 -0.2310182443 + 2 C 0.7693735681 -0.1147090617 0.3121700089 + 3 C -0.7693675373 0.1147314687 0.3121679973 + 4 C -1.5576620977 -1.0935723483 -0.2309960362 + 5 H 2.6248168588 0.8915208605 -0.2159254405 + 6 H 1.3711936456 1.9796092010 0.3689251706 + 7 H 1.2666513818 1.3097892765 -1.2546037006 + 8 H 1.1071017254 -0.3420280021 1.3209759437 + 9 H 1.0057290956 -0.9820739186 -0.3007739953 + 10 H -1.0057232737 0.9820841755 -0.3007931192 + 11 H -1.1070953507 0.3420704056 1.3209695410 + 12 H -1.2666458853 -1.3097979260 -1.2545773059 + 13 H -2.6248110081 -0.8915089213 -0.2159068739 + 14 H -1.3711875954 -1.9795856687 0.3689648778 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462060224 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.004584 0.020406 0.078926 0.083351 0.083831 0.111397 + 0.127680 0.160153 0.178963 0.193796 0.257618 0.285382 + 0.346455 0.351683 0.352061 0.352733 0.359256 0.587179 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000510 + Step Taken. Stepsize is 0.031952 + + Maximum Tolerance Cnvgd? + Gradient 0.000184 0.000300 YES + Displacement 0.019335 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.035853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.26862866 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541553 + C ( 3) 2.582579 1.556000 + C ( 4) 3.806707 2.582579 1.541553 + H ( 5) 1.086230 2.175965 3.522155 4.631822 + H ( 6) 1.086153 2.179637 2.836208 4.284132 1.759960 + H ( 7) 1.085888 2.175083 2.837013 3.849157 1.760222 1.759444 + H ( 8) 2.161416 1.087844 2.179098 3.174414 2.484678 2.525456 + H ( 9) 2.148893 1.088048 2.175122 2.567293 2.480574 3.058284 + H ( 10) 2.567293 2.175122 1.088048 2.148893 3.633778 2.657795 + H ( 11) 3.174414 2.179098 1.087844 2.161416 4.071789 3.117147 + H ( 12) 3.849157 2.837013 2.175083 1.085888 4.596825 4.515099 + H ( 13) 4.631822 3.522155 2.175965 1.086230 5.547464 4.952342 + H ( 14) 4.284132 2.836208 2.179637 1.086153 4.952342 4.812245 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063592 + H ( 9) 2.493323 1.746377 + H ( 10) 2.492105 2.974645 2.811953 + H ( 11) 3.638322 2.317678 2.974645 1.746377 + H ( 12) 3.645193 3.638322 2.492105 2.493323 3.063592 + H ( 13) 4.596825 4.071789 3.633778 2.480574 2.484678 1.760222 + H ( 14) 4.515099 3.117147 2.657795 3.058284 2.525456 1.759444 + H ( 13) + H ( 14) 1.759960 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3320874064 1.82e-01 + 2 -155.4374122683 1.09e-02 + 3 -155.4605570546 2.83e-03 + 4 -155.4620441520 3.31e-04 + 5 -155.4620636192 1.84e-05 + 6 -155.4620636870 3.37e-06 + 7 -155.4620636890 3.62e-07 + 8 -155.4620636890 5.46e-08 + 9 -155.4620636890 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 0.00s + SCF energy in the final basis set = -155.4620636890 + Total energy in the final basis set = -155.4620636890 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5969 0.6147 0.6391 0.6816 0.6901 0.7199 0.7454 0.7507 + 0.7727 0.7866 0.7919 0.8178 0.8477 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176759 + 2 C -0.096581 + 3 C -0.096581 + 4 C -0.176759 + 5 H 0.057080 + 6 H 0.056163 + 7 H 0.056237 + 8 H 0.052034 + 9 H 0.051825 + 10 H 0.051825 + 11 H 0.052034 + 12 H 0.056237 + 13 H 0.057080 + 14 H 0.056163 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0137 + Tot 0.0137 + Quadrupole Moments (Debye-Ang) + XX -26.9937 XY -0.2813 YY -27.0008 + XZ 0.0000 YZ 0.0000 ZZ -26.5332 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3247 XYZ 0.3434 + YYZ -0.3305 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.8888 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4573 XXXY -72.9926 XXYY -81.9264 + XYYY -73.1078 YYYY -160.4718 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6985 XYZZ -24.2387 YYZZ -36.6414 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.5034 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000352 0.0003627 -0.0003627 0.0000352 0.0000612 0.0000222 + 2 -0.0008576 0.0014508 -0.0014508 0.0008576 0.0000450 -0.0000442 + 3 -0.0018790 0.0018273 0.0018273 -0.0018790 -0.0000617 0.0000403 + 7 8 9 10 11 12 + 1 -0.0000162 0.0001027 0.0000414 -0.0000414 -0.0001027 0.0000162 + 2 -0.0000412 0.0001100 0.0000143 -0.0000143 -0.0001100 0.0000412 + 3 0.0000260 -0.0000319 0.0000789 0.0000789 -0.0000319 0.0000260 + 13 14 + 1 -0.0000612 -0.0000222 + 2 -0.0000450 0.0000442 + 3 -0.0000617 0.0000403 + Max gradient component = 1.879E-03 + RMS gradient = 6.863E-04 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 10 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582376156 1.0930103708 -0.2310585111 + 2 C 0.7694609731 -0.1149600967 0.3121024654 + 3 C -0.7694549423 0.1149825023 0.3121004488 + 4 C -1.5582317700 -1.0929987315 -0.2310363141 + 5 H 2.6258018596 0.8937441854 -0.2087968014 + 6 H 1.3659641398 1.9808137647 0.3643943951 + 7 H 1.2728406577 1.3045039542 -1.2572024412 + 8 H 1.1071854844 -0.3421119303 1.3209379349 + 9 H 1.0057371117 -0.9824760842 -0.3006272682 + 10 H -1.0057312898 0.9824863440 -0.3006464001 + 11 H -1.1071791097 0.3421543331 1.3209315306 + 12 H -1.2728351620 -1.3045126552 -1.2571761492 + 13 H -2.6257960064 -0.8937321050 -0.2087781903 + 14 H -1.3659580911 -1.9807903222 0.3644341244 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462063689 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003019 0.020311 0.078932 0.083289 0.083834 0.111509 + 0.125898 0.160161 0.179005 0.193118 0.257002 0.285326 + 0.346812 0.351761 0.352102 0.352737 0.359269 0.585848 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000251 + Step Taken. Stepsize is 0.022942 + + Maximum Tolerance Cnvgd? + Gradient 0.000416 0.000300 NO + Displacement 0.014855 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.024067 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.27536711 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541588 + C ( 3) 2.582209 1.555737 + C ( 4) 3.806307 2.582209 1.541588 + H ( 5) 1.086223 2.175955 3.521764 4.632513 + H ( 6) 1.086158 2.179712 2.833598 4.281511 1.759962 + H ( 7) 1.085890 2.175125 2.838954 3.849945 1.760254 1.759398 + H ( 8) 2.161924 1.087850 2.178756 3.173706 2.483363 2.528041 + H ( 9) 2.148790 1.088061 2.174787 2.566690 2.482447 3.058279 + H ( 10) 2.566690 2.174787 1.088061 2.148790 3.633499 2.653492 + H ( 11) 3.173706 2.178756 1.087850 2.161924 4.069811 3.114706 + H ( 12) 3.849945 2.838954 2.175125 1.085890 4.600658 4.512646 + H ( 13) 4.632513 3.521764 2.175955 1.086223 5.548803 4.949908 + H ( 14) 4.281511 2.833598 2.179712 1.086158 4.949908 4.809457 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.063874 + H ( 9) 2.491144 1.746449 + H ( 10) 2.494989 2.974540 2.811198 + H ( 11) 3.640460 2.317282 2.974540 1.746449 + H ( 12) 3.645397 3.640460 2.494989 2.491144 3.063874 + H ( 13) 4.600658 4.069811 3.633499 2.482447 2.483363 1.760254 + H ( 14) 4.512646 3.114706 2.653492 3.058279 2.528041 1.759398 + H ( 13) + H ( 14) 1.759962 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323189283 1.82e-01 + 2 -155.4374156587 1.09e-02 + 3 -155.4605588446 2.83e-03 + 4 -155.4620457467 3.31e-04 + 5 -155.4620652047 1.84e-05 + 6 -155.4620652724 3.37e-06 + 7 -155.4620652744 3.62e-07 + 8 -155.4620652744 5.46e-08 + 9 -155.4620652744 6.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.30s wall 1.00s + SCF energy in the final basis set = -155.4620652744 + Total energy in the final basis set = -155.4620652744 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0371 -11.0318 -11.0318 -1.0252 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5609 -0.5533 -0.5266 -0.4814 -0.4760 -0.4298 -0.4277 + -0.4143 + -- Virtual -- + 0.5971 0.6148 0.6390 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176756 + 2 C -0.096578 + 3 C -0.096578 + 4 C -0.176756 + 5 H 0.057075 + 6 H 0.056158 + 7 H 0.056245 + 8 H 0.052037 + 9 H 0.051819 + 10 H 0.051819 + 11 H 0.052037 + 12 H 0.056245 + 13 H 0.057075 + 14 H 0.056158 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0134 + Tot 0.0134 + Quadrupole Moments (Debye-Ang) + XX -26.9961 XY -0.2813 YY -27.0005 + XZ 0.0000 YZ 0.0000 ZZ -26.5323 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3180 XYZ 0.3375 + YYZ -0.3321 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9015 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.4311 XXXY -72.9441 XXYY -81.9178 + XYYY -73.0848 YYYY -160.3867 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6940 XYZZ -24.2318 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4899 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000686 0.0002559 -0.0002559 0.0000686 0.0000513 0.0000018 + 2 -0.0008434 0.0014746 -0.0014746 0.0008433 0.0000403 -0.0000306 + 3 -0.0019626 0.0019275 0.0019275 -0.0019626 -0.0000298 0.0000203 + 7 8 9 10 11 12 + 1 0.0000058 0.0000545 0.0000082 -0.0000082 -0.0000545 -0.0000058 + 2 -0.0000331 0.0000580 0.0000195 -0.0000195 -0.0000580 0.0000331 + 3 0.0000170 -0.0000120 0.0000396 0.0000396 -0.0000120 0.0000170 + 13 14 + 1 -0.0000513 -0.0000018 + 2 -0.0000403 0.0000306 + 3 -0.0000298 0.0000203 + Max gradient component = 1.963E-03 + RMS gradient = 7.084E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 11 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5582613768 1.0926279514 -0.2310107854 + 2 C 0.7692876337 -0.1152318394 0.3122112132 + 3 C -0.7692816028 0.1152542472 0.3122091911 + 4 C -1.5582555312 -1.0926163113 -0.2309885960 + 5 H 2.6260367200 0.8951321415 -0.2039538578 + 6 H 1.3621920504 1.9817179155 0.3612857279 + 7 H 1.2765821393 1.3009854542 -1.2588240355 + 8 H 1.1066818714 -0.3430690441 1.3210092139 + 9 H 1.0051193215 -0.9825678051 -0.3009676736 + 10 H -1.0051134997 0.9825780582 -0.3009868076 + 11 H -1.1066754967 0.3431114483 1.3210027904 + 12 H -1.2765766442 -1.3009941873 -1.2587978119 + 13 H -2.6260308651 -0.8951199651 -0.2039352191 + 14 H -1.3621860027 -1.9816945346 0.3613254739 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065274 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.002999 0.019268 0.078843 0.083240 0.083833 0.109991 + 0.124367 0.160198 0.177922 0.193348 0.256173 0.285764 + 0.346394 0.351936 0.352251 0.352757 0.359261 0.472984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000054 + Step Taken. Stepsize is 0.006172 + + Maximum Tolerance Cnvgd? + Gradient 0.000234 0.000300 YES + Displacement 0.004565 0.001200 NO + Energy change -0.000002 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.005715 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.28302554 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522502 1.82e-01 + 2 -155.4374182793 1.09e-02 + 3 -155.4605593468 2.83e-03 + 4 -155.4620460612 3.31e-04 + 5 -155.4620655056 1.83e-05 + 6 -155.4620655734 3.36e-06 + 7 -155.4620655753 3.62e-07 + 8 -155.4620655754 5.48e-08 + 9 -155.4620655754 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.26s wall 0.00s + SCF energy in the final basis set = -155.4620655754 + Total energy in the final basis set = -155.4620655754 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.43 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 12 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065575 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 135.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.003314 0.018117 0.078788 0.083161 0.083840 0.106953 + 0.124614 0.160598 0.176460 0.193334 0.258393 0.287958 + 0.343142 0.351977 0.352405 0.352772 0.359077 0.410009 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000003 + Step Taken. Stepsize is 0.001191 + + Maximum Tolerance Cnvgd? + Gradient 0.000066 0.000300 YES + Displacement 0.000926 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Final energy is -155.462065575377 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.087844 +H 1 1.088096 2 106.764523 +C 1 1.541566 2 109.432820 3 -117.064977 0 +H 4 1.085908 1 110.556227 2 176.673650 0 +H 4 1.086175 1 110.916760 2 -63.311848 0 +H 4 1.086185 1 110.584802 2 56.767253 0 +C 1 1.555593 2 109.740314 3 118.484121 0 +H 8 1.087844 1 109.740314 2 19.782332 0 +H 8 1.088096 1 109.413745 2 136.615130 0 +C 8 1.541566 1 112.938956 2 -102.608843 0 +H 11 1.085908 8 110.556227 1 -60.763281 0 +H 11 1.086175 8 110.916760 1 59.251222 0 +H 11 1.086185 8 110.584802 1 179.330322 0 +$end + +PES scan, value: 135.0000 energy: -155.4620655754 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541566 + C ( 3) 2.581778 1.555593 + C ( 4) 3.805722 2.581778 1.541566 + H ( 5) 1.086185 2.175697 3.521233 4.631998 + H ( 6) 1.086175 2.179855 2.832820 4.280643 1.759982 + H ( 7) 1.085908 2.175130 2.838984 3.849553 1.760319 1.759351 + H ( 8) 2.162337 1.087844 2.178625 3.173053 2.483143 2.529185 + H ( 9) 2.148655 1.088096 2.174636 2.566103 2.482561 3.058315 + H ( 10) 2.566103 2.174636 1.088096 2.148655 3.632914 2.652351 + H ( 11) 3.173053 2.178625 1.087844 2.162337 4.068852 3.113683 + H ( 12) 3.849553 2.838984 2.175130 1.085908 4.600711 4.511753 + H ( 13) 4.631998 3.521233 2.175697 1.086185 5.548309 4.948885 + H ( 14) 4.280643 2.832820 2.179855 1.086175 4.948885 4.808750 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.064162 + H ( 9) 2.490434 1.746480 + H ( 10) 2.494933 2.974671 2.810672 + H ( 11) 3.640362 2.317303 2.974671 1.746480 + H ( 12) 3.644810 3.640362 2.494933 2.490434 3.064162 + H ( 13) 4.600711 4.068852 3.632914 2.482561 2.483143 1.760319 + H ( 14) 4.511753 3.113683 2.652351 3.058315 2.529185 1.759351 + H ( 13) + H ( 14) 1.759982 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000136 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3325522366 1.82e-01 + 2 -155.4374182657 1.09e-02 + 3 -155.4605593331 2.83e-03 + 4 -155.4620460476 3.31e-04 + 5 -155.4620654920 1.83e-05 + 6 -155.4620655598 3.36e-06 + 7 -155.4620655617 3.62e-07 + 8 -155.4620655618 5.48e-08 + 9 -155.4620655618 6.68e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.31s wall 1.00s + SCF energy in the final basis set = -155.4620655618 + Total energy in the final basis set = -155.4620655618 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0374 -11.0371 -11.0318 -11.0318 -1.0253 -0.9424 -0.8281 -0.7580 + -0.6037 -0.5608 -0.5533 -0.5266 -0.4815 -0.4760 -0.4298 -0.4277 + -0.4142 + -- Virtual -- + 0.5972 0.6148 0.6389 0.6815 0.6899 0.7198 0.7455 0.7508 + 0.7729 0.7866 0.7919 0.8177 0.8479 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176754 + 2 C -0.096571 + 3 C -0.096571 + 4 C -0.176754 + 5 H 0.057070 + 6 H 0.056153 + 7 H 0.056250 + 8 H 0.052043 + 9 H 0.051808 + 10 H 0.051808 + 11 H 0.052043 + 12 H 0.056250 + 13 H 0.057070 + 14 H 0.056153 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0132 + Tot 0.0132 + Quadrupole Moments (Debye-Ang) + XX -26.9983 XY -0.2821 YY -27.0001 + XZ 0.0000 YZ 0.0000 ZZ -26.5316 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.3176 XYZ 0.3358 + YYZ -0.3339 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.9081 + Hexadecapole Moments (Debye-Ang^3) + XXXX -306.3511 XXXY -72.9194 XXYY -81.9025 + XYYY -73.0557 YYYY -160.3612 XXXZ 0.0007 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0005 + XXZZ -63.6789 XYZZ -24.2247 YYZZ -36.6477 + XZZZ 0.0007 YZZZ 0.0005 ZZZZ -60.4891 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001173 0.0002494 -0.0002494 0.0001173 0.0000058 -0.0000029 + 2 -0.0008450 0.0014735 -0.0014735 0.0008449 0.0000058 -0.0000031 + 3 -0.0020171 0.0020165 0.0020165 -0.0020171 -0.0000016 0.0000057 + 7 8 9 10 11 12 + 1 0.0000005 0.0000143 0.0000077 -0.0000077 -0.0000143 -0.0000005 + 2 -0.0000092 0.0000109 0.0000025 -0.0000025 -0.0000109 0.0000092 + 3 0.0000008 -0.0000087 0.0000044 0.0000044 -0.0000087 0.0000008 + 13 14 + 1 -0.0000058 0.0000029 + 2 -0.0000058 0.0000031 + 3 -0.0000016 0.0000057 + Max gradient component = 2.017E-03 + RMS gradient = 7.269E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5579901727 1.0925057178 -0.2309476005 + 2 C 0.7691884536 -0.1154062263 0.3123451068 + 3 C -0.7691824227 0.1154286367 0.3123430812 + 4 C -1.5579843271 -1.0924940764 -0.2309254136 + 5 H 2.6257421706 0.8952308531 -0.2029023230 + 6 H 1.3612173420 1.9819590515 0.3605997529 + 7 H 1.2769709637 1.3001929320 -1.2590962346 + 8 H 1.1064486337 -0.3438568242 1.3210421926 + 9 H 1.0047951921 -0.9825233296 -0.3012910764 + 10 H -1.0047893704 0.9825335763 -0.3013102096 + 11 H -1.1064422590 0.3438992290 1.3210357534 + 12 H -1.2769654687 -1.3002016706 -1.2590700266 + 13 H -2.6257363154 -0.8952186558 -0.2028836824 + 14 H -1.3612112946 -1.9819356842 0.3606395033 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462065562 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 135.000 150.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 33 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053595 0.078289 0.083225 + 0.083225 0.083491 0.083491 0.103918 0.121249 0.132305 + 0.160000 0.160000 0.160000 0.160000 0.160000 0.219526 + 0.219527 0.271811 0.283806 0.283806 0.350337 0.350337 + 0.350630 0.350630 0.352572 0.352572 0.352585 0.352585 + 0.352899 0.352899 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03315920 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03319529 + Step Taken. Stepsize is 0.253391 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253391 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.859732 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.12187237 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541594 + C ( 3) 2.579936 1.555486 + C ( 4) 3.884267 2.579936 1.541594 + H ( 5) 1.086179 2.175669 3.519199 4.700442 + H ( 6) 1.086173 2.179914 2.810531 4.303747 1.759978 + H ( 7) 1.085911 2.175194 2.857490 4.031695 1.760322 1.759323 + H ( 8) 2.085689 1.087852 2.179187 3.114859 2.400845 2.432944 + H ( 9) 2.222292 1.088099 2.170554 2.579350 2.562278 3.110078 + H ( 10) 2.579350 2.170554 1.088099 2.222292 3.643828 2.678327 + H ( 11) 3.114859 2.179187 1.087852 2.085689 4.012750 3.010352 + H ( 12) 4.031695 2.857490 2.175194 1.085911 4.774445 4.654223 + H ( 13) 4.700442 3.519199 2.175669 1.086179 5.607334 4.960968 + H ( 14) 4.303747 2.810531 2.179914 1.086173 4.960968 4.747542 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.008154 + H ( 9) 2.585940 1.748048 + H ( 10) 2.505100 2.971159 2.804521 + H ( 11) 3.600914 2.318430 2.971159 1.748048 + H ( 12) 3.956223 3.600914 2.505100 2.585940 3.008154 + H ( 13) 4.774445 4.012750 3.643828 2.562278 2.400845 1.760322 + H ( 14) 4.654223 3.010352 2.678327 3.110078 2.432944 1.759323 + H ( 13) + H ( 14) 1.759978 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3344982672 1.82e-01 + 2 -155.4341136831 1.09e-02 + 3 -155.4572627890 2.82e-03 + 4 -155.4587495405 3.28e-04 + 5 -155.4587686136 1.85e-05 + 6 -155.4587686826 3.41e-06 + 7 -155.4587686846 4.01e-07 + 8 -155.4587686847 6.63e-08 + 9 -155.4587686847 7.37e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4587686847 + Total energy in the final basis set = -155.4587686847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0370 -11.0366 -11.0320 -11.0320 -1.0254 -0.9433 -0.8272 -0.7580 + -0.6043 -0.5608 -0.5530 -0.5291 -0.4861 -0.4691 -0.4356 -0.4191 + -0.4153 + -- Virtual -- + 0.5993 0.6025 0.6515 0.6798 0.6834 0.7218 0.7423 0.7500 + 0.7698 0.7925 0.7926 0.8264 0.8411 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.176891 + 2 C -0.097116 + 3 C -0.097116 + 4 C -0.176891 + 5 H 0.057312 + 6 H 0.057989 + 7 H 0.054387 + 8 H 0.050538 + 9 H 0.053781 + 10 H 0.053781 + 11 H 0.050538 + 12 H 0.054387 + 13 H 0.057312 + 14 H 0.057989 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0695 + Tot 0.0695 + Quadrupole Moments (Debye-Ang) + XX -26.9878 XY -0.2358 YY -26.8781 + XZ 0.0000 YZ 0.0000 ZZ -26.6334 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4701 XYZ 0.4553 + YYZ 0.0777 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.4644 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.5101 XXXY -76.1989 XXYY -84.3794 + XYYY -76.6754 YYYY -167.8377 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6522 XYZZ -24.9851 YYZZ -35.9116 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9334 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003548 0.0005600 -0.0005600 -0.0003548 0.0000855 0.0013407 + 2 0.0036176 -0.0057191 0.0057187 -0.0036173 0.0000055 0.0017897 + 3 0.0144435 -0.0185703 -0.0185704 0.0144436 0.0000122 -0.0008104 + 7 8 9 10 11 12 + 1 -0.0013703 0.0065153 -0.0064647 0.0064647 -0.0065153 0.0013703 + 2 -0.0021024 0.0098924 -0.0067808 0.0067810 -0.0098925 0.0021024 + 3 0.0004124 -0.0012145 0.0057271 0.0057270 -0.0012143 0.0004123 + 13 14 + 1 -0.0000855 -0.0013407 + 2 -0.0000055 -0.0017897 + 3 0.0000122 -0.0008103 + Max gradient component = 1.857E-02 + RMS gradient = 6.452E-03 + Gradient time: CPU 1.45 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5850616509 1.1222676989 -0.1763038372 + 2 C 0.7668481628 -0.1297318315 0.1972392281 + 3 C -0.7668421712 0.1297519602 0.1972369178 + 4 C -1.5850557866 -1.1222549743 -0.1762810512 + 5 H 2.6495125217 0.9168749995 -0.1089040579 + 6 H 1.3556591350 1.9485982949 0.4902724983 + 7 H 1.3621381437 1.4343993418 -1.1922182721 + 8 H 1.1010028628 -0.3627182355 1.2059411861 + 9 H 0.9803183263 -1.0026508436 -0.4162779247 + 10 H -0.9803125438 1.0026588110 -0.4162974652 + 11 H -1.1009965273 0.3627583588 1.2059343712 + 12 H -1.3621326259 -1.4344067547 -1.1921893749 + 13 H -2.6495066344 -0.9168609390 -0.1088849802 + 14 H -1.3556530433 -1.9485723572 0.4903115855 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.458768685 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.518 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 26 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.931877 0.045000 0.061632 0.078290 0.083225 0.083282 + 0.083491 0.083865 0.103918 0.132305 0.147593 0.160000 + 0.185048 0.220290 0.271919 0.283878 0.350337 0.350416 + 0.351113 0.352572 0.352573 0.352585 0.352657 0.352899 + 0.353120 1.083361 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00055356 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00404181 + Step Taken. Stepsize is 0.168178 + + Maximum Tolerance Cnvgd? + Gradient 0.026535 0.000300 NO + Displacement 0.128099 0.001200 NO + Energy change 0.003297 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.180616 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.11633852 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542190 + C ( 3) 2.577452 1.554354 + C ( 4) 3.883896 2.577452 1.542190 + H ( 5) 1.086097 2.175917 3.516700 4.700636 + H ( 6) 1.085624 2.167712 2.792061 4.286979 1.761162 + H ( 7) 1.086582 2.188992 2.870510 4.052260 1.758935 1.759267 + H ( 8) 2.113753 1.089036 2.162889 3.080885 2.431796 2.447849 + H ( 9) 2.199168 1.087205 2.187211 2.608590 2.535398 3.084454 + H ( 10) 2.608590 2.187211 1.087205 2.199168 3.671914 2.704370 + H ( 11) 3.080885 2.162889 1.089036 2.113753 3.977710 2.949013 + H ( 12) 4.052260 2.870510 2.188992 1.086582 4.796180 4.661347 + H ( 13) 4.700636 3.516700 2.175917 1.086097 5.607487 4.943891 + H ( 14) 4.286979 2.792061 2.167712 1.085624 4.943891 4.710509 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.038763 + H ( 9) 2.575637 1.746507 + H ( 10) 2.540989 2.986481 2.814292 + H ( 11) 3.582781 2.284647 2.986481 1.746507 + H ( 12) 4.001180 3.582781 2.540989 2.575637 3.038763 + H ( 13) 4.796180 3.977710 3.671914 2.535398 2.431796 1.758935 + H ( 14) 4.661347 2.949013 2.704370 3.084454 2.447849 1.759267 + H ( 13) + H ( 14) 1.761162 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3323754250 1.82e-01 + 2 -155.4367012100 1.09e-02 + 3 -155.4598559529 2.83e-03 + 4 -155.4613424198 3.32e-04 + 5 -155.4613619374 1.84e-05 + 6 -155.4613620053 3.41e-06 + 7 -155.4613620073 3.57e-07 + 8 -155.4613620073 5.48e-08 + 9 -155.4613620073 6.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.16s wall 0.00s + SCF energy in the final basis set = -155.4613620073 + Total energy in the final basis set = -155.4613620073 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0376 -11.0372 -11.0318 -11.0318 -1.0254 -0.9428 -0.8274 -0.7582 + -0.6039 -0.5595 -0.5542 -0.5278 -0.4840 -0.4718 -0.4347 -0.4233 + -0.4142 + -- Virtual -- + 0.6035 0.6070 0.6450 0.6823 0.6846 0.7200 0.7437 0.7487 + 0.7687 0.7918 0.7943 0.8210 0.8418 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177020 + 2 C -0.096295 + 3 C -0.096295 + 4 C -0.177020 + 5 H 0.057151 + 6 H 0.057169 + 7 H 0.055260 + 8 H 0.050683 + 9 H 0.053052 + 10 H 0.053052 + 11 H 0.050683 + 12 H 0.055260 + 13 H 0.057151 + 14 H 0.057169 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0646 + Tot 0.0646 + Quadrupole Moments (Debye-Ang) + XX -27.0145 XY -0.2825 YY -26.9464 + XZ 0.0000 YZ 0.0000 ZZ -26.5596 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2772 XYZ 0.3182 + YYZ 0.0019 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.3839 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.6893 XXXY -76.1674 XXYY -84.4256 + XYYY -76.6811 YYYY -168.1829 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6114 XYZZ -24.8700 YYZZ -35.6496 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8326 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001012 -0.0004828 0.0004828 -0.0001012 -0.0000391 -0.0002780 + 2 0.0021412 -0.0059074 0.0059072 -0.0021410 -0.0001542 -0.0002624 + 3 0.0066833 -0.0120206 -0.0120207 0.0066834 -0.0003066 -0.0001153 + 7 8 9 10 11 12 + 1 0.0003949 0.0026496 -0.0020028 0.0020028 -0.0026496 -0.0003949 + 2 0.0002834 0.0061622 -0.0039791 0.0039792 -0.0061622 -0.0002834 + 3 -0.0002768 0.0010780 0.0049581 0.0049580 0.0010782 -0.0002768 + 13 14 + 1 0.0000391 0.0002780 + 2 0.0001542 0.0002624 + 3 -0.0003066 -0.0001153 + Max gradient component = 1.202E-02 + RMS gradient = 3.904E-03 + Gradient time: CPU 1.31 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5855573718 1.1212462128 -0.1749985450 + 2 C 0.7658729673 -0.1320769142 0.1933069503 + 3 C -0.7658669770 0.1320969650 0.1933045932 + 4 C -1.5855515071 -1.1212334623 -0.1749757791 + 5 H 2.6495980658 0.9168629827 -0.0998170821 + 6 H 1.3443561122 1.9339053731 0.5032239002 + 7 H 1.3760247270 1.4522099447 -1.1885164510 + 8 H 1.0717256384 -0.3953454332 1.2048125958 + 9 H 1.0060759468 -0.9838036074 -0.4382624083 + 10 H -1.0060701719 0.9838111390 -0.4382815664 + 11 H -1.0717193033 0.3953855342 1.2048051242 + 12 H -1.3760192079 -1.4522172841 -1.1884871960 + 13 H -2.6495921754 -0.9168487421 -0.0997980047 + 14 H -1.3443500161 -1.9338791787 0.5032626923 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461362007 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.913178 0.032601 0.045001 0.078294 0.083225 0.083303 + 0.083491 0.084189 0.103891 0.128468 0.159992 0.160000 + 0.207013 0.233378 0.271721 0.285018 0.350437 0.351849 + 0.352572 0.352573 0.352585 0.352721 0.358053 1.113642 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000020 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00314921 + Step Taken. Stepsize is 0.290321 + + Maximum Tolerance Cnvgd? + Gradient 0.008641 0.000300 NO + Displacement 0.198918 0.001200 NO + Energy change -0.002593 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.240476 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.14731942 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541159 + C ( 3) 2.578863 1.552188 + C ( 4) 3.886185 2.578863 1.541159 + H ( 5) 1.086183 2.176412 3.518242 4.700765 + H ( 6) 1.086225 2.171829 2.808782 4.302450 1.759058 + H ( 7) 1.085806 2.180960 2.856425 4.041473 1.761367 1.759431 + H ( 8) 2.150625 1.088251 2.154270 3.047013 2.474575 2.499250 + H ( 9) 2.163028 1.087838 2.189504 2.630943 2.497211 3.063089 + H ( 10) 2.630943 2.189504 1.087838 2.163028 3.689287 2.766533 + H ( 11) 3.047013 2.154270 1.088251 2.150625 3.955078 2.915749 + H ( 12) 4.041473 2.856425 2.180960 1.085806 4.776917 4.665840 + H ( 13) 4.700765 3.518242 2.176412 1.086183 5.606959 4.961008 + H ( 14) 4.302450 2.808782 2.171829 1.086225 4.961008 4.732472 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.060410 + H ( 9) 2.521767 1.746071 + H ( 10) 2.531326 3.007626 2.778055 + H ( 11) 3.529718 2.290964 3.007626 1.746071 + H ( 12) 3.982937 3.529718 2.531326 2.521767 3.060410 + H ( 13) 4.776917 3.955078 3.689287 2.497211 2.474575 1.761367 + H ( 14) 4.665840 2.915749 2.766533 3.063089 2.499250 1.759431 + H ( 13) + H ( 14) 1.759058 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000163 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3372242967 1.82e-01 + 2 -155.4387080761 1.09e-02 + 3 -155.4618769854 2.82e-03 + 4 -155.4633610833 3.32e-04 + 5 -155.4633806088 1.83e-05 + 6 -155.4633806764 3.37e-06 + 7 -155.4633806783 3.50e-07 + 8 -155.4633806784 5.43e-08 + 9 -155.4633806784 6.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4633806784 + Total energy in the final basis set = -155.4633806784 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0318 -1.0258 -0.9428 -0.8279 -0.7581 + -0.6056 -0.5555 -0.5547 -0.5300 -0.4829 -0.4736 -0.4317 -0.4277 + -0.4143 + -- Virtual -- + 0.6002 0.6144 0.6419 0.6832 0.6891 0.7245 0.7459 0.7492 + 0.7703 0.7887 0.7958 0.8116 0.8427 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177219 + 2 C -0.095881 + 3 C -0.095881 + 4 C -0.177219 + 5 H 0.057357 + 6 H 0.056301 + 7 H 0.056412 + 8 H 0.051262 + 9 H 0.051768 + 10 H 0.051768 + 11 H 0.051262 + 12 H 0.056412 + 13 H 0.057357 + 14 H 0.056301 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0363 + Tot 0.0363 + Quadrupole Moments (Debye-Ang) + XX -27.0116 XY -0.2960 YY -27.0221 + XZ 0.0000 YZ 0.0000 ZZ -26.4985 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0187 XYZ 0.2589 + YYZ -0.0958 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.8137 + Hexadecapole Moments (Debye-Ang^3) + XXXX -313.3391 XXXY -76.3317 XXYY -84.4226 + XYYY -76.7017 YYYY -168.6817 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.6212 XYZZ -25.0441 YYZZ -35.5118 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.8823 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0005249 -0.0006552 0.0006552 -0.0005249 0.0001241 -0.0002809 + 2 -0.0007629 -0.0007156 0.0007156 0.0007629 0.0002193 -0.0004333 + 3 -0.0015431 -0.0025773 -0.0025773 -0.0015431 0.0002700 0.0004558 + 7 8 9 10 11 12 + 1 0.0001562 -0.0011496 0.0015061 -0.0015061 0.0011496 -0.0001562 + 2 0.0003414 0.0019367 -0.0011426 0.0011427 -0.0019367 -0.0003414 + 3 0.0001992 0.0009031 0.0022923 0.0022923 0.0009032 0.0001992 + 13 14 + 1 -0.0001241 0.0002809 + 2 -0.0002193 0.0004333 + 3 0.0002700 0.0004558 + Max gradient component = 2.577E-03 + RMS gradient = 1.120E-03 + Gradient time: CPU 1.49 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5853094185 1.1235778830 -0.1660454597 + 2 C 0.7653675366 -0.1285949502 0.2012824950 + 3 C -0.7653615436 0.1286151591 0.2012802067 + 4 C -1.5853035507 -1.1235649551 -0.1660226477 + 5 H 2.6497884765 0.9155041011 -0.1078863080 + 6 H 1.3614445111 1.9353557898 0.5200929101 + 7 H 1.3564317533 1.4580932720 -1.1733629311 + 8 H 1.0534962253 -0.4497369398 1.2003521943 + 9 H 1.0211299187 -0.9416421168 -0.4746839353 + 10 H -1.0211241561 0.9416489265 -0.4747022525 + 11 H -1.0534898917 0.4497769523 1.2003436383 + 12 H -1.3564262291 -1.4581003111 -1.1733335661 + 13 H -2.6497825889 -0.9154900204 -0.1078672573 + 14 H -1.3614384093 -1.9353292610 0.5201317368 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463380678 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 149.998 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.877621 0.020820 0.045002 0.078356 0.083327 0.084198 + 0.103885 0.132305 0.145020 0.160000 0.160000 0.160673 + 0.218061 0.219527 0.236237 0.271649 0.283806 0.284998 + 0.350483 0.350630 0.351887 0.352572 0.352582 0.352585 + 0.352727 0.352899 0.357959 1.176677 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00001368 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00087082 + Step Taken. Stepsize is 0.185634 + + Maximum Tolerance Cnvgd? + Gradient 0.005921 0.000300 NO + Displacement 0.098240 0.001200 NO + Energy change -0.002019 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186140 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23320490 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541376 + C ( 3) 2.573163 1.550670 + C ( 4) 3.879074 2.573163 1.541376 + H ( 5) 1.085982 2.174675 3.512766 4.689017 + H ( 6) 1.086133 2.177598 2.818296 4.310351 1.759374 + H ( 7) 1.086086 2.178267 2.837169 4.023960 1.760905 1.758889 + H ( 8) 2.167529 1.088536 2.164528 3.035389 2.490339 2.529098 + H ( 9) 2.150440 1.088150 2.177418 2.617255 2.483619 3.058135 + H ( 10) 2.617255 2.177418 1.088150 2.150440 3.669982 2.789245 + H ( 11) 3.035389 2.164528 1.088536 2.167529 3.956678 2.909727 + H ( 12) 4.023960 2.837169 2.178267 1.086086 4.745368 4.665914 + H ( 13) 4.689017 3.512766 2.174675 1.085982 5.592953 4.969219 + H ( 14) 4.310351 2.818296 2.177598 1.086133 4.969219 4.747315 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070648 + H ( 9) 2.497712 1.747509 + H ( 10) 2.489911 3.020809 2.727396 + H ( 11) 3.495228 2.337105 3.020809 1.747509 + H ( 12) 3.961850 3.495228 2.489911 2.497712 3.070648 + H ( 13) 4.745368 3.956678 3.669982 2.483619 2.490339 1.760905 + H ( 14) 4.665914 2.909727 2.789245 3.058135 2.529098 1.758889 + H ( 13) + H ( 14) 1.759374 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3377896918 1.82e-01 + 2 -155.4392491874 1.09e-02 + 3 -155.4624100513 2.82e-03 + 4 -155.4638931042 3.30e-04 + 5 -155.4639124218 1.83e-05 + 6 -155.4639124891 3.32e-06 + 7 -155.4639124910 3.53e-07 + 8 -155.4639124910 5.61e-08 + 9 -155.4639124910 6.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4639124910 + Total energy in the final basis set = -155.4639124910 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0317 -11.0317 -1.0262 -0.9425 -0.8277 -0.7583 + -0.6066 -0.5547 -0.5534 -0.5305 -0.4834 -0.4733 -0.4307 -0.4299 + -0.4136 + -- Virtual -- + 0.6005 0.6158 0.6419 0.6822 0.6895 0.7282 0.7468 0.7503 + 0.7706 0.7854 0.7952 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177253 + 2 C -0.095607 + 3 C -0.095607 + 4 C -0.177253 + 5 H 0.057218 + 6 H 0.056100 + 7 H 0.056566 + 8 H 0.051637 + 9 H 0.051339 + 10 H 0.051339 + 11 H 0.051637 + 12 H 0.056566 + 13 H 0.057218 + 14 H 0.056100 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0168 + Tot 0.0168 + Quadrupole Moments (Debye-Ang) + XX -27.0353 XY -0.3049 YY -27.0363 + XZ 0.0000 YZ 0.0000 ZZ -26.4789 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1993 XYZ 0.2184 + YYZ -0.1920 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.2268 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7580 XXXY -76.2024 XXYY -84.2140 + XYYY -76.3205 YYYY -169.1285 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3004 XYZZ -25.0690 YYZZ -35.4468 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -53.9971 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004519 -0.0001183 0.0001183 0.0004519 -0.0001822 -0.0001143 + 2 -0.0007751 0.0003046 -0.0003046 0.0007751 -0.0001383 -0.0002549 + 3 -0.0034470 0.0018830 0.0018830 -0.0034470 0.0001631 0.0000875 + 7 8 9 10 11 12 + 1 0.0001578 -0.0010574 0.0011680 -0.0011680 0.0010574 -0.0001578 + 2 0.0006050 -0.0001753 -0.0001171 0.0001171 0.0001753 -0.0006050 + 3 -0.0001229 0.0007086 0.0007278 0.0007278 0.0007086 -0.0001229 + 13 14 + 1 0.0001823 0.0001143 + 2 0.0001383 0.0002549 + 3 0.0001631 0.0000875 + Max gradient component = 3.447E-03 + RMS gradient = 9.873E-04 + Gradient time: CPU 2.09 s wall 0.14 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5796216985 1.1254433469 -0.1582630968 + 2 C 0.7643916028 -0.1298152451 0.2099276125 + 3 C -0.7643856069 0.1298356253 0.2099252997 + 4 C -1.5796158281 -1.1254302647 -0.1582402498 + 5 H 2.6438091043 0.9113635872 -0.1261487920 + 6 H 1.3754374837 1.9345496925 0.5369645594 + 7 H 1.3301438472 1.4679167434 -1.1582909685 + 8 H 1.0619939758 -0.4875154886 1.1939973480 + 9 H 1.0072369253 -0.9193183915 -0.4984375937 + 10 H -1.0072311708 0.9193247303 -0.4984554732 + 11 H -1.0619876444 0.4875553751 1.1939880461 + 12 H -1.3301383178 -1.4679234837 -1.1582614177 + 13 H -2.6438032229 -0.9113498685 -0.1261298255 + 14 H -1.3754313762 -1.9345228293 0.5370033749 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463912491 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.847056 0.017581 0.045016 0.078274 0.083376 0.084052 + 0.104100 0.132305 0.138907 0.159999 0.160000 0.162468 + 0.208060 0.236139 0.272620 0.283806 0.284992 0.350630 + 0.350674 0.351801 0.352585 0.352663 0.352787 0.358532 + 1.225074 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000789 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00016256 + Step Taken. Stepsize is 0.067636 + + Maximum Tolerance Cnvgd? + Gradient 0.004691 0.000300 NO + Displacement 0.036400 0.001200 NO + Energy change -0.000532 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.077525 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.20312747 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541490 + C ( 3) 2.575916 1.551602 + C ( 4) 3.882564 2.575916 1.541490 + H ( 5) 1.086229 2.176929 3.516615 4.692272 + H ( 6) 1.086220 2.179426 2.827341 4.319179 1.759837 + H ( 7) 1.085744 2.174254 2.831276 4.020040 1.760092 1.759434 + H ( 8) 2.168129 1.088012 2.172787 3.040588 2.492502 2.534584 + H ( 9) 2.147128 1.088248 2.169668 2.612461 2.483665 3.057031 + H ( 10) 2.612461 2.169668 1.088248 2.147128 3.662962 2.799573 + H ( 11) 3.040588 2.172787 1.088012 2.168129 3.968706 2.919420 + H ( 12) 4.020040 2.831276 2.174254 1.085744 4.737411 4.668204 + H ( 13) 4.692272 3.516615 2.176929 1.086229 5.596318 4.980580 + H ( 14) 4.319179 2.827341 2.179426 1.086220 4.980580 4.758281 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067781 + H ( 9) 2.486369 1.748632 + H ( 10) 2.472034 3.024475 2.701392 + H ( 11) 3.487220 2.363596 3.024475 1.748632 + H ( 12) 3.953555 3.487220 2.472034 2.486369 3.067781 + H ( 13) 4.737411 3.968706 3.662962 2.483665 2.492502 1.760092 + H ( 14) 4.668204 2.919420 2.799573 3.057031 2.534584 1.759434 + H ( 13) + H ( 14) 1.759837 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3370168438 1.82e-01 + 2 -155.4393197027 1.09e-02 + 3 -155.4624906218 2.82e-03 + 4 -155.4639744333 3.29e-04 + 5 -155.4639936147 1.83e-05 + 6 -155.4639936819 3.33e-06 + 7 -155.4639936838 3.46e-07 + 8 -155.4639936838 5.37e-08 + 9 -155.4639936838 6.52e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4639936838 + Total energy in the final basis set = -155.4639936838 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0376 -11.0318 -11.0318 -1.0261 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5543 -0.5531 -0.5311 -0.4831 -0.4730 -0.4307 -0.4294 + -0.4145 + -- Virtual -- + 0.5979 0.6167 0.6439 0.6829 0.6894 0.7285 0.7472 0.7507 + 0.7705 0.7838 0.7943 0.8089 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177274 + 2 C -0.095690 + 3 C -0.095690 + 4 C -0.177274 + 5 H 0.057306 + 6 H 0.056109 + 7 H 0.056517 + 8 H 0.051799 + 9 H 0.051234 + 10 H 0.051234 + 11 H 0.051799 + 12 H 0.056517 + 13 H 0.057306 + 14 H 0.056109 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0084 + Tot 0.0084 + Quadrupole Moments (Debye-Ang) + XX -27.0184 XY -0.2960 YY -27.0515 + XZ 0.0000 YZ 0.0000 ZZ -26.4792 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2554 XYZ 0.2180 + YYZ -0.2192 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4104 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.9739 XXXY -76.3305 XXYY -84.3029 + XYYY -76.4755 YYYY -169.3761 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.3362 XYZZ -25.1778 YYZZ -35.4502 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0274 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000887 0.0004872 -0.0004872 -0.0000887 0.0001550 -0.0000714 + 2 -0.0009606 0.0013947 -0.0013946 0.0009605 0.0001673 -0.0001791 + 3 -0.0033563 0.0031890 0.0031890 -0.0033563 -0.0000993 0.0001384 + 7 8 9 10 11 12 + 1 0.0000214 -0.0003141 0.0003270 -0.0003270 0.0003141 -0.0000214 + 2 -0.0000098 -0.0000537 0.0002580 -0.0002580 0.0000537 0.0000098 + 3 0.0000658 0.0000435 0.0000190 0.0000190 0.0000435 0.0000658 + 13 14 + 1 -0.0001550 0.0000715 + 2 -0.0001673 0.0001791 + 3 -0.0000993 0.0001384 + Max gradient component = 3.356E-03 + RMS gradient = 1.090E-03 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5807146957 1.1269164209 -0.1545237549 + 2 C 0.7651139826 -0.1283343122 0.2133528547 + 3 C -0.7651079855 0.1283547604 0.2133505714 + 4 C -1.5807088240 -1.1269032646 -0.1545008783 + 5 H 2.6453179736 0.9121481249 -0.1348550013 + 6 H 1.3845198038 1.9348061104 0.5445443550 + 7 H 1.3212468178 1.4703584047 -1.1513009634 + 8 H 1.0725423130 -0.4962726122 1.1900207993 + 9 H 0.9986440351 -0.9094449913 -0.5074892962 + 10 H -0.9986382837 0.9094511507 -0.5075069829 + 11 H -1.0725359829 0.4963124200 1.1900113273 + 12 H -1.3212412860 -1.4703650065 -1.1512713673 + 13 H -2.6453120952 -0.9121345788 -0.1348360187 + 14 H -1.3845136937 -1.9347790970 0.5445831787 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463993684 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018610 0.044937 0.078279 0.083493 0.083935 0.104348 + 0.124980 0.160043 0.168819 0.193374 0.241914 0.283430 + 0.284751 0.350904 0.351637 0.352691 0.353235 0.361094 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00001223 + Step Taken. Stepsize is 0.009301 + + Maximum Tolerance Cnvgd? + Gradient 0.001012 0.000300 NO + Displacement 0.005448 0.001200 NO + Energy change -0.000081 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.014778 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23979726 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541373 + C ( 3) 2.573947 1.550507 + C ( 4) 3.880241 2.573947 1.541373 + H ( 5) 1.086064 2.175057 3.513638 4.688320 + H ( 6) 1.086253 2.180819 2.827438 4.319016 1.759899 + H ( 7) 1.085851 2.174349 2.829439 4.017762 1.760283 1.759182 + H ( 8) 2.167380 1.088063 2.173676 3.040515 2.489253 2.535807 + H ( 9) 2.148587 1.088415 2.167240 2.607736 2.483733 3.059180 + H ( 10) 2.607736 2.167240 1.088415 2.148587 3.657649 2.796945 + H ( 11) 3.040515 2.173676 1.088063 2.167380 3.968227 2.921406 + H ( 12) 4.017762 2.829439 2.174349 1.085851 4.733145 4.667903 + H ( 13) 4.688320 3.513638 2.175057 1.086064 5.591247 4.978639 + H ( 14) 4.319016 2.827438 2.180819 1.086253 4.978639 4.760228 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067395 + H ( 9) 2.487457 1.748680 + H ( 10) 2.466937 3.023931 2.697742 + H ( 11) 3.486660 2.367257 3.023931 1.748680 + H ( 12) 3.951274 3.486660 2.466937 2.487457 3.067395 + H ( 13) 4.733145 3.968227 3.657649 2.483733 2.489253 1.760283 + H ( 14) 4.667903 2.921406 2.796945 3.059180 2.535807 1.759182 + H ( 13) + H ( 14) 1.759899 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3386004982 1.82e-01 + 2 -155.4393342261 1.09e-02 + 3 -155.4624964531 2.82e-03 + 4 -155.4639792766 3.29e-04 + 5 -155.4639984476 1.82e-05 + 6 -155.4639985145 3.32e-06 + 7 -155.4639985164 3.45e-07 + 8 -155.4639985165 5.37e-08 + 9 -155.4639985164 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4639985164 + Total energy in the final basis set = -155.4639985164 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0318 -11.0317 -1.0263 -0.9425 -0.8276 -0.7584 + -0.6073 -0.5544 -0.5530 -0.5310 -0.4835 -0.4728 -0.4305 -0.4297 + -0.4144 + -- Virtual -- + 0.5988 0.6162 0.6443 0.6825 0.6889 0.7291 0.7470 0.7508 + 0.7707 0.7840 0.7944 0.8091 0.8423 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177279 + 2 C -0.095664 + 3 C -0.095664 + 4 C -0.177279 + 5 H 0.057268 + 6 H 0.056159 + 7 H 0.056454 + 8 H 0.051797 + 9 H 0.051265 + 10 H 0.051265 + 11 H 0.051797 + 12 H 0.056454 + 13 H 0.057268 + 14 H 0.056159 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0083 + Tot 0.0083 + Quadrupole Moments (Debye-Ang) + XX -27.0277 XY -0.2986 YY -27.0437 + XZ 0.0000 YZ 0.0000 ZZ -26.4819 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2444 XYZ 0.2215 + YYZ -0.2225 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4293 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.5922 XXXY -76.3093 XXYY -84.2376 + XYYY -76.3711 YYYY -169.3683 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2496 XYZZ -25.1565 YYZZ -35.4579 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0279 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0002407 0.0001107 -0.0001107 0.0002407 -0.0000706 0.0000421 + 2 -0.0007233 0.0013335 -0.0013334 0.0007232 -0.0000841 0.0000435 + 3 -0.0029364 0.0029533 0.0029533 -0.0029364 -0.0000177 0.0000024 + 7 8 9 10 11 12 + 1 -0.0000437 -0.0000725 -0.0000144 0.0000144 0.0000725 0.0000437 + 2 0.0000624 -0.0000244 -0.0000548 0.0000548 0.0000244 -0.0000624 + 3 0.0000008 0.0000267 -0.0000292 -0.0000292 0.0000267 0.0000008 + 13 14 + 1 0.0000706 -0.0000421 + 2 0.0000841 -0.0000435 + 3 -0.0000177 0.0000024 + Max gradient component = 2.953E-03 + RMS gradient = 9.697E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5791800455 1.1270676138 -0.1542472862 + 2 C 0.7645137287 -0.1286031079 0.2137738795 + 3 C -0.7645077315 0.1286235644 0.2137715907 + 4 C -1.5791741737 -1.1270544519 -0.1542244070 + 5 H 2.6432398522 0.9103959631 -0.1351446793 + 6 H 1.3846653012 1.9358992550 0.5442515740 + 7 H 1.3193020079 1.4705717180 -1.1510125458 + 8 H 1.0743691088 -0.4966829849 1.1896775049 + 9 H 0.9954050764 -0.9102865581 -0.5075494346 + 10 H -0.9953993250 0.9102927162 -0.5075671391 + 11 H -1.0743627788 0.4967227858 1.1896680254 + 12 H -1.3192964760 -1.4705783140 -1.1509829461 + 13 H -2.6432339739 -0.9103824227 -0.1351257321 + 14 H -1.3846591911 -1.9358722473 0.5442904193 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463998516 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018797 0.041996 0.078239 0.083569 0.083975 0.103531 + 0.121050 0.160059 0.174469 0.195542 0.245237 0.284613 + 0.330354 0.351341 0.351772 0.352688 0.357497 0.384646 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000146 + Step Taken. Stepsize is 0.004225 + + Maximum Tolerance Cnvgd? + Gradient 0.000424 0.000300 NO + Displacement 0.003058 0.001200 NO + Energy change -0.000005 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.006741 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22213705 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731560 1.82e-01 + 2 -155.4393304602 1.09e-02 + 3 -155.4624968171 2.82e-03 + 4 -155.4639800978 3.29e-04 + 5 -155.4639992847 1.82e-05 + 6 -155.4639993518 3.32e-06 + 7 -155.4639993537 3.45e-07 + 8 -155.4639993538 5.36e-08 + 9 -155.4639993537 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 1.00s + SCF energy in the final basis set = -155.4639993537 + Total energy in the final basis set = -155.4639993537 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.56 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999354 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 150.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018224 0.031042 0.078766 0.083480 0.083932 0.107056 + 0.120342 0.160260 0.171501 0.193182 0.241419 0.284582 + 0.344262 0.351477 0.351813 0.352691 0.359167 0.442844 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000039 + Step Taken. Stepsize is 0.003516 + + Maximum Tolerance Cnvgd? + Gradient 0.000074 0.000300 YES + Displacement 0.002357 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Final energy is -155.463999353746 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088071 +H 1 1.088356 2 106.914678 +C 1 1.541413 2 109.786548 3 -117.324702 0 +H 4 1.085836 1 110.510669 2 176.708787 0 +H 4 1.086107 1 110.582662 2 56.831486 0 +H 4 1.086218 1 110.981470 2 -63.275678 0 +C 1 1.550998 2 109.689595 3 118.267507 0 +H 8 1.088071 1 109.689595 2 35.345618 0 +H 8 1.088356 1 109.182713 2 152.196875 0 +C 8 1.541413 1 112.741485 2 -87.327197 0 +H 11 1.085836 8 110.510669 1 -60.672698 0 +H 11 1.086107 8 110.582662 1 179.450001 0 +H 11 1.086218 8 110.981470 1 59.342837 0 +$end + +PES scan, value: 150.0000 energy: -155.4639993537 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541413 + C ( 3) 2.574866 1.550998 + C ( 4) 3.881325 2.574866 1.541413 + H ( 5) 1.086107 2.175477 3.514720 4.689837 + H ( 6) 1.086218 2.180562 2.827680 4.319378 1.759840 + H ( 7) 1.085836 2.174368 2.830729 4.019104 1.760215 1.759229 + H ( 8) 2.166875 1.088071 2.174092 3.041723 2.488834 2.535125 + H ( 9) 2.148614 1.088356 2.167817 2.609002 2.484292 3.058970 + H ( 10) 2.609002 2.167817 1.088356 2.148614 3.659165 2.797092 + H ( 11) 3.041723 2.174092 1.088071 2.166875 3.969265 2.922239 + H ( 12) 4.019104 2.830729 2.174368 1.085836 4.735316 4.668406 + H ( 13) 4.689837 3.514720 2.175477 1.086107 5.593042 4.979306 + H ( 14) 4.319378 2.827680 2.180562 1.086218 4.979306 4.760200 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067015 + H ( 9) 2.487466 1.748571 + H ( 10) 2.469041 3.024185 2.698916 + H ( 11) 3.488403 2.367368 3.024185 1.748571 + H ( 12) 3.952589 3.488403 2.469041 2.487466 3.067015 + H ( 13) 4.735316 3.969265 3.659165 2.484292 2.488834 1.760215 + H ( 14) 4.668406 2.922239 2.797092 3.058970 2.535125 1.759229 + H ( 13) + H ( 14) 1.759840 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000164 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3378731395 1.82e-01 + 2 -155.4393304438 1.09e-02 + 3 -155.4624968006 2.82e-03 + 4 -155.4639800813 3.29e-04 + 5 -155.4639992683 1.82e-05 + 6 -155.4639993354 3.32e-06 + 7 -155.4639993373 3.45e-07 + 8 -155.4639993373 5.36e-08 + 9 -155.4639993373 6.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.10s wall 0.00s + SCF energy in the final basis set = -155.4639993373 + Total energy in the final basis set = -155.4639993373 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0379 -11.0375 -11.0318 -11.0317 -1.0262 -0.9426 -0.8276 -0.7584 + -0.6072 -0.5544 -0.5530 -0.5310 -0.4834 -0.4728 -0.4305 -0.4297 + -0.4145 + -- Virtual -- + 0.5985 0.6163 0.6443 0.6826 0.6889 0.7289 0.7470 0.7507 + 0.7706 0.7840 0.7944 0.8091 0.8422 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177288 + 2 C -0.095669 + 3 C -0.095669 + 4 C -0.177288 + 5 H 0.057281 + 6 H 0.056166 + 7 H 0.056449 + 8 H 0.051785 + 9 H 0.051276 + 10 H 0.051276 + 11 H 0.051785 + 12 H 0.056449 + 13 H 0.057281 + 14 H 0.056166 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0085 + Tot 0.0085 + Quadrupole Moments (Debye-Ang) + XX -27.0231 XY -0.2977 YY -27.0450 + XZ 0.0000 YZ 0.0000 ZZ -26.4827 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.2407 XYZ 0.2213 + YYZ -0.2206 XZZ -0.0001 YZZ -0.0002 + ZZZ -1.4240 + Hexadecapole Moments (Debye-Ang^3) + XXXX -311.7834 XXXY -76.3366 XXYY -84.2719 + XYYY -76.4187 YYYY -169.3749 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0006 + XXZZ -63.2850 XYZZ -25.1688 YYZZ -35.4619 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -54.0238 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001253 0.0002764 -0.0002764 0.0001253 -0.0000102 0.0000356 + 2 -0.0007576 0.0013352 -0.0013352 0.0007575 -0.0000161 -0.0000096 + 3 -0.0028790 0.0028515 0.0028516 -0.0028790 -0.0000371 0.0000084 + 7 8 9 10 11 12 + 1 -0.0000322 -0.0000042 0.0000208 -0.0000208 0.0000042 0.0000322 + 2 0.0000293 0.0000224 -0.0000125 0.0000125 -0.0000224 -0.0000293 + 3 0.0000088 0.0000196 0.0000278 0.0000278 0.0000196 0.0000088 + 13 14 + 1 0.0000102 -0.0000356 + 2 0.0000161 0.0000096 + 3 -0.0000371 0.0000084 + Max gradient component = 2.879E-03 + RMS gradient = 9.481E-04 + Gradient time: CPU 1.26 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5798117168 1.1271157458 -0.1543504838 + 2 C 0.7647967496 -0.1284002296 0.2135944498 + 3 C -0.7647907524 0.1284206825 0.2135921651 + 4 C -1.5798058450 -1.1271025860 -0.1543276035 + 5 H 2.6440007345 0.9109432439 -0.1343364514 + 6 H 1.3844728944 1.9360197186 0.5437810713 + 7 H 1.3207177974 1.4701842844 -1.1514537201 + 8 H 1.0748362127 -0.4958044768 1.1897026128 + 9 H 0.9961228593 -0.9103717686 -0.5071884801 + 10 H -0.9961171078 0.9103779340 -0.5072061860 + 11 H -1.0748298827 0.4958442782 1.1896931509 + 12 H -1.3207122656 -1.4701908892 -1.1514241276 + 13 H -2.6439948559 -0.9109296875 -0.1343174931 + 14 H -1.3844667845 -1.9359927202 0.5438199190 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463999337 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 150.000 165.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 36 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053671 0.078360 0.078387 + 0.083181 0.083181 0.083520 0.083520 0.103635 0.103639 + 0.120998 0.132112 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.160000 0.219544 0.219545 0.275665 0.283942 + 0.283942 0.350033 0.350033 0.350366 0.350366 0.352533 + 0.352533 0.352664 0.352664 0.352983 0.352983 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03262219 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03373777 + Step Taken. Stepsize is 0.253397 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253393 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.853560 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.13906885 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541399 + C ( 3) 2.573106 1.550894 + C ( 4) 3.929556 2.573106 1.541399 + H ( 5) 1.086118 2.175524 3.512852 4.731264 + H ( 6) 1.086230 2.180481 2.805289 4.298097 1.759857 + H ( 7) 1.085824 2.174348 2.849369 4.167467 1.760204 1.759262 + H ( 8) 2.090319 1.088058 2.174745 2.980572 2.406527 2.438846 + H ( 9) 2.222496 1.088363 2.163891 2.639385 2.564486 3.110911 + H ( 10) 2.639385 2.163891 1.088363 2.222496 3.685348 2.838212 + H ( 11) 2.980572 2.174745 1.088058 2.090319 3.911446 2.820190 + H ( 12) 4.167467 2.849369 2.174348 1.085824 4.879455 4.756875 + H ( 13) 4.731264 3.512852 2.175524 1.086118 5.627848 4.949041 + H ( 14) 4.298097 2.805289 2.180481 1.086230 4.949041 4.640874 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011217 + H ( 9) 2.583149 1.750004 + H ( 10) 2.506397 3.021261 2.692494 + H ( 11) 3.439305 2.368318 3.021261 1.750004 + H ( 12) 4.228295 3.439305 2.506397 2.583149 3.011217 + H ( 13) 4.879455 3.911446 3.685348 2.564486 2.406527 1.760204 + H ( 14) 4.756875 2.820190 2.838212 3.110911 2.438846 1.759262 + H ( 13) + H ( 14) 1.759857 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3395871800 1.82e-01 + 2 -155.4364429630 1.09e-02 + 3 -155.4596182492 2.82e-03 + 4 -155.4611018146 3.26e-04 + 5 -155.4611206812 1.84e-05 + 6 -155.4611207499 3.36e-06 + 7 -155.4611207519 3.93e-07 + 8 -155.4611207520 6.68e-08 + 9 -155.4611207520 7.18e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.06s wall 0.00s + SCF energy in the final basis set = -155.4611207520 + Total energy in the final basis set = -155.4611207520 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0375 -11.0372 -11.0319 -11.0319 -1.0263 -0.9432 -0.8270 -0.7583 + -0.6077 -0.5543 -0.5525 -0.5332 -0.4869 -0.4688 -0.4328 -0.4243 + -0.4150 + -- Virtual -- + 0.6022 0.6046 0.6511 0.6845 0.6856 0.7300 0.7416 0.7499 + 0.7677 0.7917 0.7958 0.8131 0.8370 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177427 + 2 C -0.096095 + 3 C -0.096095 + 4 C -0.177427 + 5 H 0.057500 + 6 H 0.058140 + 7 H 0.054456 + 8 H 0.050134 + 9 H 0.053293 + 10 H 0.053293 + 11 H 0.050134 + 12 H 0.054456 + 13 H 0.057500 + 14 H 0.058140 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0632 + Tot 0.0632 + Quadrupole Moments (Debye-Ang) + XX -27.0144 XY -0.2711 YY -26.9717 + XZ 0.0000 YZ 0.0000 ZZ -26.5479 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.5732 XYZ 0.3413 + YYZ 0.1332 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1720 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1910 XXXY -78.4070 XXYY -85.8386 + XYYY -78.7500 YYYY -174.1998 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.2276 XYZZ -25.5973 YYZZ -34.8992 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9371 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001271 0.0010877 -0.0010877 -0.0001271 0.0000868 0.0014016 + 2 0.0016670 -0.0031318 0.0031314 -0.0016667 0.0000096 0.0019147 + 3 0.0142951 -0.0187496 -0.0187496 0.0142951 0.0000437 -0.0005087 + 7 8 9 10 11 12 + 1 -0.0014109 0.0066483 -0.0065334 0.0065334 -0.0066483 0.0014109 + 2 -0.0021578 0.0096042 -0.0071725 0.0071726 -0.0096042 0.0021578 + 3 0.0001574 0.0001998 0.0045623 0.0045621 0.0002000 0.0001573 + 13 14 + 1 -0.0000868 -0.0014016 + 2 -0.0000096 -0.0019147 + 3 0.0000437 -0.0005087 + Max gradient component = 1.875E-02 + RMS gradient = 6.301E-03 + Gradient time: CPU 1.60 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5964637862 1.1452865494 -0.0976027461 + 2 C 0.7632076182 -0.1372380319 0.0940395588 + 3 C -0.7632016617 0.1372561150 0.0940370984 + 4 C -1.5964578951 -1.1452722648 -0.0975794999 + 5 H 2.6579876958 0.9237425661 -0.0364728681 + 6 H 1.3586924642 1.8810761433 0.6652689072 + 7 H 1.3962883516 1.5874503258 -1.0689086551 + 8 H 1.0703412794 -0.5065468020 1.0703340751 + 9 H 0.9797577909 -0.9232866193 -0.6269098857 + 10 H -0.9797520802 0.9232904115 -0.6269278532 + 11 H -1.0703349901 0.5065842374 1.0703243988 + 12 H -1.3962827917 -1.5874552944 -1.0688767124 + 13 H -2.6579817838 -0.9237270698 -0.0364536514 + 14 H -1.3586863129 -1.8810467369 0.6653066570 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.461120752 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.518 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 30 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.929789 0.045000 0.045000 0.061151 0.068297 0.078360 + 0.078387 0.083181 0.083252 0.083860 0.103635 0.103639 + 0.132112 0.146666 0.160000 0.183152 0.220317 0.275874 + 0.283942 0.284000 0.350033 0.350107 0.350786 0.352533 + 0.352618 0.352664 0.352668 0.352983 0.353208 1.085568 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00058523 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00402351 + Step Taken. Stepsize is 0.168305 + + Maximum Tolerance Cnvgd? + Gradient 0.027424 0.000300 NO + Displacement 0.128009 0.001200 NO + Energy change 0.002879 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.184285 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.15602383 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541915 + C ( 3) 2.569979 1.549304 + C ( 4) 3.927579 2.569979 1.541915 + H ( 5) 1.086039 2.175756 3.509754 4.729552 + H ( 6) 1.085623 2.167681 2.785276 4.277381 1.761143 + H ( 7) 1.086552 2.188511 2.862591 4.186638 1.758741 1.759227 + H ( 8) 2.118486 1.089224 2.157385 2.942776 2.437782 2.453239 + H ( 9) 2.199367 1.087531 2.180521 2.671185 2.537782 3.084904 + H ( 10) 2.671185 2.180521 1.087531 2.199367 3.716007 2.863642 + H ( 11) 2.942776 2.157385 1.089224 2.118486 3.873131 2.755566 + H ( 12) 4.186638 2.862591 2.188511 1.086552 4.899926 4.758923 + H ( 13) 4.729552 3.509754 2.175756 1.086039 5.625892 4.927293 + H ( 14) 4.277381 2.785276 2.167681 1.085623 4.927293 4.597701 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042175 + H ( 9) 2.573265 1.748660 + H ( 10) 2.551525 3.030942 2.704209 + H ( 11) 3.415238 2.340855 3.030942 1.748660 + H ( 12) 4.272506 3.415238 2.551525 2.573265 3.042175 + H ( 13) 4.899926 3.873131 3.716007 2.537782 2.437782 1.758741 + H ( 14) 4.758923 2.755566 2.863642 3.084904 2.453239 1.759227 + H ( 13) + H ( 14) 1.761143 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3384344349 1.82e-01 + 2 -155.4389778007 1.09e-02 + 3 -155.4621586985 2.82e-03 + 4 -155.4636414218 3.30e-04 + 5 -155.4636606920 1.83e-05 + 6 -155.4636607592 3.33e-06 + 7 -155.4636607612 3.42e-07 + 8 -155.4636607612 5.38e-08 + 9 -155.4636607612 6.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4636607612 + Total energy in the final basis set = -155.4636607612 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0380 -11.0377 -11.0318 -11.0318 -1.0265 -0.9427 -0.8272 -0.7585 + -0.6075 -0.5551 -0.5518 -0.5320 -0.4852 -0.4700 -0.4330 -0.4278 + -0.4144 + -- Virtual -- + 0.6030 0.6112 0.6496 0.6833 0.6852 0.7298 0.7436 0.7492 + 0.7673 0.7909 0.7976 0.8075 0.8366 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177601 + 2 C -0.095299 + 3 C -0.095299 + 4 C -0.177601 + 5 H 0.057379 + 6 H 0.057255 + 7 H 0.055392 + 8 H 0.050357 + 9 H 0.052517 + 10 H 0.052517 + 11 H 0.050357 + 12 H 0.055392 + 13 H 0.057379 + 14 H 0.057255 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0580 + Tot 0.0580 + Quadrupole Moments (Debye-Ang) + XX -27.0371 XY -0.3012 YY -27.0122 + XZ 0.0000 YZ 0.0000 ZZ -26.5045 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.3661 XYZ 0.1885 + YYZ 0.0546 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.2398 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0232 XXXY -78.2868 XXYY -85.7823 + XYYY -78.6518 YYYY -174.3705 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1531 XYZZ -25.5011 YYZZ -34.7186 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -49.9199 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000058 -0.0001569 0.0001569 0.0000058 -0.0000196 -0.0003015 + 2 0.0011892 -0.0033673 0.0033671 -0.0011891 -0.0001049 -0.0002681 + 3 0.0065135 -0.0116506 -0.0116507 0.0065135 -0.0003229 -0.0001353 + 7 8 9 10 11 12 + 1 0.0004175 0.0026496 -0.0021448 0.0021448 -0.0026496 -0.0004175 + 2 0.0003320 0.0055727 -0.0043089 0.0043090 -0.0055727 -0.0003320 + 3 -0.0002293 0.0017695 0.0040551 0.0040550 0.0017696 -0.0002293 + 13 14 + 1 0.0000196 0.0003015 + 2 0.0001049 0.0002681 + 3 -0.0003229 -0.0001353 + Max gradient component = 1.165E-02 + RMS gradient = 3.602E-03 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5959863667 1.1442563364 -0.0962530451 + 2 C 0.7620322704 -0.1392649502 0.0897457942 + 3 C -0.7620263154 0.1392829482 0.0897432933 + 4 C -1.5959804752 -1.1442420250 -0.0962298195 + 5 H 2.6570317746 0.9235137356 -0.0259890943 + 6 H 1.3443672864 1.8647929349 0.6758163376 + 7 H 1.4102987028 1.6045668680 -1.0628086028 + 8 H 1.0393605390 -0.5381603424 1.0646202044 + 9 H 1.0069326266 -0.9023724148 -0.6453830764 + 10 H -1.0069269222 0.9023758409 -0.6454006201 + 11 H -1.0393542516 0.5381976645 1.0646098909 + 12 H -1.4102931408 -1.6045717157 -1.0627763160 + 13 H -2.6570258591 -0.9234980315 -0.0259698824 + 14 H -1.3443611316 -1.8647633194 0.6758537598 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.463660761 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 27 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912973 0.034198 0.045000 0.045001 0.078359 0.078387 + 0.083282 0.084204 0.103615 0.103639 0.125827 0.159991 + 0.160000 0.206242 0.219545 0.231095 0.275611 0.283942 + 0.284938 0.350142 0.350366 0.351546 0.352660 0.352664 + 0.352725 0.357346 1.112473 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000016 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00273316 + Step Taken. Stepsize is 0.264884 + + Maximum Tolerance Cnvgd? + Gradient 0.008336 0.000300 NO + Displacement 0.184097 0.001200 NO + Energy change -0.002540 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.219375 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.18734872 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540881 + C ( 3) 2.571036 1.547368 + C ( 4) 3.928999 2.571036 1.540881 + H ( 5) 1.086100 2.176092 3.510950 4.730309 + H ( 6) 1.086215 2.172269 2.800706 4.291038 1.759007 + H ( 7) 1.085769 2.180170 2.849013 4.174920 1.761151 1.759346 + H ( 8) 2.152711 1.088546 2.148305 2.909688 2.477743 2.501787 + H ( 9) 2.165643 1.088134 2.183930 2.698560 2.501853 3.065550 + H ( 10) 2.698560 2.183930 1.088134 2.165643 3.736297 2.924110 + H ( 11) 2.909688 2.148305 1.088546 2.152711 3.850771 2.727783 + H ( 12) 4.174920 2.849013 2.180170 1.085769 4.882321 4.760581 + H ( 13) 4.730309 3.510950 2.176092 1.086100 5.626877 4.944290 + H ( 14) 4.291038 2.800706 2.172269 1.086215 4.944290 4.617942 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.061624 + H ( 9) 2.522167 1.748386 + H ( 10) 2.556245 3.041352 2.672198 + H ( 11) 3.360426 2.354599 3.041352 1.748386 + H ( 12) 4.252320 3.360426 2.556245 2.522167 3.061624 + H ( 13) 4.882321 3.850771 3.736297 2.501853 2.477743 1.761151 + H ( 14) 4.760581 2.727783 2.924110 3.065550 2.501787 1.759346 + H ( 13) + H ( 14) 1.759007 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3431836104 1.82e-01 + 2 -155.4406855557 1.09e-02 + 3 -155.4638762326 2.82e-03 + 4 -155.4653564872 3.30e-04 + 5 -155.4653757849 1.82e-05 + 6 -155.4653758517 3.29e-06 + 7 -155.4653758536 3.33e-07 + 8 -155.4653758536 5.19e-08 + 9 -155.4653758536 6.27e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4653758536 + Total energy in the final basis set = -155.4653758536 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0269 -0.9428 -0.8276 -0.7583 + -0.6086 -0.5554 -0.5484 -0.5345 -0.4845 -0.4709 -0.4314 -0.4305 + -0.4149 + -- Virtual -- + 0.6010 0.6162 0.6484 0.6840 0.6878 0.7334 0.7493 0.7497 + 0.7688 0.7850 0.7990 0.8013 0.8358 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177820 + 2 C -0.094934 + 3 C -0.094934 + 4 C -0.177820 + 5 H 0.057578 + 6 H 0.056390 + 7 H 0.056504 + 8 H 0.050924 + 9 H 0.051358 + 10 H 0.051358 + 11 H 0.050924 + 12 H 0.056504 + 13 H 0.057578 + 14 H 0.056390 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0309 + Tot 0.0309 + Quadrupole Moments (Debye-Ang) + XX -27.0322 XY -0.3044 YY -27.0563 + XZ 0.0000 YZ 0.0000 ZZ -26.4711 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0843 XYZ 0.1365 + YYZ -0.0050 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.2190 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.8005 XXXY -78.3724 XXYY -85.7726 + XYYY -78.6764 YYYY -174.5704 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.1783 XYZZ -25.6042 YYZZ -34.6232 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -49.9853 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004852 -0.0005079 0.0005079 -0.0004852 0.0001013 -0.0002308 + 2 -0.0004756 0.0002388 -0.0002389 0.0004756 0.0001668 -0.0003620 + 3 -0.0011109 -0.0026908 -0.0026908 -0.0011109 0.0003184 0.0003518 + 7 8 9 10 11 12 + 1 0.0000922 -0.0011038 0.0013276 -0.0013276 0.0011038 -0.0000922 + 2 0.0001965 0.0016216 -0.0013300 0.0013300 -0.0016216 -0.0001965 + 3 0.0002526 0.0009856 0.0018934 0.0018934 0.0009856 0.0002526 + 13 14 + 1 -0.0001013 0.0002308 + 2 -0.0001668 0.0003620 + 3 0.0003184 0.0003517 + Max gradient component = 2.691E-03 + RMS gradient = 1.018E-03 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5961310711 1.1452727055 -0.0879114776 + 2 C 0.7615229868 -0.1366448637 0.0976451435 + 3 C -0.7615170292 0.1366630183 0.0976426944 + 4 C -1.5961251767 -1.1452582288 -0.0878882318 + 5 H 2.6577875020 0.9228397819 -0.0329331886 + 6 H 1.3607256144 1.8654321374 0.6904313239 + 7 H 1.3925925675 1.6066248231 -1.0494832967 + 8 H 1.0209197418 -0.5862946387 1.0544425802 + 9 H 1.0228336582 -0.8596369124 -0.6724425689 + 10 H -1.0228279631 0.8596398021 -0.6724592601 + 11 H -1.0209134579 0.5863317589 1.0544313062 + 12 H -1.3925870010 -1.6066294067 -1.0494509752 + 13 H -2.6577815889 -0.9228242154 -0.0329139899 + 14 H -1.3607194545 -1.8654022322 0.6904687643 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465375854 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 164.998 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 28 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.882287 0.022049 0.045001 0.078387 0.078399 0.083303 + 0.084191 0.103609 0.103639 0.145835 0.160000 0.160671 + 0.215977 0.232547 0.275609 0.283942 0.284936 0.350033 + 0.350163 0.350366 0.351574 0.352533 0.352664 0.352667 + 0.352728 0.352983 0.357315 1.166364 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000986 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00068044 + Step Taken. Stepsize is 0.159387 + + Maximum Tolerance Cnvgd? + Gradient 0.005013 0.000300 NO + Displacement 0.084781 0.001200 NO + Energy change -0.001715 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.160907 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24400609 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541140 + C ( 3) 2.566566 1.546330 + C ( 4) 3.923694 2.566566 1.541140 + H ( 5) 1.085932 2.174674 3.506690 4.722637 + H ( 6) 1.086060 2.176919 2.809220 4.297577 1.759385 + H ( 7) 1.086107 2.178398 2.833089 4.161168 1.760599 1.758880 + H ( 8) 2.166759 1.088815 2.158223 2.901535 2.490696 2.526495 + H ( 9) 2.155181 1.088333 2.173069 2.691025 2.490588 3.061258 + H ( 10) 2.691025 2.173069 1.088333 2.155181 3.721226 2.947313 + H ( 11) 2.901535 2.158223 1.088815 2.166759 3.854245 2.727734 + H ( 12) 4.161168 2.833089 2.178398 1.086107 4.858284 4.760112 + H ( 13) 4.722637 3.506690 2.174674 1.085932 5.618339 4.953899 + H ( 14) 4.297577 2.809220 2.176919 1.086060 4.953899 4.628864 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.070460 + H ( 9) 2.502430 1.749591 + H ( 10) 2.529065 3.047828 2.625101 + H ( 11) 3.329457 2.400112 3.047828 1.749591 + H ( 12) 4.236654 3.329457 2.529065 2.502430 3.070460 + H ( 13) 4.858284 3.854245 3.721226 2.490588 2.490696 1.760599 + H ( 14) 4.760112 2.727734 2.947313 3.061258 2.526495 1.758880 + H ( 13) + H ( 14) 1.759385 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000181 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3430627528 1.82e-01 + 2 -155.4411243655 1.09e-02 + 3 -155.4643030159 2.82e-03 + 4 -155.4657823788 3.29e-04 + 5 -155.4658015410 1.81e-05 + 6 -155.4658016075 3.25e-06 + 7 -155.4658016093 3.32e-07 + 8 -155.4658016093 5.25e-08 + 9 -155.4658016093 6.33e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658016093 + Total energy in the final basis set = -155.4658016093 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9425 -0.8274 -0.7585 + -0.6091 -0.5554 -0.5468 -0.5351 -0.4849 -0.4707 -0.4318 -0.4311 + -0.4142 + -- Virtual -- + 0.6019 0.6167 0.6481 0.6831 0.6879 0.7354 0.7504 0.7523 + 0.7689 0.7804 0.7986 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177869 + 2 C -0.094702 + 3 C -0.094702 + 4 C -0.177869 + 5 H 0.057438 + 6 H 0.056219 + 7 H 0.056600 + 8 H 0.051255 + 9 H 0.051059 + 10 H 0.051059 + 11 H 0.051255 + 12 H 0.056600 + 13 H 0.057438 + 14 H 0.056219 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0126 + Tot 0.0126 + Quadrupole Moments (Debye-Ang) + XX -27.0531 XY -0.3120 YY -27.0583 + XZ 0.0000 YZ 0.0000 ZZ -26.4610 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.0773 XYZ 0.0993 + YYZ -0.0749 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.6000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7867 XXXY -78.2502 XXYY -85.6233 + XYYY -78.3922 YYYY -174.7729 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9777 XYZZ -25.5914 YYZZ -34.5756 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0498 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003032 -0.0002202 0.0002202 0.0003032 -0.0001573 -0.0001111 + 2 -0.0002202 0.0000346 -0.0000346 0.0002201 -0.0001315 -0.0002156 + 3 -0.0024643 0.0010679 0.0010679 -0.0024643 0.0001438 0.0000124 + 7 8 9 10 11 12 + 1 0.0001530 -0.0009839 0.0010773 -0.0010773 0.0009839 -0.0001530 + 2 0.0005044 -0.0002232 -0.0002069 0.0002069 0.0002232 -0.0005044 + 3 -0.0000644 0.0006131 0.0006915 0.0006915 0.0006131 -0.0000644 + 13 14 + 1 0.0001573 0.0001111 + 2 0.0001315 0.0002156 + 3 0.0001438 0.0000124 + Max gradient component = 2.464E-03 + RMS gradient = 7.199E-04 + Gradient time: CPU 1.25 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5924159585 1.1458978410 -0.0808952688 + 2 C 0.7607201550 -0.1381705191 0.1050180882 + 3 C -0.7607141948 0.1381888198 0.1050156086 + 4 C -1.5924100617 -1.1458832252 -0.0808720119 + 5 H 2.6541731872 0.9202327618 -0.0493319932 + 6 H 1.3743659493 1.8621969701 0.7058047524 + 7 H 1.3715005629 1.6144028191 -1.0355303071 + 8 H 1.0290024993 -0.6174723770 1.0451305878 + 9 H 1.0104820434 -0.8376861700 -0.6904472592 + 10 H -1.0104763544 0.8376887028 -0.6904635194 + 11 H -1.0289962186 0.6175093127 1.0451186987 + 12 H -1.3714949916 -1.6144071261 -1.0354978386 + 13 H -2.6541672796 -0.9202175204 -0.0493128474 + 14 H -1.3743597842 -1.8621667601 0.7058421333 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465801609 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.855531 0.017971 0.045002 0.078298 0.083353 0.084102 + 0.103639 0.103763 0.136893 0.159997 0.160000 0.162480 + 0.205028 0.219545 0.234829 0.276346 0.283942 0.285031 + 0.350315 0.351497 0.352533 0.352719 0.352774 0.358698 + 1.208326 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000539 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00015103 + Step Taken. Stepsize is 0.067059 + + Maximum Tolerance Cnvgd? + Gradient 0.003890 0.000300 NO + Displacement 0.035910 0.001200 NO + Energy change -0.000426 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.081243 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21611260 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541259 + C ( 3) 2.568880 1.547151 + C ( 4) 3.926515 2.568880 1.541259 + H ( 5) 1.086146 2.176712 3.510062 4.726038 + H ( 6) 1.086154 2.178399 2.817754 4.305397 1.759833 + H ( 7) 1.085791 2.175004 2.826976 4.156899 1.759836 1.759349 + H ( 8) 2.167358 1.088266 2.166629 2.907640 2.492759 2.531247 + H ( 9) 2.152323 1.088464 2.164965 2.687101 2.490864 3.060258 + H ( 10) 2.687101 2.164965 1.088464 2.152323 3.713736 2.958631 + H ( 11) 2.907640 2.166629 1.088266 2.167358 3.866985 2.739700 + H ( 12) 4.156899 2.826976 2.175004 1.085791 4.850685 4.761543 + H ( 13) 4.726038 3.510062 2.176712 1.086146 5.622404 4.965752 + H ( 14) 4.305397 2.817754 2.178399 1.086154 4.965752 4.637814 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.068051 + H ( 9) 2.492527 1.750712 + H ( 10) 2.513628 3.049484 2.596968 + H ( 11) 3.321133 2.427367 3.049484 1.750712 + H ( 12) 4.228883 3.321133 2.513628 2.492527 3.068051 + H ( 13) 4.850685 3.866985 3.713736 2.490864 2.492759 1.759836 + H ( 14) 4.761543 2.739700 2.958631 3.060258 2.531247 1.759349 + H ( 13) + H ( 14) 1.759833 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3423470175 1.82e-01 + 2 -155.4411955071 1.09e-02 + 3 -155.4643791529 2.82e-03 + 4 -155.4658590404 3.28e-04 + 5 -155.4658780892 1.81e-05 + 6 -155.4658781555 3.25e-06 + 7 -155.4658781573 3.27e-07 + 8 -155.4658781574 5.04e-08 + 9 -155.4658781574 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4658781574 + Total energy in the final basis set = -155.4658781574 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0270 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5551 -0.5465 -0.5356 -0.4846 -0.4706 -0.4323 -0.4302 + -0.4149 + -- Virtual -- + 0.5999 0.6175 0.6495 0.6837 0.6880 0.7350 0.7507 0.7537 + 0.7689 0.7783 0.7979 0.8006 0.8351 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177876 + 2 C -0.094777 + 3 C -0.094777 + 4 C -0.177876 + 5 H 0.057500 + 6 H 0.056227 + 7 H 0.056557 + 8 H 0.051407 + 9 H 0.050961 + 10 H 0.050961 + 11 H 0.051407 + 12 H 0.056557 + 13 H 0.057500 + 14 H 0.056227 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0041 + Tot 0.0041 + Quadrupole Moments (Debye-Ang) + XX -27.0404 XY -0.3051 YY -27.0718 + XZ 0.0000 YZ 0.0000 ZZ -26.4587 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1312 XYZ 0.0959 + YYZ -0.1007 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7849 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.0423 XXXY -78.3326 XXYY -85.6979 + XYYY -78.5273 YYYY -174.9054 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -63.0351 XYZZ -25.6640 YYZZ -34.5705 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0795 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001467 0.0002485 -0.0002485 -0.0001467 0.0001406 -0.0000938 + 2 -0.0003782 0.0005509 -0.0005508 0.0003782 0.0001583 -0.0001542 + 3 -0.0024441 0.0023756 0.0023756 -0.0024441 -0.0000512 0.0000799 + 7 8 9 10 11 12 + 1 0.0000512 -0.0002823 0.0002724 -0.0002724 0.0002823 -0.0000512 + 2 -0.0000426 -0.0000610 0.0002210 -0.0002210 0.0000610 0.0000426 + 3 0.0000435 -0.0000102 0.0000066 0.0000066 -0.0000102 0.0000435 + 13 14 + 1 -0.0001406 0.0000938 + 2 -0.0001583 0.0001542 + 3 -0.0000512 0.0000799 + Max gradient component = 2.444E-03 + RMS gradient = 7.699E-04 + Gradient time: CPU 1.42 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5936272518 1.1466288673 -0.0772887825 + 2 C 0.7613129236 -0.1371989707 0.1084990977 + 3 C -0.7613069622 0.1372173404 0.1084966375 + 4 C -1.5936213538 -1.1466141800 -0.0772655107 + 5 H 2.6559733585 0.9212445295 -0.0589366327 + 6 H 1.3842537234 1.8604401107 0.7141443376 + 7 H 1.3623418522 1.6170618903 -1.0281522647 + 8 H 1.0397851274 -0.6259857716 1.0400912643 + 9 H 1.0010476036 -0.8270239849 -0.6986084776 + 10 H -1.0010419175 0.8270263559 -0.6986245297 + 11 H -1.0397788485 0.6260226073 1.0400792101 + 12 H -1.3623362784 -1.6170660510 -1.0281197466 + 13 H -2.6559674542 -0.9212294785 -0.0589174662 + 14 H -1.3842475554 -1.8604097354 0.7141816870 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465878157 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019122 0.045001 0.078295 0.083496 0.084073 0.103908 + 0.121866 0.160049 0.168054 0.193796 0.240908 0.282947 + 0.284883 0.350455 0.351447 0.352713 0.353112 0.361407 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000942 + Step Taken. Stepsize is 0.007949 + + Maximum Tolerance Cnvgd? + Gradient 0.000911 0.000300 NO + Displacement 0.005525 0.001200 NO + Energy change -0.000077 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013689 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24560914 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541148 + C ( 3) 2.567177 1.546350 + C ( 4) 3.924502 2.567177 1.541148 + H ( 5) 1.085997 2.175035 3.507503 4.722602 + H ( 6) 1.086179 2.179562 2.818004 4.305389 1.759834 + H ( 7) 1.085899 2.175160 2.825143 4.154890 1.760093 1.759112 + H ( 8) 2.166633 1.088349 2.167707 2.907850 2.489914 2.531973 + H ( 9) 2.153672 1.088575 2.162930 2.683090 2.490841 3.062141 + H ( 10) 2.683090 2.162930 1.088575 2.153672 3.708980 2.956883 + H ( 11) 2.907850 2.167707 1.088349 2.166633 3.867013 2.741857 + H ( 12) 4.154890 2.825143 2.175160 1.085899 4.846711 4.761463 + H ( 13) 4.722602 3.507503 2.175035 1.085997 5.617990 4.964390 + H ( 14) 4.305389 2.818004 2.179562 1.086179 4.964390 4.639518 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067749 + H ( 9) 2.493891 1.750734 + H ( 10) 2.508876 3.049227 2.593604 + H ( 11) 3.320541 2.430763 3.049227 1.750734 + H ( 12) 4.227114 3.320541 2.508876 2.493891 3.067749 + H ( 13) 4.846711 3.867013 3.708980 2.490841 2.489914 1.760093 + H ( 14) 4.761463 2.741857 2.956883 3.062141 2.531973 1.759112 + H ( 13) + H ( 14) 1.759834 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3435218178 1.82e-01 + 2 -155.4412078995 1.09e-02 + 3 -155.4643835590 2.82e-03 + 4 -155.4658626675 3.28e-04 + 5 -155.4658817057 1.81e-05 + 6 -155.4658817719 3.24e-06 + 7 -155.4658817737 3.26e-07 + 8 -155.4658817738 5.05e-08 + 9 -155.4658817738 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 1.00s + SCF energy in the final basis set = -155.4658817738 + Total energy in the final basis set = -155.4658817738 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0272 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5355 -0.4849 -0.4705 -0.4323 -0.4305 + -0.4147 + -- Virtual -- + 0.6009 0.6171 0.6496 0.6833 0.6876 0.7356 0.7507 0.7535 + 0.7691 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177882 + 2 C -0.094744 + 3 C -0.094744 + 4 C -0.177882 + 5 H 0.057462 + 6 H 0.056271 + 7 H 0.056497 + 8 H 0.051398 + 9 H 0.050998 + 10 H 0.050998 + 11 H 0.051398 + 12 H 0.056497 + 13 H 0.057462 + 14 H 0.056271 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0040 + Tot 0.0040 + Quadrupole Moments (Debye-Ang) + XX -27.0489 XY -0.3089 YY -27.0658 + XZ 0.0000 YZ 0.0000 ZZ -26.4601 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1214 XYZ 0.1003 + YYZ -0.1023 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7979 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.7366 XXXY -78.3148 XXYY -85.6447 + XYYY -78.4337 YYYY -174.8970 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9636 XYZZ -25.6410 YYZZ -34.5720 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0782 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001568 0.0000055 -0.0000055 0.0001568 -0.0000675 0.0000152 + 2 -0.0002259 0.0003940 -0.0003939 0.0002259 -0.0000741 0.0000500 + 3 -0.0020590 0.0021005 0.0021005 -0.0020590 0.0000042 -0.0000113 + 7 8 9 10 11 12 + 1 -0.0000171 -0.0000315 -0.0000186 0.0000186 0.0000315 0.0000171 + 2 0.0000446 -0.0000495 -0.0000286 0.0000286 0.0000495 -0.0000446 + 3 -0.0000122 0.0000125 -0.0000346 -0.0000346 0.0000125 -0.0000122 + 13 14 + 1 0.0000675 -0.0000152 + 2 0.0000741 -0.0000500 + 3 0.0000042 -0.0000113 + Max gradient component = 2.100E-03 + RMS gradient = 6.511E-04 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5923430963 1.1466899954 -0.0770576137 + 2 C 0.7608473281 -0.1375252524 0.1088019181 + 3 C -0.7608413666 0.1375436282 0.1087994512 + 4 C -1.5923371982 -1.1466753035 -0.0770343412 + 5 H 2.6541973121 0.9196294959 -0.0598028284 + 6 H 1.3848143713 1.8610849167 0.7143697135 + 7 H 1.3603382585 1.6175917184 -1.0276373016 + 8 H 1.0415691754 -0.6263142758 1.0398147619 + 9 H 0.9981839137 -0.8278455584 -0.6987400882 + 10 H -0.9981782275 0.8278479268 -0.6987561576 + 11 H -1.0415628965 0.6263511061 1.0398027018 + 12 H -1.3603326845 -1.6175958689 -1.0276047737 + 13 H -2.6541914081 -0.9196144621 -0.0597836945 + 14 H -1.3848082033 -1.8610545369 0.7144070759 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465881774 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019220 0.044891 0.078291 0.083559 0.084130 0.102980 + 0.113786 0.160070 0.174576 0.195592 0.249323 0.284806 + 0.325051 0.351063 0.351453 0.352723 0.356544 0.380351 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000097 + Step Taken. Stepsize is 0.002997 + + Maximum Tolerance Cnvgd? + Gradient 0.000350 0.000300 NO + Displacement 0.001576 0.001200 NO + Energy change -0.000004 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004900 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.22982328 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429034052 1.82e-01 + 2 -155.4412038423 1.09e-02 + 3 -155.4643836015 2.82e-03 + 4 -155.4658631207 3.28e-04 + 5 -155.4658821721 1.81e-05 + 6 -155.4658822383 3.25e-06 + 7 -155.4658822402 3.26e-07 + 8 -155.4658822402 5.04e-08 + 9 -155.4658822402 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4658822402 + Total energy in the final basis set = -155.4658822402 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.37 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882240 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 165.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.018961 0.044278 0.078431 0.083579 0.084096 0.103991 + 0.113841 0.160293 0.172119 0.194313 0.241908 0.284397 + 0.340165 0.351299 0.351467 0.352723 0.358854 0.400984 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000002 + Step Taken. Stepsize is 0.000483 + + Maximum Tolerance Cnvgd? + Gradient 0.000036 0.000300 YES + Displacement 0.000279 0.001200 YES + Energy change -0.000000 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Final energy is -155.465882240183 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088341 +H 1 1.088528 2 107.068533 +C 1 1.541207 2 109.735207 3 -117.856917 0 +H 4 1.085876 1 110.586585 2 177.009176 0 +H 4 1.086043 1 110.603543 2 57.088771 0 +H 4 1.086150 1 110.900295 2 -62.983679 0 +C 1 1.546729 2 109.486310 3 118.168033 0 +H 8 1.088341 1 109.486310 2 49.635833 0 +H 8 1.088528 1 109.117561 2 166.519187 0 +C 8 1.541207 1 112.534337 2 -72.682088 0 +H 11 1.085876 8 110.586585 1 -60.813468 0 +H 11 1.086043 8 110.603543 1 179.266127 0 +H 11 1.086150 8 110.900295 1 59.193678 0 +$end + +PES scan, value: 165.0000 energy: -155.4658822402 + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541207 + C ( 3) 2.568041 1.546729 + C ( 4) 3.925537 2.568041 1.541207 + H ( 5) 1.086043 2.175509 3.508538 4.723983 + H ( 6) 1.086150 2.179312 2.818418 4.305926 1.759773 + H ( 7) 1.085876 2.175171 2.826153 4.156016 1.760020 1.759159 + H ( 8) 2.166243 1.088341 2.167935 2.908907 2.489853 2.531235 + H ( 9) 2.153691 1.088528 2.163351 2.684115 2.491295 3.061926 + H ( 10) 2.684115 2.163351 1.088528 2.153691 3.710245 2.957221 + H ( 11) 2.908907 2.167935 1.088341 2.166243 3.868028 2.742653 + H ( 12) 4.156016 2.826153 2.175171 1.085876 4.848384 4.762060 + H ( 13) 4.723983 3.508538 2.175509 1.086043 5.619601 4.965241 + H ( 14) 4.305926 2.818418 2.179312 1.086150 4.965241 4.639684 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067437 + H ( 9) 2.493998 1.750665 + H ( 10) 2.510324 3.049400 2.594535 + H ( 11) 3.321884 2.430555 3.049400 1.750665 + H ( 12) 4.228234 3.321884 2.510324 2.493998 3.067437 + H ( 13) 4.848384 3.868028 3.710245 2.491295 2.489853 1.760020 + H ( 14) 4.762060 2.742653 2.957221 3.061926 2.531235 1.759159 + H ( 13) + H ( 14) 1.759773 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000182 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3429033871 1.82e-01 + 2 -155.4412038241 1.09e-02 + 3 -155.4643835833 2.82e-03 + 4 -155.4658631026 3.28e-04 + 5 -155.4658821539 1.81e-05 + 6 -155.4658822202 3.25e-06 + 7 -155.4658822220 3.26e-07 + 8 -155.4658822220 5.04e-08 + 9 -155.4658822220 6.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.14s wall 0.00s + SCF energy in the final basis set = -155.4658822220 + Total energy in the final basis set = -155.4658822220 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0317 -11.0317 -1.0271 -0.9426 -0.8274 -0.7584 + -0.6095 -0.5552 -0.5464 -0.5356 -0.4848 -0.4705 -0.4323 -0.4304 + -0.4148 + -- Virtual -- + 0.6005 0.6172 0.6496 0.6835 0.6877 0.7354 0.7507 0.7534 + 0.7690 0.7785 0.7980 0.8008 0.8352 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177887 + 2 C -0.094753 + 3 C -0.094753 + 4 C -0.177887 + 5 H 0.057477 + 6 H 0.056277 + 7 H 0.056497 + 8 H 0.051387 + 9 H 0.051003 + 10 H 0.051003 + 11 H 0.051387 + 12 H 0.056497 + 13 H 0.057477 + 14 H 0.056277 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0043 + Tot 0.0043 + Quadrupole Moments (Debye-Ang) + XX -27.0448 XY -0.3074 YY -27.0672 + XZ 0.0000 YZ 0.0000 ZZ -26.4605 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ -0.1191 XYZ 0.1003 + YYZ -0.1013 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.7917 + Hexadecapole Moments (Debye-Ang^3) + XXXX -314.9002 XXXY -78.3421 XXYY -85.6747 + XYYY -78.4810 YYYY -174.9141 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9957 XYZZ -25.6546 YYZZ -34.5755 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -50.0773 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000369 0.0001201 -0.0001201 0.0000369 -0.0000026 0.0000082 + 2 -0.0002583 0.0004453 -0.0004453 0.0002582 0.0000008 -0.0000045 + 3 -0.0020345 0.0020320 0.0020320 -0.0020345 -0.0000076 -0.0000075 + 7 8 9 10 11 12 + 1 -0.0000059 0.0000052 0.0000019 -0.0000019 -0.0000052 0.0000059 + 2 0.0000099 0.0000004 0.0000023 -0.0000023 -0.0000004 -0.0000099 + 3 -0.0000015 0.0000088 0.0000103 0.0000103 0.0000088 -0.0000015 + 13 14 + 1 0.0000026 -0.0000082 + 2 -0.0000008 0.0000045 + 3 -0.0000076 -0.0000075 + Max gradient component = 2.034E-03 + RMS gradient = 6.381E-04 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5929121551 1.1467853380 -0.0771623950 + 2 C 0.7610824497 -0.1372898147 0.1086593169 + 3 C -0.7610764883 0.1373081876 0.1086568549 + 4 C -1.5929062570 -1.1467706482 -0.0771391204 + 5 H 2.6548866491 0.9201002159 -0.0594793020 + 6 H 1.3849355390 1.8610976786 0.7141809983 + 7 H 1.3612670859 1.6175424228 -1.0278756253 + 8 H 1.0419107639 -0.6255436868 1.0399114618 + 9 H 0.9987558967 -0.8278845646 -0.6984859085 + 10 H -0.9987502105 0.8278869381 -0.6985019785 + 11 H -1.0419044850 0.6255805190 1.0398994170 + 12 H -1.3612615120 -1.6175465781 -1.0278430981 + 13 H -2.6548807450 -0.9200851756 -0.0594601586 + 14 H -1.3849293710 -1.8610673025 0.7142183611 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.465882222 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 165.000 180.000 + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + Using Lagrange Multiplier Algorithm + + + 35 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.977753 0.045000 0.045000 0.053756 0.078426 0.083227 + 0.083227 0.083460 0.083460 0.103347 0.103349 0.120712 + 0.131891 0.160000 0.160000 0.160000 0.160000 0.160000 + 0.160000 0.219560 0.219560 0.279310 0.284123 0.284123 + 0.349833 0.349833 0.350050 0.350050 0.352614 0.352614 + 0.352740 0.352740 0.352936 0.352936 1.022753 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.03323419 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.03312011 + Step Taken. Stepsize is 0.253390 + + Maximum Tolerance Cnvgd? + Gradient 0.261800 0.000300 NO + Displacement 0.253390 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.850881 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23715786 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541178 + C ( 3) 2.566118 1.546638 + C ( 4) 3.940577 2.566118 1.541178 + H ( 5) 1.086047 2.175483 3.506464 4.734755 + H ( 6) 1.086163 2.179271 2.796100 4.239793 1.759794 + H ( 7) 1.085867 2.175132 2.844366 4.264813 1.760021 1.759184 + H ( 8) 2.089233 1.088329 2.168573 2.848280 2.407069 2.434437 + H ( 9) 2.227399 1.088540 2.159240 2.726661 2.571250 3.113527 + H ( 10) 2.726661 2.159240 1.088540 2.227399 3.747556 3.006343 + H ( 11) 2.848280 2.168573 1.088329 2.089233 3.811868 2.647754 + H ( 12) 4.264813 2.844366 2.175132 1.085867 4.955359 4.793664 + H ( 13) 4.734755 3.506464 2.175483 1.086047 5.626062 4.891577 + H ( 14) 4.239793 2.796100 2.179271 1.086163 4.891577 4.464241 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.011193 + H ( 9) 2.589744 1.752227 + H ( 10) 2.570280 3.046679 2.587008 + H ( 11) 3.266164 2.431069 3.046679 1.752227 + H ( 12) 4.459332 3.266164 2.570280 2.589744 3.011193 + H ( 13) 4.955359 3.811868 3.747556 2.571250 2.407069 1.760021 + H ( 14) 4.793664 2.647754 3.006343 3.113527 2.434437 1.759184 + H ( 13) + H ( 14) 1.759794 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3450810972 1.82e-01 + 2 -155.4375499383 1.09e-02 + 3 -155.4607378731 2.82e-03 + 4 -155.4622189645 3.25e-04 + 5 -155.4622376935 1.84e-05 + 6 -155.4622377625 3.31e-06 + 7 -155.4622377645 3.97e-07 + 8 -155.4622377645 6.90e-08 + 9 -155.4622377645 7.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 0.00s + SCF energy in the final basis set = -155.4622377645 + Total energy in the final basis set = -155.4622377645 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0378 -11.0375 -11.0319 -11.0318 -1.0273 -0.9429 -0.8271 -0.7582 + -0.6100 -0.5551 -0.5455 -0.5373 -0.4871 -0.4700 -0.4302 -0.4282 + -0.4141 + -- Virtual -- + 0.6019 0.6095 0.6475 0.6861 0.6897 0.7364 0.7465 0.7504 + 0.7674 0.7886 0.7990 0.8002 0.8340 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177619 + 2 C -0.095454 + 3 C -0.095454 + 4 C -0.177619 + 5 H 0.057553 + 6 H 0.058311 + 7 H 0.054392 + 8 H 0.049673 + 9 H 0.053145 + 10 H 0.053145 + 11 H 0.049673 + 12 H 0.054392 + 13 H 0.057553 + 14 H 0.058311 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0560 + Tot 0.0560 + Quadrupole Moments (Debye-Ang) + XX -27.0468 XY -0.3015 YY -27.0444 + XZ 0.0000 YZ 0.0000 ZZ -26.4787 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.7062 XYZ 0.2183 + YYZ 0.2152 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.8872 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1810 XXXY -79.0386 XXYY -86.1896 + XYYY -79.2717 YYYY -176.6714 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8992 XYZZ -25.7663 YYZZ -34.3025 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.6788 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005885 0.0012753 -0.0012754 0.0005886 0.0000351 0.0013726 + 2 -0.0001984 -0.0011556 0.0011552 0.0001987 -0.0000053 0.0020320 + 3 0.0155951 -0.0201608 -0.0201608 0.0155951 0.0001320 -0.0002126 + 7 8 9 10 11 12 + 1 -0.0014058 0.0066227 -0.0067520 0.0067520 -0.0066227 0.0014058 + 2 -0.0022078 0.0092612 -0.0074115 0.0074115 -0.0092612 0.0022078 + 3 -0.0001613 0.0015679 0.0032396 0.0032394 0.0015681 -0.0001613 + 13 14 + 1 -0.0000351 -0.0013726 + 2 0.0000053 -0.0020320 + 3 0.0001320 -0.0002125 + Max gradient component = 2.016E-02 + RMS gradient = 6.579E-03 + Gradient time: CPU 1.66 s wall 0.11 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5978269143 1.1528285672 -0.0192701805 + 2 C 0.7603674218 -0.1409473712 -0.0132665990 + 3 C -0.7603615019 0.1409633273 -0.0132691338 + 4 C -1.5978209964 -1.1528127299 -0.0192467844 + 5 H 2.6574953854 0.9224385112 0.0400611366 + 6 H 1.3399761665 1.7851868335 0.8253519553 + 7 H 1.4227302738 1.7167563810 -0.9305514885 + 8 H 1.0401736662 -0.6289259202 0.9184234226 + 9 H 0.9887279489 -0.8340113486 -0.8209998860 + 10 H -0.9887223044 0.8340112936 -0.8210160808 + 11 H -1.0401674287 0.6289603443 0.9184113103 + 12 H -1.4227246667 -1.7167586071 -0.9305169737 + 13 H -2.6574894473 -0.9224214978 0.0400803273 + 14 H -1.3399699607 -1.7851542538 0.8253877980 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.462237765 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.518 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 31 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.927896 0.045003 0.060779 0.078433 0.078439 0.083227 + 0.083277 0.083460 0.083808 0.103347 0.103349 0.131891 + 0.145941 0.160000 0.182225 0.219560 0.219706 0.279335 + 0.284123 0.284264 0.349833 0.349898 0.350050 0.350433 + 0.352614 0.352696 0.352740 0.352741 0.352936 0.353173 + 1.087552 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00063047 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00401802 + Step Taken. Stepsize is 0.168567 + + Maximum Tolerance Cnvgd? + Gradient 0.028670 0.000300 NO + Displacement 0.130398 0.001200 NO + Energy change 0.003644 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.186815 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21382075 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.542016 + C ( 3) 2.565682 1.545991 + C ( 4) 3.940938 2.565682 1.542016 + H ( 5) 1.086006 2.176065 3.505681 4.734565 + H ( 6) 1.085488 2.166384 2.778764 4.219832 1.761117 + H ( 7) 1.086635 2.189963 2.860854 4.286027 1.758461 1.759127 + H ( 8) 2.117366 1.089423 2.151464 2.811214 2.438416 2.448224 + H ( 9) 2.204042 1.087653 2.176870 2.763030 2.543783 3.087126 + H ( 10) 2.763030 2.176870 1.087653 2.204042 3.782963 3.033376 + H ( 11) 2.811214 2.151464 1.089423 2.117366 3.774924 2.586984 + H ( 12) 4.286027 2.860854 2.189963 1.086635 4.977124 4.794644 + H ( 13) 4.734565 3.505681 2.176065 1.086006 5.625044 4.869703 + H ( 14) 4.219832 2.778764 2.166384 1.085488 4.869703 4.420337 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.042403 + H ( 9) 2.580457 1.750483 + H ( 10) 2.626220 3.051617 2.603514 + H ( 11) 3.239969 2.410589 3.051617 1.750483 + H ( 12) 4.505967 3.239969 2.626220 2.580457 3.042403 + H ( 13) 4.977124 3.774924 3.782963 2.543783 2.438416 1.758461 + H ( 14) 4.794644 2.586984 3.033376 3.087126 2.448224 1.759127 + H ( 13) + H ( 14) 1.761117 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3421302320 1.82e-01 + 2 -155.4399943275 1.09e-02 + 3 -155.4631960167 2.82e-03 + 4 -155.4646772765 3.28e-04 + 5 -155.4646963658 1.82e-05 + 6 -155.4646964329 3.28e-06 + 7 -155.4646964348 3.41e-07 + 8 -155.4646964348 5.50e-08 + 9 -155.4646964348 6.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4646964348 + Total energy in the final basis set = -155.4646964348 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0383 -11.0380 -11.0318 -11.0318 -1.0273 -0.9425 -0.8272 -0.7585 + -0.6097 -0.5554 -0.5453 -0.5364 -0.4857 -0.4696 -0.4312 -0.4309 + -0.4146 + -- Virtual -- + 0.6015 0.6146 0.6512 0.6833 0.6864 0.7361 0.7499 0.7501 + 0.7668 0.7851 0.7980 0.7998 0.8333 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.177865 + 2 C -0.094762 + 3 C -0.094762 + 4 C -0.177865 + 5 H 0.057516 + 6 H 0.057383 + 7 H 0.055364 + 8 H 0.049980 + 9 H 0.052385 + 10 H 0.052385 + 11 H 0.049980 + 12 H 0.055364 + 13 H 0.057516 + 14 H 0.057383 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0507 + Tot 0.0507 + Quadrupole Moments (Debye-Ang) + XX -27.0527 XY -0.3111 YY -27.0535 + XZ 0.0000 YZ 0.0000 ZZ -26.4720 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.4921 XYZ 0.0609 + YYZ 0.1387 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.9496 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.2450 XXXY -78.9951 XXYY -86.1402 + XYYY -79.2110 YYYY -176.7610 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8988 XYZZ -25.7612 YYZZ -34.2733 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7171 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001614 0.0002617 -0.0002617 0.0001614 0.0000027 -0.0003770 + 2 0.0004097 -0.0014021 0.0014019 -0.0004095 0.0000030 -0.0002481 + 3 0.0078944 -0.0127412 -0.0127412 0.0078944 -0.0002714 -0.0002070 + 7 8 9 10 11 12 + 1 0.0004658 0.0024644 -0.0024307 0.0024307 -0.0024644 -0.0004658 + 2 0.0003436 0.0050077 -0.0044662 0.0044663 -0.0050076 -0.0003436 + 3 -0.0001930 0.0023747 0.0031434 0.0031433 0.0023748 -0.0001930 + 13 14 + 1 -0.0000027 0.0003770 + 2 -0.0000030 0.0002481 + 3 -0.0002714 -0.0002070 + Max gradient component = 1.274E-02 + RMS gradient = 3.780E-03 + Gradient time: CPU 1.30 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 3 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5980805618 1.1527851808 -0.0178785606 + 2 C 0.7599257768 -0.1415525947 -0.0178457263 + 3 C -0.7599198585 0.1415684601 -0.0178482733 + 4 C -1.5980746435 -1.1527693159 -0.0178551653 + 5 H 2.6570729931 0.9221039290 0.0508997457 + 6 H 1.3256901546 1.7684618777 0.8336078070 + 7 H 1.4378756026 1.7344891747 -0.9216097555 + 8 H 1.0097362286 -0.6581423147 0.9082060050 + 9 H 1.0188454498 -0.8102659357 -0.8356311007 + 10 H -1.0188398103 0.8102655907 -0.8356468145 + 11 H -1.0097299945 0.6581765362 0.9081933032 + 12 H -1.4378699925 -1.7344912235 -0.9215748841 + 13 H -2.6570670513 -0.9220867008 0.0509189295 + 14 H -1.3256839459 -1.7684291345 0.8336433133 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.464696435 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.998 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 24 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.912165 0.035446 0.045013 0.068493 0.078432 0.083227 + 0.083290 0.084191 0.103346 0.103349 0.123935 0.159998 + 0.160000 0.207706 0.226356 0.279285 0.284123 0.285982 + 0.349917 0.351255 0.352736 0.352752 0.356974 1.112579 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000017 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00242847 + Step Taken. Stepsize is 0.245525 + + Maximum Tolerance Cnvgd? + Gradient 0.008176 0.000300 NO + Displacement 0.176860 0.001200 NO + Energy change -0.002459 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.206441 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.21911813 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.540701 + C ( 3) 2.568113 1.545079 + C ( 4) 3.943432 2.568113 1.540701 + H ( 5) 1.086050 2.175165 3.507524 4.736693 + H ( 6) 1.086082 2.171388 2.796282 4.235127 1.759069 + H ( 7) 1.085864 2.181472 2.849170 4.275408 1.760959 1.759285 + H ( 8) 2.148410 1.088791 2.143844 2.783455 2.473859 2.493364 + H ( 9) 2.171096 1.088236 2.182746 2.795820 2.506163 3.068845 + H ( 10) 2.795820 2.182746 1.088236 2.171096 3.807165 3.094394 + H ( 11) 2.783455 2.143844 1.088791 2.148410 3.757113 2.571387 + H ( 12) 4.275408 2.849170 2.181472 1.085864 4.961254 4.797349 + H ( 13) 4.736693 3.507524 2.175165 1.086050 5.627568 4.889154 + H ( 14) 4.235127 2.796282 2.171388 1.086082 4.889154 4.442691 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.059676 + H ( 9) 2.531570 1.749572 + H ( 10) 2.644049 3.055010 2.580224 + H ( 11) 3.187323 2.431465 3.055010 1.749572 + H ( 12) 4.486651 3.187323 2.644049 2.531570 3.059676 + H ( 13) 4.961254 3.757113 3.807165 2.506163 2.473859 1.760959 + H ( 14) 4.797349 2.571387 3.094394 3.068845 2.493364 1.759285 + H ( 13) + H ( 14) 1.759069 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3462995951 1.82e-01 + 2 -155.4414932517 1.09e-02 + 3 -155.4646981857 2.82e-03 + 4 -155.4661770107 3.29e-04 + 5 -155.4661961946 1.81e-05 + 6 -155.4661962610 3.25e-06 + 7 -155.4661962629 3.24e-07 + 8 -155.4661962629 5.03e-08 + 9 -155.4661962629 6.10e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.13s wall 1.00s + SCF energy in the final basis set = -155.4661962629 + Total energy in the final basis set = -155.4661962629 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0318 -11.0318 -1.0275 -0.9428 -0.8275 -0.7584 + -0.6100 -0.5556 -0.5426 -0.5390 -0.4852 -0.4696 -0.4321 -0.4308 + -0.4155 + -- Virtual -- + 0.6003 0.6170 0.6526 0.6842 0.6869 0.7365 0.7503 0.7600 + 0.7680 0.7740 0.7982 0.8006 0.8322 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178113 + 2 C -0.094515 + 3 C -0.094515 + 4 C -0.178113 + 5 H 0.057702 + 6 H 0.056523 + 7 H 0.056417 + 8 H 0.050611 + 9 H 0.051375 + 10 H 0.051375 + 11 H 0.050611 + 12 H 0.056417 + 13 H 0.057702 + 14 H 0.056523 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0253 + Tot 0.0253 + Quadrupole Moments (Debye-Ang) + XX -27.0377 XY -0.3093 YY -27.0726 + XZ 0.0000 YZ 0.0000 ZZ -26.4633 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.2233 XYZ 0.0171 + YYZ 0.0978 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.4968 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.5190 XXXY -79.1521 XXYY -86.2200 + XYYY -79.3294 YYYY -176.7451 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9732 XYZZ -25.8188 YYZZ -34.2357 + XZZZ 0.0008 YZZZ 0.0006 ZZZZ -48.7398 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0004308 -0.0002200 0.0002200 -0.0004308 0.0000614 -0.0002306 + 2 -0.0003621 0.0012630 -0.0012631 0.0003622 0.0000592 -0.0002849 + 3 0.0007913 -0.0042623 -0.0042623 0.0007913 0.0004028 0.0002426 + 7 8 9 10 11 12 + 1 0.0000793 -0.0010300 0.0011733 -0.0011733 0.0010300 -0.0000793 + 2 0.0000712 0.0013657 -0.0014252 0.0014252 -0.0013657 -0.0000712 + 3 0.0002449 0.0010345 0.0015462 0.0015461 0.0010345 0.0002449 + 13 14 + 1 -0.0000614 0.0002306 + 2 -0.0000592 0.0002849 + 3 0.0004028 0.0002426 + Max gradient component = 4.262E-03 + RMS gradient = 1.215E-03 + Gradient time: CPU 1.52 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 4 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5993110378 1.1532111418 -0.0101288379 + 2 C 0.7599714982 -0.1387902589 -0.0100978579 + 3 C -0.7599655773 0.1388062778 -0.0101003500 + 4 C -1.5993051169 -1.1531951232 -0.0101054337 + 5 H 2.6588620349 0.9207956062 0.0431555146 + 6 H 1.3441775101 1.7685102818 0.8477099393 + 7 H 1.4218715363 1.7351646552 -0.9095425089 + 8 H 0.9941556538 -0.6997442210 0.8932035346 + 9 H 1.0377348524 -0.7664869360 -0.8545514181 + 10 H -1.0377292194 0.7664862160 -0.8545662577 + 11 H -0.9941494249 0.6997781451 0.8931900028 + 12 H -1.4218659221 -1.7351664648 -0.9095076295 + 13 H -2.6588560958 -0.9207785315 0.0431746731 + 14 H -1.3441712966 -1.7684772590 0.8477454529 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466196263 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 179.999 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 25 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.884105 0.022875 0.045020 0.078513 0.083297 0.084159 + 0.103349 0.103364 0.146659 0.160000 0.160419 0.217462 + 0.226686 0.279267 0.284123 0.286049 0.349928 0.351273 + 0.352614 0.352740 0.352744 0.352754 0.352936 0.357011 + 1.161654 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000791 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00057058 + Step Taken. Stepsize is 0.143057 + + Maximum Tolerance Cnvgd? + Gradient 0.004486 0.000300 NO + Displacement 0.079113 0.001200 NO + Energy change -0.001500 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.148179 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24216814 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541231 + C ( 3) 2.564850 1.544484 + C ( 4) 3.939831 2.564850 1.541231 + H ( 5) 1.085920 2.174575 3.504718 4.732972 + H ( 6) 1.085897 2.175439 2.805035 4.241464 1.759382 + H ( 7) 1.086217 2.180422 2.835124 4.263885 1.760232 1.758897 + H ( 8) 2.160926 1.089009 2.153727 2.779084 2.486184 2.514579 + H ( 9) 2.162129 1.088330 2.173134 2.792953 2.496388 3.065077 + H ( 10) 2.792953 2.173134 1.088330 2.162129 3.795629 3.118287 + H ( 11) 2.779084 2.153727 1.089009 2.160926 3.763223 2.578551 + H ( 12) 4.263885 2.835124 2.180422 1.086217 4.942556 4.796289 + H ( 13) 4.732972 3.504718 2.174575 1.085920 5.624455 4.901647 + H ( 14) 4.241464 2.805035 2.175439 1.085897 4.901647 4.451350 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.067862 + H ( 9) 2.515262 1.750310 + H ( 10) 2.627199 3.056901 2.537291 + H ( 11) 3.158833 2.475497 3.056901 1.750310 + H ( 12) 4.473993 3.158833 2.627199 2.515262 3.067862 + H ( 13) 4.942556 3.763223 3.795629 2.496388 2.486184 1.760232 + H ( 14) 4.796289 2.578551 3.118287 3.065077 2.514579 1.758897 + H ( 13) + H ( 14) 1.759382 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000188 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3448801923 1.82e-01 + 2 -155.4418732244 1.09e-02 + 3 -155.4650652567 2.82e-03 + 4 -155.4665436046 3.29e-04 + 5 -155.4665627443 1.81e-05 + 6 -155.4665628105 3.23e-06 + 7 -155.4665628123 3.22e-07 + 8 -155.4665628123 5.02e-08 + 9 -155.4665628123 6.09e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.11s wall 0.00s + SCF energy in the final basis set = -155.4665628123 + Total energy in the final basis set = -155.4665628123 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0275 -0.9425 -0.8274 -0.7585 + -0.6101 -0.5556 -0.5417 -0.5393 -0.4855 -0.4695 -0.4326 -0.4312 + -0.4148 + -- Virtual -- + 0.6018 0.6168 0.6518 0.6835 0.6869 0.7371 0.7507 0.7641 + 0.7682 0.7691 0.7980 0.8005 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178151 + 2 C -0.094344 + 3 C -0.094344 + 4 C -0.178151 + 5 H 0.057552 + 6 H 0.056373 + 7 H 0.056489 + 8 H 0.050926 + 9 H 0.051156 + 10 H 0.051156 + 11 H 0.050926 + 12 H 0.056489 + 13 H 0.057552 + 14 H 0.056373 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0079 + Tot 0.0079 + Quadrupole Moments (Debye-Ang) + XX -27.0550 XY -0.3126 YY -27.0643 + XZ 0.0000 YZ 0.0000 ZZ -26.4598 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0725 XYZ -0.0160 + YYZ 0.0396 XZZ -0.0001 YZZ -0.0002 + ZZZ 0.1512 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9964 XXXY -79.0260 XXYY -86.1215 + XYYY -79.1258 YYYY -176.7460 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8811 XYZZ -25.7792 YYZZ -34.2235 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7509 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0001226 -0.0003735 0.0003735 0.0001226 -0.0001344 -0.0001121 + 2 0.0001363 0.0001689 -0.0001690 -0.0001363 -0.0001144 -0.0001565 + 3 -0.0002661 -0.0009838 -0.0009838 -0.0002661 0.0001732 -0.0000667 + 7 8 9 10 11 12 + 1 0.0002143 -0.0008786 0.0009866 -0.0009866 0.0008786 -0.0002143 + 2 0.0004181 -0.0002737 -0.0002682 0.0002682 0.0002738 -0.0004181 + 3 -0.0000266 0.0005009 0.0006692 0.0006691 0.0005009 -0.0000266 + 13 14 + 1 0.0001344 0.0001121 + 2 0.0001144 0.0001565 + 3 0.0001732 -0.0000667 + Max gradient component = 9.866E-04 + RMS gradient = 4.448E-04 + Gradient time: CPU 1.33 s wall 0.09 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 5 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973088219 1.1529094343 -0.0036797008 + 2 C 0.7593343509 -0.1406093924 -0.0036651124 + 3 C -0.7593284278 0.1406255388 -0.0036676408 + 4 C -1.5973028988 -1.1528932880 -0.0036563033 + 5 H 2.6575081243 0.9199490318 0.0267952142 + 6 H 1.3588210490 1.7627542613 0.8625675017 + 7 H 1.4036715764 1.7417995680 -0.8956330105 + 8 H 1.0022161552 -0.7263371021 0.8817005009 + 9 H 1.0269081313 -0.7449344442 -0.8683369550 + 10 H -1.0269025029 0.7449334509 -0.8683513710 + 11 H -1.0022099303 0.7263707982 0.8816864447 + 12 H -1.4036659574 -1.7418011019 -0.8955980058 + 13 H -2.6575021908 -0.9199322814 0.0268143555 + 14 H -1.3588148305 -1.7627209440 0.8626029062 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466562812 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + Using Lagrange Multiplier Algorithm + + + 21 Hessian modes will be used to form the next step + Hessian Eigenvalues: + -0.858810 0.017957 0.045068 0.078388 0.083368 0.084117 + 0.103460 0.131891 0.135411 0.159996 0.162226 0.204851 + 0.230202 0.279909 0.286901 0.350061 0.351219 0.352750 + 0.352834 0.358835 1.200703 + + Minimum search - taking P-RFO step + Searching for Lamda that maximizes along the constraint modes only + Value Taken Lamda = 0.00000427 + Searching for Lamda that minimizes along all other modes + Value Taken Lamda = -0.00014883 + Step Taken. Stepsize is 0.069376 + + Maximum Tolerance Cnvgd? + Gradient 0.003454 0.000300 NO + Displacement 0.034689 0.001200 NO + Energy change -0.000367 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.089380 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23102646 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541029 + C ( 3) 2.566053 1.545384 + C ( 4) 3.940887 2.566053 1.541029 + H ( 5) 1.086114 2.176242 3.507249 4.735860 + H ( 6) 1.086014 2.176328 2.812663 4.247263 1.759966 + H ( 7) 1.085936 2.176839 2.826736 4.256876 1.759679 1.759405 + H ( 8) 2.161656 1.088436 2.162610 2.785679 2.488910 2.518533 + H ( 9) 2.159327 1.088506 2.165004 2.789370 2.496267 3.063925 + H ( 10) 2.789370 2.165004 1.088506 2.159327 3.787231 3.130308 + H ( 11) 2.785679 2.162610 1.088436 2.161656 3.776475 2.592887 + H ( 12) 4.256876 2.826736 2.176839 1.085936 4.933119 4.794517 + H ( 13) 4.735860 3.507249 2.176242 1.086114 5.628898 4.913764 + H ( 14) 4.247263 2.812663 2.176328 1.086014 4.913764 4.456952 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065644 + H ( 9) 2.506060 1.751463 + H ( 10) 2.612476 3.057031 2.507592 + H ( 11) 3.148251 2.503533 3.057031 1.751463 + H ( 12) 4.463429 3.148251 2.612476 2.506060 3.065644 + H ( 13) 4.933119 3.776475 3.787231 2.496267 2.488910 1.759679 + H ( 14) 4.794517 2.592887 3.130308 3.063925 2.518533 1.759405 + H ( 13) + H ( 14) 1.759966 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3447789616 1.82e-01 + 2 -155.4419546651 1.09e-02 + 3 -155.4651411937 2.82e-03 + 4 -155.4666193443 3.28e-04 + 5 -155.4666383692 1.80e-05 + 6 -155.4666384351 3.22e-06 + 7 -155.4666384369 3.17e-07 + 8 -155.4666384369 4.85e-08 + 9 -155.4666384369 5.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.09s wall 0.00s + SCF energy in the final basis set = -155.4666384369 + Total energy in the final basis set = -155.4666384369 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0317 -1.0274 -0.9427 -0.8273 -0.7584 + -0.6103 -0.5554 -0.5419 -0.5395 -0.4851 -0.4696 -0.4329 -0.4308 + -0.4151 + -- Virtual -- + 0.6007 0.6175 0.6522 0.6841 0.6874 0.7365 0.7506 0.7656 + 0.7677 0.7683 0.7979 0.8001 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178134 + 2 C -0.094406 + 3 C -0.094406 + 4 C -0.178134 + 5 H 0.057577 + 6 H 0.056380 + 7 H 0.056463 + 8 H 0.051079 + 9 H 0.051041 + 10 H 0.051041 + 11 H 0.051079 + 12 H 0.056463 + 13 H 0.057577 + 14 H 0.056380 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0007 + Tot 0.0007 + Quadrupole Moments (Debye-Ang) + XX -27.0485 XY -0.3094 YY -27.0774 + XZ 0.0000 YZ 0.0000 ZZ -26.4543 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0168 XYZ -0.0206 + YYZ 0.0109 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0346 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.1753 XXXY -78.9987 XXYY -86.1573 + XYYY -79.1813 YYYY -176.6675 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9409 XYZZ -25.7947 YYZZ -34.2080 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7658 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0001343 0.0001097 -0.0001097 -0.0001343 0.0001276 -0.0001365 + 2 -0.0000991 0.0001686 -0.0001686 0.0000991 0.0001160 -0.0001164 + 3 -0.0003236 0.0003862 0.0003862 -0.0003236 0.0000295 0.0000344 + 7 8 9 10 11 12 + 1 0.0000873 -0.0001712 0.0002301 -0.0002301 0.0001712 -0.0000873 + 2 -0.0000953 -0.0000722 0.0002097 -0.0002097 0.0000722 0.0000953 + 3 -0.0000093 -0.0000903 -0.0000268 -0.0000268 -0.0000903 -0.0000094 + 13 14 + 1 -0.0001276 0.0001365 + 2 -0.0001160 0.0001164 + 3 0.0000295 0.0000343 + Max gradient component = 3.862E-04 + RMS gradient = 1.608E-04 + Gradient time: CPU 1.46 s wall 0.10 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 6 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5982869944 1.1524560106 -0.0000806871 + 2 C 0.7598125052 -0.1404987705 -0.0000676169 + 3 C -0.7598065809 0.1405149882 -0.0000701429 + 4 C -1.5982810701 -1.1524397929 -0.0000572982 + 5 H 2.6594004793 0.9212731921 0.0152686838 + 6 H 1.3696405190 1.7579127343 0.8720257345 + 7 H 1.3924571517 1.7440238501 -0.8871765983 + 8 H 1.0130697706 -0.7352485172 0.8756185739 + 9 H 1.0167206916 -0.7336828988 -0.8758396594 + 10 H -1.0167150658 0.7336817567 -0.8758538559 + 11 H -1.0130635477 0.7352820928 0.8756043448 + 12 H -1.3924515298 -1.7440252164 -0.8871415534 + 13 H -2.6593945497 -0.9212566702 0.0152878520 + 14 H -1.3696342973 -1.7578792295 0.8720610466 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466638437 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019083 0.045037 0.078287 0.083495 0.084140 0.103562 + 0.122474 0.160052 0.167072 0.195809 0.234537 0.282549 + 0.288559 0.350155 0.351278 0.352747 0.353118 0.361447 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000768 + Step Taken. Stepsize is 0.007894 + + Maximum Tolerance Cnvgd? + Gradient 0.000730 0.000300 NO + Displacement 0.005449 0.001200 NO + Energy change -0.000076 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.013643 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.24946556 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541135 + C ( 3) 2.564677 1.544734 + C ( 4) 3.939432 2.564677 1.541135 + H ( 5) 1.085967 2.175109 3.505230 4.733379 + H ( 6) 1.086016 2.177493 2.813332 4.247745 1.759846 + H ( 7) 1.086036 2.177268 2.824896 4.255294 1.759871 1.759060 + H ( 8) 2.161345 1.088548 2.163432 2.785753 2.487365 2.519049 + H ( 9) 2.160843 1.088549 2.163136 2.785914 2.496550 3.065786 + H ( 10) 2.785914 2.163136 1.088549 2.160843 3.782839 3.129438 + H ( 11) 2.785753 2.163432 1.088548 2.161345 3.776634 2.595044 + H ( 12) 4.255294 2.824896 2.177268 1.086036 4.929754 4.794780 + H ( 13) 4.733379 3.505230 2.175109 1.085967 5.625705 4.913651 + H ( 14) 4.247745 2.813332 2.177493 1.086016 4.913651 4.458745 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065749 + H ( 9) 2.508132 1.751533 + H ( 10) 2.608014 3.056675 2.504299 + H ( 11) 3.147096 2.505850 3.056675 1.751533 + H ( 12) 4.462399 3.147096 2.608014 2.508132 3.065749 + H ( 13) 4.929754 3.776634 3.782839 2.496550 2.487365 1.759871 + H ( 14) 4.794780 2.595044 3.129438 3.065786 2.519049 1.759060 + H ( 13) + H ( 14) 1.759846 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.01E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3452315816 1.82e-01 + 2 -155.4419641296 1.09e-02 + 3 -155.4651448913 2.82e-03 + 4 -155.4666226155 3.28e-04 + 5 -155.4666416289 1.80e-05 + 6 -155.4666416947 3.21e-06 + 7 -155.4666416965 3.18e-07 + 8 -155.4666416965 4.88e-08 + 9 -155.4666416965 5.96e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.08s wall 0.00s + SCF energy in the final basis set = -155.4666416965 + Total energy in the final basis set = -155.4666416965 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5394 -0.4854 -0.4696 -0.4329 -0.4310 + -0.4148 + -- Virtual -- + 0.6015 0.6173 0.6520 0.6836 0.6871 0.7369 0.7507 0.7655 + 0.7677 0.7684 0.7978 0.8002 0.8316 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178150 + 2 C -0.094367 + 3 C -0.094367 + 4 C -0.178150 + 5 H 0.057545 + 6 H 0.056421 + 7 H 0.056410 + 8 H 0.051061 + 9 H 0.051079 + 10 H 0.051079 + 11 H 0.051061 + 12 H 0.056410 + 13 H 0.057545 + 14 H 0.056421 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0008 + Tot 0.0008 + Quadrupole Moments (Debye-Ang) + XX -27.0569 XY -0.3118 YY -27.0711 + XZ 0.0000 YZ 0.0000 ZZ -26.4547 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0234 XYZ -0.0154 + YYZ 0.0101 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0403 + Hexadecapole Moments (Debye-Ang^3) + XXXX -315.9445 XXXY -78.9849 XXYY -86.1156 + XYYY -79.1090 YYYY -176.6779 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.8884 XYZZ -25.7765 YYZZ -34.2108 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7632 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0000749 -0.0000961 0.0000961 0.0000749 -0.0000650 -0.0000189 + 2 0.0000734 -0.0001041 0.0001041 -0.0000734 -0.0000556 0.0000755 + 3 0.0000219 0.0000783 0.0000783 0.0000219 0.0000527 -0.0000451 + 7 8 9 10 11 12 + 1 0.0000396 0.0000125 -0.0000620 0.0000620 -0.0000125 -0.0000396 + 2 0.0000210 -0.0000950 0.0000126 -0.0000126 0.0000950 -0.0000210 + 3 -0.0000315 -0.0000243 -0.0000520 -0.0000520 -0.0000243 -0.0000315 + 13 14 + 1 0.0000650 0.0000189 + 2 0.0000556 -0.0000755 + 3 0.0000527 -0.0000451 + Max gradient component = 1.041E-04 + RMS gradient = 5.990E-05 + Gradient time: CPU 1.22 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 7 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5973379247 1.1525284165 0.0000947724 + 2 C 0.7594069882 -0.1409049593 0.0001078473 + 3 C -0.7594010638 0.1409211805 0.0001053130 + 4 C -1.5973320003 -1.1525121953 0.0001181623 + 5 H 2.6580789710 0.9202094171 0.0135092166 + 6 H 1.3709096363 1.7580601810 0.8727301032 + 7 H 1.3902927042 1.7450912932 -0.8861756641 + 8 H 1.0142398292 -0.7356089380 0.8755074232 + 9 H 1.0140020983 -0.7346321559 -0.8760252523 + 10 H -1.0139964726 0.7346310102 -0.8760394685 + 11 H -1.0142336064 0.7356425113 0.8754931873 + 12 H -1.3902870820 -1.7450926396 -0.8861405987 + 13 H -2.6580730420 -0.9201929300 0.0135283632 + 14 H -1.3709034143 -1.7580266622 0.8727654187 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466641697 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.019145 0.038166 0.078439 0.083688 0.084114 0.104931 + 0.117478 0.160074 0.175987 0.200398 0.247106 0.286048 + 0.325140 0.350673 0.351277 0.352753 0.356232 0.382960 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000117 + Step Taken. Stepsize is 0.004144 + + Maximum Tolerance Cnvgd? + Gradient 0.000296 0.000300 YES + Displacement 0.002856 0.001200 NO + Energy change -0.000003 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.004361 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 130.23994218 hartrees + There are 17 alpha and 17 beta electrons + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-10 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000187 hartrees + Requested basis set is STO-3G + There are 18 shells and 30 basis functions + A cutoff of 1.0D-12 yielded 168 shell pairs + There are 486 function pairs + Smallest overlap matrix eigenvalue = 2.02E-01 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 34.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Hartree-Fock + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -154.3449210281 1.82e-01 + 2 -155.4419620834 1.09e-02 + 3 -155.4651454537 2.82e-03 + 4 -155.4666234108 3.28e-04 + 5 -155.4666424305 1.80e-05 + 6 -155.4666424964 3.21e-06 + 7 -155.4666424982 3.18e-07 + 8 -155.4666424982 4.87e-08 + 9 -155.4666424982 5.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 4.12s wall 0.00s + SCF energy in the final basis set = -155.4666424982 + Total energy in the final basis set = -155.4666424982 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-11.0385 -11.0382 -11.0317 -11.0316 -1.0275 -0.9426 -0.8273 -0.7584 + -0.6103 -0.5555 -0.5418 -0.5395 -0.4853 -0.4696 -0.4329 -0.4309 + -0.4149 + -- Virtual -- + 0.6013 0.6174 0.6521 0.6838 0.6872 0.7368 0.7507 0.7655 + 0.7677 0.7683 0.7978 0.8002 0.8315 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.178149 + 2 C -0.094375 + 3 C -0.094375 + 4 C -0.178149 + 5 H 0.057557 + 6 H 0.056428 + 7 H 0.056406 + 8 H 0.051052 + 9 H 0.051082 + 10 H 0.051082 + 11 H 0.051052 + 12 H 0.056406 + 13 H 0.057557 + 14 H 0.056428 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.0000 Y -0.0000 Z -0.0005 + Tot 0.0005 + Quadrupole Moments (Debye-Ang) + XX -27.0537 XY -0.3111 YY -27.0730 + XZ 0.0000 YZ 0.0000 ZZ -26.4548 + Octopole Moments (Debye-Ang^2) + XXX -0.0002 XXY -0.0002 XYY -0.0001 + YYY -0.0007 XXZ 0.0250 XYZ -0.0141 + YYZ 0.0100 XZZ -0.0001 YZZ -0.0002 + ZZZ -0.0331 + Hexadecapole Moments (Debye-Ang^3) + XXXX -316.0533 XXXY -79.0007 XXYY -86.1360 + XYYY -79.1395 YYYY -176.6816 XXXZ 0.0008 + XXYZ 0.0002 XYYZ 0.0003 YYYZ 0.0007 + XXZZ -62.9108 XYZZ -25.7855 YYZZ -34.2113 + XZZZ 0.0008 YZZZ 0.0005 ZZZZ -48.7639 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000008 0.0000232 -0.0000232 -0.0000008 -0.0000088 -0.0000262 + 2 0.0000087 -0.0000261 0.0000261 -0.0000087 -0.0000042 0.0000319 + 3 0.0000604 0.0000057 0.0000057 0.0000604 0.0000507 -0.0000399 + 7 8 9 10 11 12 + 1 0.0000318 0.0000627 -0.0000595 0.0000595 -0.0000627 -0.0000318 + 2 -0.0000156 -0.0000271 0.0000191 -0.0000191 0.0000271 0.0000156 + 3 -0.0000310 -0.0000220 -0.0000239 -0.0000239 -0.0000220 -0.0000310 + 13 14 + 1 0.0000088 0.0000262 + 2 0.0000042 -0.0000319 + 3 0.0000507 -0.0000399 + Max gradient component = 6.266E-05 + RMS gradient = 3.294E-05 + Gradient time: CPU 1.29 s wall 0.08 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 14 92 0 1 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** CONSTRAINED OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 8 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + Point Group: c1 Number of degrees of freedom: 36 + + + Energy is -155.466642498 + + Constraints and their Current Values + Value Constraint + Dihedral: 1 2 3 4 180.000 180.000 + Hessian updated using BFGS update + + 18 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.016101 0.021660 0.078524 0.083716 0.084207 0.105965 + 0.121656 0.160259 0.175791 0.197500 0.247034 0.286257 + 0.343745 0.350951 0.351294 0.352760 0.358553 0.455799 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00000102 + Step Taken. Stepsize is 0.007457 + + Maximum Tolerance Cnvgd? + Gradient 0.000114 0.000300 YES + Displacement 0.004932 0.001200 NO + Energy change -0.000001 0.000001 YES + + + Distance Matrix (Angstroms) + C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6) + C ( 2) 1.541110 + C ( 3) 2.565286 1.545037 + C ( 4) 3.940087 2.565286 1.541110 + H ( 5) 1.086009 2.175415 3.505992 4.734297 + H ( 6) 1.085998 2.177222 2.813936 4.248260 1.759827 + H ( 7) 1.086020 2.177160 2.825154 4.255661 1.759854 1.759122 + H ( 8) 2.160835 1.088532 2.163718 2.786744 2.487369 2.517939 + H ( 9) 2.160889 1.088523 2.163383 2.786439 2.496664 3.065624 + H ( 10) 2.786439 2.163383 1.088523 2.160889 3.783403 3.130032 + H ( 11) 2.786744 2.163718 1.088532 2.160835 3.777799 2.596181 + H ( 12) 4.255661 2.825154 2.177160 1.086020 4.930245 4.795024 + H ( 13) 4.734297 3.505992 2.175415 1.086009 5.626813 4.914659 + H ( 14) 4.248260 2.813936 2.177222 1.085998 4.914659 4.458841 + H ( 7) H ( 8) H ( 9) H ( 10) H ( 11) H ( 12) + H ( 8) 3.065319 + H ( 9) 2.508480 1.751514 + H ( 10) 2.608266 3.056885 2.504882 + H ( 11) 3.147680 2.505805 3.056885 1.751514 + H ( 12) 4.462758 3.147680 2.608266 2.508480 3.065319 + H ( 13) 4.930245 3.777799 3.783403 2.496664 2.487369 1.759854 + H ( 14) 4.795024 2.596181 3.130032 3.065624 2.517939 1.759122 + H ( 13) + H ( 14) 1.759827 + + Final energy is -155.466642498186 + + + ****************************** + ** OPTIMIZATION CONVERGED ** + ****************************** + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.5977210016 1.1525568214 0.0000023901 + 2 C 0.7595951457 -0.1407198079 0.0000154635 + 3 C -0.7595892213 0.1407360273 0.0000129330 + 4 C -1.5977150772 -1.1525406020 0.0000257808 + 5 H 2.6585676073 0.9204918059 0.0128741152 + 6 H 1.3715649918 1.7576099084 0.8730181911 + 7 H 1.3902112467 1.7453853226 -0.8859626171 + 8 H 1.0147165891 -0.7349126761 0.8756574376 + 9 H 1.0142803268 -0.7347453328 -0.8758565439 + 10 H -1.0142747010 0.7347441905 -0.8758707622 + 11 H -1.0147103661 0.7349462525 0.8756432157 + 12 H -1.3902056245 -1.7453866648 -0.8859275459 + 13 H -2.6585616786 -0.9204753314 0.0128932677 + 14 H -1.3715587697 -1.7575763840 0.8730534979 + +Z-matrix Print: +$molecule +0 1 +C +H 1 1.088523 +H 1 1.088532 2 107.130506 +C 1 1.541110 2 109.311603 3 118.334093 0 +H 4 1.085998 1 110.749481 2 -179.221012 0 +H 4 1.086009 1 110.604959 2 -59.223355 0 +H 4 1.086020 1 110.743227 2 60.771242 0 +C 1 1.545037 2 109.236542 3 -118.240563 0 +H 8 1.088523 1 109.236542 2 -63.089682 0 +H 8 1.088532 1 109.262162 2 -179.988093 0 +C 8 1.541110 1 112.449765 2 58.455154 0 +H 11 1.085998 8 110.749481 1 59.276945 0 +H 11 1.086009 8 110.604959 1 179.274601 0 +H 11 1.086020 8 110.743227 1 -60.730801 0 +$end + +PES scan, value: 180.0000 energy: -155.4666424982 +------- Summary of potential scan: ------ + -180.0000 -155.4666462307 + -165.0000 -155.4658781610 + -150.0000 -155.4639988812 + -135.0000 -155.4620650340 + -120.0000 -155.4612373187 + -105.0000 -155.4620092434 + -90.0000 -155.4637468414 + -75.0000 -155.4650929797 + -60.0000 -155.4651809285 + -45.0000 -155.4638122986 + -30.0000 -155.4613127819 + -15.0000 -155.4588065276 + 0.0000 -155.4577196449 + 15.0000 -155.4588065140 + 30.0000 -155.4613127784 + 45.0000 -155.4638126846 + 60.0000 -155.4651799807 + 75.0000 -155.4650930094 + 90.0000 -155.4637471245 + 105.0000 -155.4620088131 + 120.0000 -155.4612373224 + 135.0000 -155.4620655754 + 150.0000 -155.4639993537 + 165.0000 -155.4658822402 + 180.0000 -155.4666424982 +----------------------------------------- + Total job time: 105.99s(wall), 1626.54s(cpu) + Tue Nov 28 23:41:36 2023 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + From f29012cc0f9c3b77c37bc7f13f18f16677b601e7 Mon Sep 17 00:00:00 2001 From: Calvin Date: Thu, 22 Feb 2024 12:04:50 +0200 Subject: [PATCH 30/31] Updates --- arc/common.py | 8 +++++++- arc/job/adapters/qchem.py | 5 ++--- arc/job/adapters/ts/gcn_ts.py | 10 ++++----- arc/level.py | 11 +++++++--- arc/main.py | 1 + arc/parser.py | 38 +++++++++++++++++++++++++++++++++-- arc/parser_test.py | 12 +++++++++++ arc/plotter.py | 4 ++-- arc/scheduler.py | 6 ++++++ 9 files changed, 79 insertions(+), 16 deletions(-) diff --git a/arc/common.py b/arc/common.py index 9e0db96810..6ba2fef303 100644 --- a/arc/common.py +++ b/arc/common.py @@ -34,7 +34,6 @@ from rmgpy.molecule.molecule import Atom, Bond, Molecule from rmgpy.qm.qmdata import QMData from rmgpy.qm.symmetry import PointGroupCalculator -from rmgpy.molecule.resonance import generate_optimal_aromatic_resonance_structures, analyze_molecule from rmgpy.species import Species from arc.exceptions import InputError, SettingsError @@ -1733,3 +1732,10 @@ def convert_to_hours(time_str:str) -> float: """ h, m, s = map(int, time_str.split(':')) return h + m / 60 + s / 3600 + +def normalize_method_name(method_name): + """ + Normalizes method names by standardizing hyphen placement or removing them. + This is a basic example that removes hyphens; adjust logic as needed. + """ + return method_name.replace('-', '') diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index 9b5386ee5b..a2eef47770 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -25,7 +25,7 @@ from arc.species.converter import xyz_to_str from arc.species.vectors import calculate_dihedral_angle -from rapidfuzz import process, utils +from rapidfuzz import process, utils, fuzz if TYPE_CHECKING: from arc.reaction import ARCReaction @@ -224,7 +224,6 @@ def write_input_file(self) -> None: # If method ends with D3, then we need to remove it and add the D3 as a keyword. Need to account for -D3 if input_dict['method'].endswith('d3') or input_dict['method'].endswith('-d3'): input_dict['method'] = input_dict['method'][:-2] - # Remove the - if it exists if input_dict['method'].endswith('-'): input_dict['method'] = input_dict['method'][:-1] # DFT_D - FALSE, EMPIRICAL_GRIMME, EMPIRICAL_CHG, D3_ZERO, D3_BJ, D3_CSO, D3_ZEROM, D3_BJM, D3_OP,D3 [Default: None] @@ -613,7 +612,7 @@ def attempt_fuzzy_matching(self, basis, software_methods): Returns: str/None: Matched basis set or None if no match is found. """ - basis_match = process.extract(basis, software_methods['basis_set'].values, processor=utils.default_process, score_cutoff=99) + basis_match = process.extract(basis, software_methods['basis_set'].str.lower().values, processor=utils.default_process,scorer=fuzz.QRatio, score_cutoff=90) if len(basis_match) > 1: raise ValueError(f"Too many matches for basis set: {basis}. Please refine your search.") diff --git a/arc/job/adapters/ts/gcn_ts.py b/arc/job/adapters/ts/gcn_ts.py index 814834eab7..efd67e6228 100644 --- a/arc/job/adapters/ts/gcn_ts.py +++ b/arc/job/adapters/ts/gcn_ts.py @@ -23,11 +23,11 @@ from arc.species.converter import rdkit_conf_from_mol, str_to_xyz from arc.species.species import ARCSpecies, TSGuess, colliding_atoms -HAS_GCN = True -try: - from inference import inference -except (ImportError, ModuleNotFoundError): - HAS_GCN = False +# HAS_GCN = True +# try: +# from inference import inference +# except (ImportError, ModuleNotFoundError): +# HAS_GCN = False if TYPE_CHECKING: from arc.level import Level diff --git a/arc/level.py b/arc/level.py index 83b78c9efb..82a32271f3 100644 --- a/arc/level.py +++ b/arc/level.py @@ -12,7 +12,7 @@ from arkane.encorr.corr import assign_frequency_scale_factor from arkane.modelchem import METHODS_THAT_REQUIRE_SOFTWARE, LevelOfTheory, standardize_name -from arc.common import ARC_PATH, get_logger, get_ordered_intersection_of_two_lists, read_yaml_file +from arc.common import ARC_PATH, get_logger, get_ordered_intersection_of_two_lists, read_yaml_file, normalize_method_name from arc.imports import settings logger = get_logger() @@ -563,8 +563,13 @@ def determine_compatible_ess(self): self.compatible_ess = list() ess_methods = read_yaml_file(path=os.path.join(ARC_PATH, 'data', 'ess_methods.yml')) ess_methods = {ess: [method.lower() for method in methods] for ess, methods in ess_methods.items()} - for ess in supported_ess: - if ess in ess_methods and self.method in ess_methods[ess]: + # Normalize self.method for comparison + normalized_self_method = self.method.lower().replace('-', '') + + for ess, methods in ess_methods.items(): + # Check if self.method or its normalized version matches any of the methods for the ESS + normalized_methods = [method.replace('-', '') for method in methods] + if self.method.lower() in methods or normalized_self_method in normalized_methods: self.compatible_ess.append(ess) diff --git a/arc/main.py b/arc/main.py index d7fb8131c9..a09d1cff44 100644 --- a/arc/main.py +++ b/arc/main.py @@ -266,6 +266,7 @@ def __init__(self, sp_level: Optional[Union[str, dict, Level]] = None, species: Optional[List[Union[ARCSpecies, Species]]] = None, specific_job_type: str = '', + output_multi_spc = dict(), T_min: Optional[Tuple[float, str]] = None, T_max: Optional[Tuple[float, str]] = None, T_count: int = 50, diff --git a/arc/parser.py b/arc/parser.py index 06c6b98507..fdcea89390 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -828,12 +828,13 @@ def parse_xyz_from_file(path: str) -> Optional[Dict[str, tuple]]: return xyz -def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: +def parse_trajectory(path: str, direction: Optional[str]=None) -> Optional[List[Dict[str, tuple]]]: """ Parse all geometries from an xyz trajectory file or an ESS output file. Args: path (str): The file path. + direction (str, optional): The direction of the IRC scan, either 'forward' or 'backward'. Raises: ParserError: If the trajectory could not be read. @@ -899,7 +900,39 @@ def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: if not skip_traj: traj.append(str_to_xyz(xyz_str)) else: - i += 1 + i += 1 + + if not len(traj) and direction is not None: + # We assume then its IRC + done = False + i = 0 + opposite = {'forward': 'backward', 'backward': 'forward'} + parse = False + while not done: + if i >= len(lines): + done = True + elif direction.upper() in lines[i]: + parse = True + i += 4 + xyz_str, skip_traj = '', False + while parse == True: + while len(lines[i])> 5 and 'IRC step' not in lines[i] and " ============================================" not in lines[i]: + splits = lines[i].split() + xyz_str += f'{splits[0]} {splits[1]} {splits[2]} {splits[3]}\n' + i += 1 + if len(xyz_str) > 0: + traj.append(str_to_xyz(xyz_str)) + xyz_str = '' + i += 1 + if opposite[direction].upper() in lines[i]: + done = True + parse = False + elif "============================================" in lines[i] or "Total" in lines[i]: + done = True + parse = False + + i += 1 + elif type(log) not in [GaussianLog, QChemLog]: raise NotImplementedError(f'Currently parse_trajectory only supports Gaussian files, got {type(log)}') @@ -942,6 +975,7 @@ def parse_trajectory(path: str) -> Optional[List[Dict[str, tuple]]]: return traj + def parse_dipole_moment(path: str) -> Optional[float]: """ Parse the dipole moment in Debye from an opt job output file. diff --git a/arc/parser_test.py b/arc/parser_test.py index 7dc7db1658..6646cc4c9a 100644 --- a/arc/parser_test.py +++ b/arc/parser_test.py @@ -415,6 +415,18 @@ def test_parse_trajectory(self): self.assertEqual(len(trajectory), 9) self.assertIsInstance(trajectory[0], dict) self.assertEqual(len(trajectory[0]['symbols']), 3) + + # Testing QChem IRC (Does both forward and backwards) + path = os.path.join(ARC_PATH, 'arc', 'testing', 'irc', 'qchem_irc.out') + trajectory = parser.parse_trajectory(path, direction="forward") + self.assertEqual(len(trajectory), 12) + self.assertIsInstance(trajectory[0], dict) + self.assertEqual(len(trajectory[0]['symbols']), 18) + trajectory = parser.parse_trajectory(path, direction="backward") + self.assertEqual(len(trajectory), 16) + self.assertIsInstance(trajectory[0], dict) + self.assertEqual(len(trajectory[0]['symbols']), 18) + def test_parse_1d_scan_coords(self): """Test parsing the optimized coordinates of a torsion scan at each optimization point""" diff --git a/arc/plotter.py b/arc/plotter.py index 8ec8063adf..237300543d 100644 --- a/arc/plotter.py +++ b/arc/plotter.py @@ -730,8 +730,8 @@ def save_irc_traj_animation(irc_f_path, irc_r_path, out_path): irc_r_path (str): The reverse IRC computation. out_path (str): The path to the output file. """ - traj1 = parse_trajectory(irc_f_path) - traj2 = parse_trajectory(irc_r_path) + traj1 = parse_trajectory(irc_f_path, direction='forward') + traj2 = parse_trajectory(irc_r_path, direction='backward') if traj1 is not None and traj2 is not None: traj = traj1[:1:-1] + traj2[1:-1] + traj2[:1:-1] + traj1[1:-1] diff --git a/arc/scheduler.py b/arc/scheduler.py index ff7d56089a..1661549079 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -2741,6 +2741,12 @@ def spawn_post_irc_jobs(self, irc_r_path=self.output[label]['paths']['irc'][1], out_path=os.path.join(self.project_directory, 'output', 'rxns', label, 'irc_traj.gjf')) + elif job.job_adapter == 'qchem': + self.output[label]['job_types']['irc'] = True + plotter.save_irc_traj_animation(irc_f_path=self.output[label]['paths']['irc'][0], + irc_r_path=self.output[label]['paths']['irc'][0], + out_path=os.path.join(self.project_directory, 'output', + 'rxns', label, 'irc_traj.gjf')) irc_label = self.add_label_to_unique_species_labels(label=f'IRC_{label}_{index}') irc_spc = ARCSpecies(label=irc_label, xyz=parser.parse_xyz_from_file(job.local_path_to_output_file), From 5e4b4339668cca01273ca069835ecd3f09dada60 Mon Sep 17 00:00:00 2001 From: Calvin Date: Thu, 22 Feb 2024 12:10:36 +0200 Subject: [PATCH 31/31] Updates --- arc/job/adapter_test.py | 16 +- arc/job/adapters/qchem.py | 16 +- arc/job/adapters/qchem_test.py | 106 + arc/job/trsh.py | 110 +- arc/parser.py | 2 +- arc/species/converter.py | 54 +- arc/testing/irc/qchem_irc.out | 23106 ++++++++++++++++ .../spc1/{spc1 => opt_server3}/err.txt | 0 8 files changed, 23272 insertions(+), 138 deletions(-) create mode 100644 arc/testing/irc/qchem_irc.out rename arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/{spc1 => opt_server3}/err.txt (100%) diff --git a/arc/job/adapter_test.py b/arc/job/adapter_test.py index 07d53b2b30..bf274088ee 100644 --- a/arc/job/adapter_test.py +++ b/arc/job/adapter_test.py @@ -217,21 +217,7 @@ def setUpClass(cls): project='test', project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_JobAdapter_ServerTimeLimit'), species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], - server='test_server', - testing=True, - queue='short_queue', - attempted_queues=['short_queue'] - ) - cls.job_6 = GaussianAdapter(execution_type='queue', - job_name='spc1', - job_type='opt', - job_id='123456', - job_num=101, - job_server_name = 'server1', - level=Level(method='cbs-qb3'), - project='test', - project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_JobAdapter_ServerTimeLimit'), - species=[ARCSpecies(label='spc1', xyz=['O 0 0 1'])], + server='server1', testing=True, queue='short_queue', attempted_queues=['short_queue'] diff --git a/arc/job/adapters/qchem.py b/arc/job/adapters/qchem.py index a2eef47770..28739efdd4 100644 --- a/arc/job/adapters/qchem.py +++ b/arc/job/adapters/qchem.py @@ -215,7 +215,10 @@ def write_input_file(self) -> None: 'block', 'scan', 'constraint', - 'irc' + 'irc', + 'opt_cycles', + 'trsh', + 'scan_trsh', ]: input_dict[key] = '' input_dict['basis'] = self.software_input_matching(basis = self.level.basis) if self.level.basis else '' @@ -230,9 +233,13 @@ def write_input_file(self) -> None: # TODO: Add support for other D3 options. Check if the user has specified a D3 option in the level of theory input_dict['keywords'] = "\n DFT_D D3" input_dict['multiplicity'] = self.multiplicity - input_dict['scan_trsh'] = self.args['trsh']['scan_trsh'] if 'scan_trsh' in self.args['trsh'].keys() else '' - input_dict['trsh'] = self.args['trsh']['trsh'] if 'trsh' in self.args['trsh'].keys() else '' input_dict['xyz'] = xyz_to_str(self.xyz) + input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict) + # Check if opt_cycles is specified in the input['trsh']. If not, then set it to 100. If it is, then set it to 250 and remove it from the input['trsh'] + input_dict['opt_cycles'] = 100 if 'opt_cycle_250' not in input_dict['trsh'] else 250 + if 'opt_cycle_250' in input_dict['trsh']: + # Remove string of opt_cycle_250 from the list + input_dict['trsh'] = input_dict['trsh'].replace('opt_cycle_250', '') # In QChem the attribute is called "unrestricted", so the logic is in reverse than in other adapters input_dict['unrestricted'] = 'TRUE' if not is_restricted(self) else 'FALSE' @@ -381,10 +388,11 @@ def write_input_file(self) -> None: SCF_CONVERGENCE = 8 input_dict['keywords'] += f"\n SCF_CONVERGENCE {SCF_CONVERGENCE}" - input_dict = update_input_dict_with_args(args=self.args, input_dict=input_dict) + with open(os.path.join(self.local_path, input_filenames[self.job_adapter]), 'w') as f: f.write(Template(input_template).render(**input_dict)) + def generate_qchem_scan_angles(self,start_angle: int, step: int) -> (int, int, int, int): """Generates angles for a Q-Chem dihedral scan, split into two segments. diff --git a/arc/job/adapters/qchem_test.py b/arc/job/adapters/qchem_test.py index c05524f8d8..cd106406ab 100644 --- a/arc/job/adapters/qchem_test.py +++ b/arc/job/adapters/qchem_test.py @@ -14,6 +14,7 @@ from arc.level import Level from arc.settings.settings import input_filenames, output_filenames, servers, submit_filenames from arc.species import ARCSpecies +import arc.job.trsh as trsh class TestQChemAdapter(unittest.TestCase): @@ -129,6 +130,59 @@ def setUpClass(cls): species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], testing=True, ) + # Setting up for ESS troubleshooting input file writing + + label = 'anion' + level_of_theory = {'method': 'wb97xd'} + server = 'server1' + job_type = 'optfreq' + software = 'qchem' + fine = True + memory_gb = 16 + num_heavy_atoms = 2 + ess_trsh_methods = [] + cpu_cores = 8 + + job_status = {'keywords': ['MaxOptCycles']} + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_10 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ess_trsh_methods=ess_trsh_methods, + args=args, + ) + + job_status = {'keywords': ['SCF']} + + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_11 = QChemAdapter(execution_type='local', + job_type='optfreq', + level=Level(method='wb97x-d', + basis='def2-TZVP'), + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_QChemAdapter'), + species=[ARCSpecies(label='anion', xyz=['O 0 0 1'], charge=-1, is_ts=False)], + testing=True, + ess_trsh_methods=ess_trsh_methods, + args=args, + ) def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" @@ -345,6 +399,58 @@ def test_set_files_for_pipe(self): def test_QChemAdapter_def2tzvp(self): """Test a QChem job using def2-tzvp""" self.assertEqual(self.job_9.level.basis, 'def2-tzvp') + + def test_trsh_write_input_file(self): + """ + QChem troubleshooting input file writing. Currently there are only few situations where we attempt troubleshooting. This is still under development. + 1. When the job status contains 'MaxOptCycles' in the output file + 2. When the job status contains 'SCF' in the output file + """ + + self.job_10.write_input_file() + with open(os.path.join(self.job_10.local_path, input_filenames[self.job_10.job_adapter]), 'r') as f: + content_10 = f.read() + job_10_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SYM_IGNORE TRUE + GEOM_OPT_MAX_CYCLES 250 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_10, job_10_expected_input_file) + + self.job_11.write_input_file() + with open(os.path.join(self.job_11.local_path, input_filenames[self.job_11.job_adapter]), 'r') as f: + content_11 = f.read() + job_11_expected_input_file = """$molecule +-1 2 +O 0.00000000 0.00000000 1.00000000 +$end +$rem + JOBTYPE opt + METHOD wb97x-d + UNRESTRICTED TRUE + BASIS def2-TZVP + SCF_ALGORITHM DIIS_GDM + MAX_SCF_CYCLES 1000 + GEOM_OPT_MAX_CYCLES 100 + IQMOL_FCHK FALSE +$end + + + +""" + self.assertEqual(content_11, job_11_expected_input_file) @classmethod def tearDownClass(cls): diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 47b1f3c994..4103d8ec53 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -966,78 +966,44 @@ def trsh_ess_job(label: str, logger.info(f'{logger_phrase} {", ".join(logger_info)}') elif software == 'qchem': - if 'MaxOptCycles' in job_status['keywords'] and 'max_cycles' not in ess_trsh_methods: - # this is a common error, increase max cycles and continue running from last geometry - log_message = f'Troubleshooting {job_type} job in {software} for {label} using max cycles' - ess_trsh_methods.append('max_cycles') - trsh_keyword = '\n GEOM_OPT_MAX_CYCLES 250' # default is 50 - if 'DIIS_GDM' in ess_trsh_methods: - log_message += ' and DIIS_GDM and max SCF cycles' - trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' - if 'SYM_IGNORE' in ess_trsh_methods: - log_message += ' and SYM_IGNORE' - trsh_keyword += '\n SYM_IGNORE True' - logger.info(log_message) - elif 'SCF' in job_status['keywords'] and 'DIIS_GDM' not in ess_trsh_methods: - # change the SCF algorithm and increase max SCF cycles - log_message = f'Troubleshooting {job_type} job in {software} for {label} using DIIS_GDM and max SCF cycles' - ess_trsh_methods.append('DIIS_GDM') - trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' # default is 50 - if 'SYM_IGNORE' in ess_trsh_methods: - log_message += ' and SYM_IGNORE' - trsh_keyword += '\n SYM_IGNORE True' - if 'max_cycles' in ess_trsh_methods: - log_message += ' and max_cycles' - trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' - logger.info(log_message) - elif 'MaxIter' in job_status['keywords'] and 'maxiter' not in ess_trsh_methods: - log_message = f'Troubleshooting {job_type} job in {software} for {label} using maxiter' - ess_trsh_methods.append('maxiter') - trsh_keyword = '\n MAX_SCF_CYCLES 1000' - if 'max_cycles' in ess_trsh_methods: - log_message += ' and max_cycles' - trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' - if 'DIIS_GDM' in ess_trsh_methods: - log_message += ' and DIIS_GDM' - trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM' - if 'SYM_IGNORE' in ess_trsh_methods: - log_message += ' and SYM_IGNORE' - trsh_keyword += '\n SYM_IGNORE True' - logger.info(log_message) - elif 'Minimization' in job_status['keywords']: - # Uncertain what this error is, but assuming it's just an error that means we need to re-run the job under the same conditions - # However, if this error persists, we will determine that the job is not converging and so we will - # determine it cannot be run and will not try again - if 'Minimization' in job_status['error']: - logger.warning(f'Could not troubleshoot {job_type} job in {software} for {label} with same conditions - Minimization error persists') - couldnt_trsh = True - else: - log_message = f'Troubleshooting {job_type} job in {software} for {label} with same conditions' - if 'maxiter' in ess_trsh_methods: - log_message += ' and maxiter' - trsh_keyword = '\n MAX_SCF_CYCLES 1000' - if 'max_cycles' in ess_trsh_methods: - log_message += ' and max_cycles' - trsh_keyword = '\n GEOM_OPT_MAX_CYCLES 250' - if 'DIIS_GDM' in ess_trsh_methods: - log_message += ' and DIIS_GDM' - trsh_keyword = '\n SCF_ALGORITHM DIIS_GDM' - if 'SYM_IGNORE' in ess_trsh_methods: - log_message += ' and SYM_IGNORE' - trsh_keyword = '\n SYM_IGNORE True' - elif 'SYM_IGNORE' not in ess_trsh_methods: # symmetry - look in manual, no symm if fails - # change the SCF algorithm and increase max SCF cycles - log_message = f'Troubleshooting {job_type} job in {software} for {label} using SYM_IGNORE' - ess_trsh_methods.append('SYM_IGNORE') - trsh_keyword = '\n SYM_IGNORE True' - if 'max_cycles' in ess_trsh_methods: - log_message += ' and max_cycles' - trsh_keyword += '\n GEOM_OPT_MAX_CYCLES 250' - if 'DIIS_GDM' in ess_trsh_methods: - log_message += ' and DIIS_GDM and increased max SCF cycles' - trsh_keyword += '\n SCF_ALGORITHM DIIS_GDM\n MAX_SCF_CYCLES 1000' - logger.info(log_message) - else: + trsh_keyword = [] + log_message_base = f'Troubleshooting {job_type} job in {software} for {label}' + couldnt_trsh = False + + troubleshooting_actions = { + 'MaxOptCycles': { + 'condition': lambda: 'MaxOptCycles' in job_status['keywords'] and 'max_cycles' not in ess_trsh_methods, + 'action': lambda: ('max_cycles', ['opt_cycle_250'], ' using max cycles'), + }, + 'SCF': { + 'condition': lambda: 'SCF' in job_status['keywords'] and 'DIIS_GDM' not in ess_trsh_methods, + 'action': lambda: ('DIIS_GDM', ['\n SCF_ALGORITHM DIIS_GDM', '\n MAX_SCF_CYCLES 1000'], ' using DIIS_GDM and max SCF cycles'), + }, + 'MaxIter': { + 'condition': lambda: 'MaxIter' in job_status['keywords'] and 'maxiter' not in ess_trsh_methods and 'DIIS_GDM' not in ess_trsh_methods, + 'action': lambda: ('maxiter', ['\n MAX_SCF_CYCLES 1000'], ' using maxiter'), + }, + 'Minimization': { + 'condition': lambda: 'Minimization' in job_status['keywords'], + 'action': lambda: (None, [], ' with same conditions' if 'Minimization' not in job_status['error'] else None), + }, + 'SYM_IGNORE': { + 'condition': lambda: 'SYM_IGNORE' not in ess_trsh_methods, + 'action': lambda: ('SYM_IGNORE', ['\n SYM_IGNORE TRUE'], ' using SYM_IGNORE'), + } + } + for error_type, troubleshooting_info in troubleshooting_actions.items(): + if troubleshooting_info['condition'](): + method, keywords, log_message_extension = troubleshooting_info['action']() + if method: + ess_trsh_methods.append(method) + trsh_keyword.extend(keywords) + log_message = f"{log_message_base}{log_message_extension}" if log_message_extension else log_message_base + logger.info(log_message) + + # Handle the case where no troubleshooting action was identified + if not trsh_keyword: + logger.warning(f'Could not identify troubleshooting action for {job_type} job in {software} for {label}') couldnt_trsh = True elif 'orca' in software: diff --git a/arc/parser.py b/arc/parser.py index fdcea89390..00cb0be9df 100644 --- a/arc/parser.py +++ b/arc/parser.py @@ -1390,7 +1390,7 @@ def parse_scan_conformers(file_path: str) -> pd.DataFrame: scan_ic_info = parse_ic_info(file_path) if isinstance(log, GaussianLog): software = 'gaussian' - ic_blks = parse_str_blocks(file_path, 'Optimized Parameters', '-----------', regex=False, + ic_blks = parse_str_blocks(file_path, '+', '-----------', regex=False, tail_count=3, block_count=(scan_args['step'] + 1)) else: raise NotImplementedError(f'parse_scan_conformers() can currently only parse Gaussian output ' diff --git a/arc/species/converter.py b/arc/species/converter.py index 7398f1f671..5ba5004454 100644 --- a/arc/species/converter.py +++ b/arc/species/converter.py @@ -2095,56 +2095,18 @@ def ics_to_scan_constraints(ics: list, elif software == 'qchem': - # scan_trsh += 'CONSTRAINT\n' - # interatomic distances - # Values in Ångstroms; value >0 - - # : - # stre atom1 atom2 value - - # angles - # Values in degrees, 0≤value≤180 - - # ; atom2 is the middle atom of the bend: - # bend atom1 atom2 atom3 value - - # out-of-plane-bends - # Values in degrees, −180≤value≤180 - - # atom2; angle between atom4 and the atom1–atom2–atom3 plane: - # outp atom1 atom2 atom3 atom4 value - - # dihedral angles - # Values in degrees, −180≤value≤180 - # ; angle the plane atom1–atom2–atom3 makes with the plane atom2–atom3–atom4: - # tors atom1 atom2 atom3 atom4 value - - # CONSTRAINT - # stre atom1 atom2 value - # ... - # bend atom1 atom2 atom3 value - # ... - # outp atom1 atom2 atom3 atom4 value - # ... - # tors atom1 atom2 atom3 atom4 value - # ... - # linc atom1 atom2 atom3 atom4 value - # ... - # linp atom1 atom2 atom3 atom4 value - # ... - # ENDCONSTRAINT + scan_trsh += 'CONSTRAINT\n' for ic in ics: - # First line CONSTRAINT - if len(ic) == 2: + if len(ic) == 2: # Bond length scan_trsh += 'stre ' - elif len(ic) == 3: + elif len(ic) == 3: # Angle scan_trsh += 'bend ' - elif len(ic) == 4: + elif len(ic) == 4: # Dihedral scan_trsh += 'tors ' - #CONSTRAINT - #scan_trsh - #ENDCONSTRAINT - scan_trsh += ''.join([str(num) + ' ' for num in ic]) + '\n' #+ 'ENDCONSTRAINT\n' + scan_trsh += ''.join([str(num) + ' ' for num in ic[:-1]]) + # Add value placeholder or calculation here if needed + scan_trsh += str(ic[-1]) + '\n' + scan_trsh += 'ENDCONSTRAINT\n' else: raise NotImplementedError(f'Given software {software} is not implemented ' diff --git a/arc/testing/irc/qchem_irc.out b/arc/testing/irc/qchem_irc.out new file mode 100644 index 0000000000..35330493f7 --- /dev/null +++ b/arc/testing/irc/qchem_irc.out @@ -0,0 +1,23106 @@ + +Running Job 1 of 2 input.in +qchem input.in_1884132.0 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1884132.0 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Feb 13 16:58:16 2024 + + Host: +0 + + Scratch files written to /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +0 2 +O -2.38581540 -1.15232342 0.44030394 +O -2.64434187 -0.20062142 -0.53961486 +H -3.04839011 -0.95798483 1.11305837 +H -1.89231061 0.66725009 -0.31701556 +C -0.95058642 1.58580514 0.00580013 +C 0.22272508 0.78594841 0.48068512 +C 0.82771628 -0.10467881 -0.59788207 +C 2.04793650 -0.87383939 -0.11942617 +O 3.11005728 -0.03466584 0.29652826 +H -0.82554786 2.10583131 -0.94319634 +H -1.45774968 2.18875785 0.75603549 +H -0.07559294 0.16866499 1.33393362 +H 0.99303138 1.46973692 0.85954474 +H 0.07662172 -0.81927674 -0.94455245 +H 1.10340784 0.50533066 -1.46691504 +H 1.78921248 -1.47579304 0.75404154 +H 2.38205599 -1.56404541 -0.90309238 +H 3.41871804 0.46143324 -0.46326755 +$end +$rem +JOBTYPE freq +METHOD wb97xd +UNRESTRICTED TRUE +BASIS def2-tzvp +IQMOL_FCHK FALSE +$end + + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 59.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -385.7227620390 1.52e-02 + 2 -384.4670914995 1.74e-03 + 3 -384.5066257241 1.54e-03 + 4 -384.5698379639 2.48e-04 + 5 -384.5716167852 8.34e-05 + 6 -384.5719594881 3.05e-05 + 7 -384.5720363300 1.11e-05 + 8 -384.5720539704 7.19e-06 + 9 -384.5720573319 3.23e-06 + 10 -384.5720581339 1.36e-06 + 11 -384.5720583220 4.78e-07 + 12 -384.5720583715 2.83e-07 + 13 -384.5720583791 9.92e-08 + 14 -384.5720583803 2.95e-08 + 15 -384.5720583804 8.58e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 865.39s wall 56.00s + = 0.758688309 + SCF energy in the final basis set = -384.5720583804 + Total energy in the final basis set = -384.5720583804 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053289 + 2 O -0.280870 0.370072 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592280 + 6 C -0.147410 -0.027386 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146567 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9954 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5928 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7547 XXXY 64.8699 XXYY -222.3303 + XYYY 6.9234 YYYY -293.1093 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8592 XYZZ 8.5489 YYZZ -62.0486 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating MO derivatives via CPSCF + 1 0 57 0.0207623 + 2 0 57 0.0113286 + 3 0 57 0.0028913 + 4 0 57 0.0005211 + 5 5 52 0.0000957 + 6 43 14 0.0000215 + 7 54 3 0.0000032 + 8 57 0 0.0000004 Converged + Polarizability Matrix (a.u.) + 1 2 3 + 1 -83.0337648 -10.7080453 0.2902148 + 2 -10.7080453 -76.5878025 1.3251751 + 3 0.2902148 1.3251751 -59.7980907 + Calculating analytic Hessian of the SCF energy +atom: 0 element: 8 +atom: 1 element: 8 +atom: 2 element: 1 +atom: 3 element: 1 +atom: 4 element: 6 +atom: 5 element: 6 +atom: 6 element: 6 +atom: 7 element: 6 +atom: 8 element: 8 +atom: 9 element: 1 +atom: 10 element: 1 +atom: 11 element: 1 +atom: 12 element: 1 +atom: 13 element: 1 +atom: 14 element: 1 +atom: 15 element: 1 +atom: 16 element: 1 +atom: 17 element: 1 + + Direct stationary perturbation theory relativistic correction: + + rels = 0.126080884524 + relv = -0.563813090159 + rel2e = 0.000000000000 + E_rel = -0.437732205635 + + ********************************************************************** + ** ** + ** VIBRATIONAL ANALYSIS ** + ** -------------------- ** + ** ** + ** VIBRATIONAL FREQUENCIES (CM**-1) AND NORMAL MODES ** + ** FORCE CONSTANTS (mDYN/ANGSTROM) AND REDUCED MASSES (AMU) ** + ** INFRARED INTENSITIES (KM/MOL) ** + ** ** + ********************************************************************** + + + Mode: 1 2 3 + Frequency: -1886.79 43.55 48.59 + Force Cnst: 2.3083 0.0055 0.0046 + Red. Mass: 1.1005 4.9204 3.2958 + IR Active: YES YES YES + IR Intens: 1505.318 1.634 3.959 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.008 0.014 -0.019 0.365 -0.108 -0.129 0.022 0.041 0.147 + O -0.012 -0.041 0.015 -0.009 0.038 0.111 0.026 -0.082 0.027 + H 0.013 0.014 0.016 0.525 -0.303 0.086 -0.010 0.097 0.100 + H 0.626 0.740 0.168 -0.039 0.082 0.051 -0.015 -0.030 -0.037 + C -0.051 -0.042 -0.018 -0.035 0.116 -0.050 -0.035 -0.006 -0.050 + C 0.009 0.005 0.003 -0.023 0.141 -0.037 -0.023 -0.006 -0.083 + C -0.000 0.001 0.002 -0.096 0.035 0.009 0.079 0.161 -0.162 + C -0.000 -0.000 -0.000 -0.165 -0.047 0.049 -0.020 0.016 -0.141 + O 0.000 -0.001 -0.000 -0.100 -0.123 0.037 -0.051 -0.113 0.198 + H 0.076 0.070 0.049 -0.071 0.036 -0.098 -0.059 0.023 -0.037 + H 0.085 0.061 0.005 -0.001 0.179 -0.079 -0.039 -0.039 -0.025 + H 0.003 -0.005 -0.003 0.009 0.217 0.029 -0.051 -0.133 -0.183 + H 0.009 -0.014 0.003 0.007 0.159 -0.130 -0.079 -0.024 0.062 + H -0.000 0.001 -0.003 -0.154 0.077 0.051 0.093 0.253 -0.386 + H -0.001 -0.000 0.000 -0.047 -0.033 -0.023 0.215 0.303 -0.020 + H 0.001 0.000 0.001 -0.227 0.004 0.066 -0.175 -0.158 -0.307 + H 0.002 -0.001 0.000 -0.212 -0.100 0.077 0.071 0.166 -0.235 + H -0.003 0.002 0.000 -0.046 -0.175 0.024 0.089 0.031 0.348 + TransDip -0.884 -0.874 -0.015 0.024 -0.027 0.019 0.014 0.057 -0.026 + + Mode: 4 5 6 + Frequency: 84.32 115.35 156.96 + Force Cnst: 0.0245 0.0280 0.0372 + Red. Mass: 5.8550 3.5660 2.5601 + IR Active: YES YES YES + IR Intens: 12.342 0.197 0.461 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.019 0.075 0.123 -0.190 -0.165 -0.049 0.051 0.043 0.005 + O 0.343 -0.197 -0.226 -0.059 -0.028 0.049 -0.080 -0.015 -0.017 + H -0.320 0.144 -0.231 -0.198 -0.177 -0.054 0.107 0.050 0.058 + H 0.093 -0.019 -0.049 0.004 -0.105 0.134 -0.077 0.006 -0.114 + C -0.066 0.075 0.126 -0.042 0.006 0.008 -0.073 -0.013 -0.056 + C -0.015 0.122 0.084 0.133 0.227 -0.042 -0.148 -0.056 0.069 + C -0.114 0.069 0.069 0.079 0.131 0.006 0.069 0.118 0.048 + C -0.148 -0.015 0.007 -0.005 0.014 0.039 0.002 0.026 0.082 + O -0.030 -0.099 -0.128 0.114 -0.116 -0.007 0.160 -0.082 -0.104 + H -0.069 0.200 0.194 -0.213 -0.058 -0.051 0.040 -0.019 -0.044 + H -0.175 -0.072 0.171 -0.045 0.006 0.006 -0.136 0.002 -0.110 + H 0.054 0.161 0.134 0.340 0.327 0.103 -0.326 -0.200 -0.095 + H 0.011 0.149 -0.018 0.100 0.384 -0.260 -0.240 -0.100 0.339 + H -0.177 0.114 0.117 0.019 0.178 0.035 0.124 0.169 -0.184 + H -0.121 0.037 0.044 0.134 0.066 -0.022 0.202 0.247 0.180 + H -0.132 0.052 0.059 -0.080 0.088 0.067 -0.025 0.168 0.172 + H -0.281 -0.087 0.013 -0.103 -0.069 0.069 -0.148 -0.118 0.145 + H -0.055 -0.161 -0.179 0.208 -0.224 -0.039 0.199 -0.252 -0.199 + TransDip -0.106 0.031 -0.021 0.012 0.006 -0.004 -0.014 -0.015 0.006 + + Mode: 7 8 9 + Frequency: 239.85 256.60 304.66 + Force Cnst: 0.0583 0.0882 0.0665 + Red. Mass: 1.7203 2.2723 1.2164 + IR Active: YES YES YES + IR Intens: 35.196 11.621 101.339 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.029 -0.041 -0.002 -0.081 -0.117 -0.001 0.001 0.002 -0.001 + O 0.023 -0.009 0.017 0.132 0.023 0.081 -0.006 -0.007 -0.007 + H -0.045 -0.044 -0.016 -0.241 -0.225 -0.127 0.038 0.039 0.025 + H 0.022 -0.007 0.019 0.050 0.075 0.216 0.009 -0.010 -0.023 + C 0.045 0.034 -0.114 0.110 0.102 -0.041 0.009 -0.006 -0.030 + C -0.036 0.037 0.106 -0.035 -0.071 -0.006 -0.010 0.011 0.053 + C -0.033 0.023 0.119 0.006 0.034 -0.061 -0.050 -0.011 0.048 + C 0.026 -0.002 -0.088 -0.063 0.012 0.046 0.024 0.026 -0.077 + O 0.034 -0.056 -0.012 -0.070 0.059 -0.025 -0.013 0.025 0.034 + H 0.142 -0.207 -0.233 0.122 -0.110 -0.154 0.062 -0.076 -0.061 + H 0.032 0.248 -0.297 0.267 0.325 -0.115 -0.021 0.056 -0.100 + H -0.145 0.076 0.096 -0.230 -0.187 -0.153 -0.018 0.056 0.082 + H -0.052 0.028 0.155 -0.001 -0.238 0.222 0.002 0.024 0.004 + H -0.047 0.025 0.143 0.017 0.097 -0.214 -0.053 -0.057 0.147 + H -0.120 0.048 0.105 0.131 0.118 0.038 -0.169 -0.015 0.011 + H 0.129 -0.193 -0.189 -0.119 0.136 0.116 0.073 -0.120 -0.162 + H -0.018 0.171 -0.263 -0.047 -0.099 0.153 0.049 0.151 -0.174 + H -0.362 0.454 0.158 0.137 -0.244 -0.137 0.646 -0.595 -0.099 + TransDip -0.145 0.119 0.033 0.006 -0.104 -0.032 0.274 -0.155 -0.072 + + Mode: 10 11 12 + Frequency: 359.27 417.16 518.98 + Force Cnst: 0.1542 0.1571 0.2268 + Red. Mass: 2.0277 1.5322 1.4292 + IR Active: YES YES YES + IR Intens: 35.135 71.606 12.670 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.025 0.015 0.017 -0.072 -0.077 -0.025 0.005 -0.023 0.024 + O 0.033 0.028 0.024 0.059 -0.005 0.018 -0.072 -0.048 0.012 + H -0.443 -0.434 -0.315 0.538 0.535 0.401 -0.229 -0.267 -0.137 + H -0.158 0.153 0.183 0.084 -0.023 -0.073 0.142 -0.027 -0.286 + C -0.108 0.108 0.032 -0.010 0.106 0.003 0.072 0.110 -0.054 + C -0.110 -0.009 -0.099 -0.059 -0.000 -0.048 0.013 0.031 0.003 + C -0.037 -0.082 -0.020 -0.037 -0.033 -0.018 0.025 -0.009 0.029 + C 0.078 0.023 -0.011 0.019 0.026 0.002 0.017 -0.040 -0.005 + O 0.123 -0.048 0.043 0.057 -0.024 0.019 -0.029 0.012 -0.009 + H -0.230 0.095 0.009 0.008 0.291 0.109 0.291 0.594 0.241 + H 0.100 0.158 0.134 -0.083 -0.075 0.100 -0.228 -0.321 0.092 + H -0.130 0.018 -0.086 -0.137 -0.025 -0.092 -0.139 0.019 -0.061 + H -0.089 -0.035 -0.087 -0.022 -0.084 0.032 0.033 -0.048 0.104 + H 0.045 -0.235 0.115 0.002 -0.118 0.073 -0.002 0.025 0.018 + H -0.158 -0.179 -0.125 -0.111 -0.092 -0.082 0.061 -0.025 0.028 + H 0.101 -0.034 -0.044 0.018 0.019 -0.003 0.058 -0.087 -0.025 + H 0.076 0.067 -0.051 0.010 0.027 -0.002 0.024 0.008 -0.046 + H 0.110 0.043 0.097 0.024 0.050 0.054 -0.006 -0.037 -0.032 + TransDip -0.165 -0.074 -0.056 0.161 0.190 0.107 -0.029 -0.104 -0.038 + + Mode: 13 14 15 + Frequency: 540.71 561.08 745.50 + Force Cnst: 0.4075 0.4519 0.3951 + Red. Mass: 2.3659 2.4364 1.2066 + IR Active: YES YES YES + IR Intens: 7.549 7.013 6.051 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.012 0.005 0.012 -0.013 -0.009 -0.014 0.003 0.011 -0.004 + O -0.051 -0.031 -0.010 0.154 0.163 0.107 -0.005 -0.002 -0.005 + H -0.115 -0.129 -0.075 -0.143 -0.119 -0.112 0.002 0.002 -0.002 + H 0.093 -0.048 -0.122 0.329 -0.184 -0.141 0.027 -0.031 0.051 + C 0.129 -0.055 -0.012 -0.072 -0.163 -0.101 -0.016 -0.015 0.003 + C 0.057 -0.054 0.021 -0.039 -0.005 -0.004 0.068 0.066 -0.010 + C -0.132 0.042 -0.084 -0.012 0.009 0.010 0.066 0.033 0.009 + C -0.098 0.190 0.004 -0.016 0.020 -0.003 0.008 -0.014 -0.012 + O 0.099 -0.054 0.042 0.001 -0.007 -0.001 -0.040 -0.005 -0.008 + H 0.300 -0.006 0.038 -0.035 0.092 0.048 -0.307 -0.092 -0.076 + H 0.011 -0.084 -0.070 -0.547 -0.586 -0.086 -0.011 -0.057 0.041 + H 0.076 -0.123 -0.024 -0.015 0.008 0.010 -0.251 -0.243 -0.329 + H 0.123 -0.126 0.020 -0.094 0.073 -0.040 -0.055 -0.104 0.528 + H -0.099 -0.152 0.241 0.004 -0.017 0.025 -0.048 -0.054 0.426 + H -0.449 -0.049 -0.242 -0.046 0.009 -0.000 -0.138 -0.257 -0.254 + H -0.273 0.377 0.082 -0.021 0.017 -0.006 -0.044 0.018 -0.004 + H -0.140 -0.006 0.163 -0.031 0.019 -0.009 -0.004 -0.050 0.012 + H 0.043 0.142 0.145 0.007 -0.001 0.006 -0.016 -0.026 -0.010 + TransDip -0.080 0.035 -0.011 -0.048 -0.055 -0.042 -0.057 -0.053 0.010 + + Mode: 16 17 18 + Frequency: 841.84 890.74 967.47 + Force Cnst: 0.8113 0.7440 0.6863 + Red. Mass: 1.9431 1.5916 1.2445 + IR Active: YES YES YES + IR Intens: 0.971 25.805 6.567 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 -0.001 0.001 -0.004 -0.020 0.009 -0.000 0.001 -0.000 + O 0.002 -0.000 -0.005 0.017 0.016 -0.000 -0.003 -0.000 0.005 + H 0.012 0.013 0.009 0.010 0.016 0.013 -0.013 -0.012 -0.009 + H -0.082 0.035 0.078 -0.186 0.084 -0.003 0.101 -0.050 -0.098 + C 0.080 -0.075 -0.032 -0.020 -0.014 -0.009 -0.042 0.037 0.061 + C 0.003 -0.044 -0.152 -0.073 -0.050 0.001 0.011 -0.008 -0.015 + C 0.000 0.035 0.154 0.153 0.042 0.031 0.032 -0.001 -0.033 + C -0.092 0.097 0.058 0.025 0.044 -0.035 -0.051 0.041 0.086 + O -0.001 -0.015 -0.017 -0.087 -0.039 -0.025 0.006 -0.006 -0.012 + H -0.203 0.137 0.049 0.405 0.156 0.138 0.302 -0.165 -0.008 + H 0.462 -0.196 0.323 0.194 0.126 0.028 -0.333 0.198 -0.269 + H -0.094 0.024 -0.132 0.210 -0.000 0.126 0.233 -0.231 -0.101 + H -0.041 -0.028 -0.082 -0.308 0.319 -0.163 0.057 -0.060 -0.017 + H 0.068 0.016 0.048 0.239 -0.208 0.351 0.110 -0.117 0.036 + H 0.140 -0.008 0.165 -0.175 -0.102 -0.168 0.186 -0.242 -0.152 + H 0.127 -0.240 -0.111 -0.163 0.165 -0.002 0.109 -0.311 -0.113 + H -0.247 0.401 -0.277 -0.044 -0.106 0.060 -0.090 0.357 -0.214 + H -0.038 -0.055 -0.058 -0.011 -0.016 0.025 -0.128 -0.101 -0.129 + TransDip -0.009 0.027 0.013 0.116 0.103 0.049 -0.026 -0.065 -0.043 + + Mode: 19 20 21 + Frequency: 980.90 1057.75 1080.24 + Force Cnst: 1.0183 6.4781 1.2774 + Red. Mass: 1.7963 9.8272 1.8580 + IR Active: YES YES YES + IR Intens: 8.130 30.501 37.226 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.002 0.027 -0.020 -0.108 0.381 -0.371 0.010 -0.008 0.014 + O -0.011 -0.027 0.015 0.107 -0.358 0.372 -0.027 0.009 -0.011 + H -0.003 -0.016 -0.008 0.092 -0.193 0.000 -0.040 -0.008 -0.037 + H 0.192 -0.076 -0.030 -0.260 -0.380 -0.036 0.613 -0.314 -0.344 + C -0.018 0.087 -0.000 0.078 -0.005 0.024 0.106 -0.046 0.119 + C 0.044 -0.041 0.035 -0.079 0.006 -0.031 -0.139 0.103 -0.056 + C 0.090 -0.086 0.054 -0.006 0.066 -0.012 -0.020 0.005 -0.033 + C -0.001 0.144 -0.036 0.027 -0.053 0.019 0.082 0.018 0.026 + O -0.079 -0.064 -0.032 0.006 0.012 0.006 -0.048 -0.039 -0.020 + H -0.421 -0.090 -0.149 0.111 -0.049 0.013 0.033 -0.309 -0.032 + H -0.246 -0.041 -0.054 0.035 -0.082 0.049 0.186 0.077 0.052 + H -0.077 0.149 0.131 0.061 0.031 0.037 -0.243 0.209 -0.011 + H 0.304 -0.263 -0.095 -0.124 0.100 -0.085 -0.161 0.103 0.010 + H 0.381 -0.292 -0.140 -0.018 0.014 0.110 0.099 -0.095 -0.091 + H 0.061 0.098 0.171 -0.153 0.015 -0.093 -0.002 -0.010 -0.043 + H -0.097 0.239 0.006 -0.018 -0.090 -0.019 0.098 0.007 0.026 + H -0.110 0.011 0.028 0.069 -0.019 0.006 0.081 0.001 0.031 + H 0.098 0.054 0.122 -0.100 -0.070 -0.092 0.003 -0.011 0.023 + TransDip 0.088 0.024 -0.004 -0.074 -0.157 0.032 0.195 0.003 -0.009 + + Mode: 22 23 24 + Frequency: 1103.40 1117.92 1120.50 + Force Cnst: 0.9320 1.4315 1.8082 + Red. Mass: 1.2993 1.9442 2.4444 + IR Active: YES YES YES + IR Intens: 22.885 27.226 36.108 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.006 0.010 -0.012 -0.002 0.001 -0.002 -0.002 -0.004 0.002 + O 0.012 -0.008 0.013 0.003 -0.004 -0.005 0.009 -0.001 -0.011 + H 0.011 -0.004 0.009 0.022 0.007 0.022 0.032 0.008 0.035 + H -0.192 0.049 0.066 -0.221 0.140 0.214 -0.452 0.300 0.371 + C -0.012 -0.046 0.023 0.057 -0.054 -0.019 0.033 -0.041 -0.032 + C 0.008 0.077 -0.020 -0.048 0.104 0.123 0.016 0.043 0.023 + C -0.019 -0.091 0.024 0.073 -0.115 -0.117 -0.086 0.029 -0.073 + C -0.020 0.054 -0.050 -0.109 0.031 -0.001 0.198 0.108 0.135 + O -0.021 -0.018 -0.016 0.055 0.026 0.015 -0.116 -0.118 -0.054 + H 0.324 0.004 0.094 -0.029 0.064 0.043 0.090 0.069 0.040 + H -0.022 0.047 -0.056 0.089 -0.168 0.103 -0.161 -0.196 -0.028 + H -0.037 -0.083 -0.145 -0.321 0.319 0.187 -0.077 0.015 -0.031 + H -0.096 0.075 0.185 -0.106 0.141 0.180 0.104 -0.069 0.050 + H -0.106 0.097 -0.164 0.215 -0.237 -0.178 -0.059 0.022 -0.098 + H 0.416 -0.225 0.062 0.151 -0.159 -0.123 -0.135 0.151 -0.012 + H 0.247 0.214 0.139 -0.274 -0.139 -0.174 0.272 -0.096 0.024 + H -0.182 -0.082 0.000 0.069 0.188 -0.062 0.332 0.222 0.073 + H 0.367 0.238 0.315 -0.180 -0.117 -0.180 -0.138 -0.126 -0.059 + TransDip 0.086 0.107 0.068 -0.165 -0.021 -0.010 0.115 0.109 0.109 + + Mode: 25 26 27 + Frequency: 1170.88 1216.46 1263.34 + Force Cnst: 1.2722 1.2072 1.2599 + Red. Mass: 1.5750 1.3847 1.3398 + IR Active: YES YES YES + IR Intens: 3.677 17.925 5.661 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.002 0.007 -0.010 -0.002 -0.001 -0.002 0.001 -0.001 -0.000 + O 0.011 0.006 0.025 0.013 0.009 0.009 0.006 0.006 0.003 + H -0.028 0.010 -0.039 -0.003 0.010 -0.007 -0.006 0.019 -0.013 + H 0.195 -0.330 -0.369 -0.127 -0.082 -0.069 -0.051 -0.074 -0.030 + C -0.124 -0.002 -0.072 -0.083 -0.070 0.030 -0.037 -0.044 -0.040 + C 0.087 -0.016 0.087 0.038 0.082 -0.076 -0.034 0.030 0.068 + C -0.032 -0.054 -0.049 -0.007 -0.021 0.067 -0.002 0.096 -0.058 + C 0.014 0.066 0.039 0.013 -0.005 -0.035 -0.003 -0.066 0.033 + O -0.015 -0.033 -0.014 0.012 0.009 0.017 -0.011 0.014 -0.008 + H -0.078 0.277 0.073 0.431 0.043 0.150 0.022 0.123 0.058 + H 0.534 0.276 0.158 0.087 0.208 -0.075 0.240 0.041 0.084 + H 0.106 -0.114 0.029 -0.220 0.055 -0.179 -0.076 0.097 0.101 + H -0.124 0.158 0.189 0.309 -0.308 0.070 0.420 -0.365 -0.140 + H -0.098 0.048 -0.112 0.188 -0.142 -0.101 0.250 -0.216 0.028 + H 0.062 0.012 0.026 -0.180 0.247 0.193 -0.023 -0.122 -0.216 + H 0.046 -0.042 -0.025 -0.298 0.049 -0.088 0.343 -0.079 0.126 + H 0.166 0.147 0.031 0.104 -0.057 0.054 -0.328 -0.059 -0.123 + H -0.047 -0.044 -0.032 -0.196 -0.127 -0.162 0.193 0.138 0.162 + TransDip 0.052 0.022 -0.025 -0.102 -0.087 -0.021 0.067 -0.036 0.003 + + Mode: 28 29 30 + Frequency: 1328.09 1340.74 1391.43 + Force Cnst: 1.1407 1.4288 1.4177 + Red. Mass: 1.0977 1.3491 1.2428 + IR Active: YES YES YES + IR Intens: 0.906 7.467 5.772 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 -0.001 -0.000 0.002 -0.001 0.002 0.000 0.000 0.001 + O 0.002 0.002 0.003 -0.004 0.000 -0.005 -0.001 0.000 -0.003 + H -0.003 0.005 -0.005 -0.002 0.004 -0.003 0.002 -0.008 0.006 + H 0.008 -0.025 -0.052 0.017 0.000 0.058 0.006 -0.002 0.030 + C -0.019 -0.010 -0.000 0.035 0.007 -0.042 0.011 0.001 -0.006 + C -0.052 -0.022 0.008 -0.075 0.073 0.045 -0.029 0.041 -0.003 + C 0.037 0.020 0.020 -0.074 0.025 0.059 0.022 -0.005 0.004 + C -0.006 0.035 -0.020 0.033 0.006 -0.060 -0.094 -0.036 0.047 + O -0.000 -0.017 -0.012 0.003 -0.002 0.022 0.003 0.000 -0.066 + H 0.048 -0.024 0.004 -0.107 -0.006 -0.059 -0.002 -0.013 -0.014 + H 0.058 0.005 0.038 0.116 -0.151 0.134 0.018 -0.040 0.029 + H -0.116 0.162 0.121 0.486 -0.466 -0.150 0.174 -0.173 -0.089 + H 0.290 -0.293 -0.197 0.101 -0.076 -0.042 0.032 -0.031 0.007 + H -0.350 0.332 0.230 0.242 -0.205 -0.162 0.116 -0.132 0.063 + H 0.328 -0.320 -0.125 0.281 -0.238 -0.019 -0.158 0.218 0.117 + H -0.173 0.054 -0.060 -0.123 0.113 -0.027 -0.099 -0.257 -0.092 + H 0.386 0.082 0.118 0.131 -0.115 0.087 0.548 0.120 0.200 + H -0.016 -0.006 -0.012 -0.185 -0.132 -0.147 0.408 0.294 0.307 + TransDip -0.030 0.001 -0.005 -0.066 -0.046 -0.035 0.047 0.031 0.052 + + Mode: 31 32 33 + Frequency: 1416.76 1418.92 1430.47 + Force Cnst: 1.3152 1.8653 1.5384 + Red. Mass: 1.1122 1.5725 1.2760 + IR Active: YES YES YES + IR Intens: 40.942 0.186 37.642 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.040 -0.037 -0.016 0.003 -0.001 0.001 0.001 -0.001 -0.000 + O -0.020 -0.013 0.056 -0.003 0.001 -0.001 -0.001 0.000 0.001 + H -0.284 0.734 -0.581 -0.013 0.021 -0.021 -0.005 0.013 -0.010 + H -0.093 0.101 -0.100 0.033 -0.029 0.025 -0.001 0.001 0.000 + C 0.006 0.002 0.005 0.012 -0.003 -0.017 0.001 -0.001 0.007 + C 0.003 -0.001 -0.003 -0.106 0.085 0.017 -0.002 0.001 -0.008 + C -0.002 0.002 0.003 0.121 -0.120 -0.038 0.041 0.005 0.008 + C 0.000 -0.001 0.002 0.007 0.035 0.016 -0.117 0.026 -0.074 + O 0.000 0.000 -0.002 -0.001 0.001 0.013 0.008 -0.020 0.038 + H -0.016 -0.042 -0.022 -0.003 -0.022 -0.026 0.006 -0.001 0.007 + H -0.019 -0.026 0.011 0.096 -0.078 0.092 -0.022 0.014 -0.022 + H 0.010 0.014 0.011 0.366 -0.235 -0.044 -0.027 0.016 -0.011 + H -0.011 0.001 0.024 0.194 -0.234 0.002 0.003 -0.001 -0.017 + H 0.010 -0.002 -0.019 -0.379 0.349 0.080 0.065 -0.008 -0.011 + H -0.008 -0.012 -0.009 -0.352 0.298 0.100 -0.144 0.056 -0.016 + H -0.016 -0.004 -0.005 0.073 -0.005 0.004 0.768 0.096 0.230 + H 0.008 0.003 0.001 -0.342 0.009 -0.115 0.367 -0.058 0.208 + H 0.010 0.007 0.007 -0.059 -0.046 -0.043 -0.229 -0.174 -0.169 + TransDip -0.053 0.139 -0.141 0.002 -0.013 -0.005 -0.179 -0.063 -0.053 + + Mode: 34 35 36 + Frequency: 1455.61 1465.02 1476.97 + Force Cnst: 1.3716 1.3760 1.4165 + Red. Mass: 1.0987 1.0881 1.1021 + IR Active: YES YES YES + IR Intens: 3.800 8.728 3.047 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.009 0.005 -0.003 0.006 0.005 0.000 0.016 0.013 -0.003 + O -0.011 -0.004 -0.004 -0.008 -0.000 -0.008 -0.025 -0.005 -0.017 + H -0.023 0.082 -0.059 -0.006 0.028 -0.020 -0.022 0.115 -0.074 + H 0.101 -0.194 0.295 0.084 -0.157 0.255 0.285 -0.425 0.661 + C 0.051 -0.059 0.013 0.017 -0.025 -0.006 -0.048 0.050 -0.032 + C -0.019 0.011 0.031 -0.028 -0.014 -0.066 0.020 -0.015 0.008 + C 0.009 -0.009 0.002 -0.005 0.014 0.023 0.004 0.002 0.009 + C 0.003 0.003 -0.003 0.001 -0.004 0.000 -0.001 -0.001 0.003 + O 0.000 -0.000 0.000 -0.000 -0.000 -0.003 -0.000 -0.000 -0.001 + H -0.279 0.428 0.229 -0.097 0.238 0.123 0.336 -0.127 -0.065 + H -0.087 0.346 -0.388 -0.058 0.156 -0.198 0.044 -0.195 0.226 + H -0.184 -0.213 -0.203 0.397 0.300 0.328 -0.122 -0.018 -0.047 + H 0.037 0.130 -0.332 -0.083 -0.242 0.510 -0.015 0.070 -0.082 + H -0.040 0.025 0.045 0.033 0.056 -0.159 0.002 0.044 -0.084 + H 0.023 0.011 0.025 -0.080 -0.126 -0.102 -0.071 -0.049 -0.054 + H -0.029 0.004 -0.011 -0.021 0.002 -0.002 -0.002 0.004 0.006 + H -0.002 -0.003 0.001 0.047 0.006 0.015 0.003 0.016 -0.008 + H -0.005 0.001 -0.001 0.018 0.004 0.008 0.007 0.005 0.006 + TransDip -0.001 0.052 -0.035 0.065 0.011 0.068 0.038 -0.019 0.036 + + Mode: 37 38 39 + Frequency: 1490.81 1515.89 3015.92 + Force Cnst: 1.4301 1.4727 5.7147 + Red. Mass: 1.0921 1.0877 1.0664 + IR Active: YES YES YES + IR Intens: 8.565 2.432 42.204 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.004 0.002 -0.001 -0.000 -0.000 0.000 -0.000 0.000 -0.000 + O -0.006 -0.001 -0.003 0.000 -0.000 -0.000 0.000 -0.000 0.000 + H -0.013 0.040 -0.030 0.001 -0.001 0.001 0.000 0.000 -0.000 + H 0.060 -0.090 0.147 -0.003 0.006 -0.004 0.003 0.005 0.001 + C -0.003 0.001 -0.007 0.003 -0.000 -0.001 -0.002 0.001 0.001 + C -0.012 -0.001 -0.019 -0.005 0.007 0.002 -0.026 -0.017 -0.031 + C -0.034 -0.001 -0.075 0.004 -0.004 -0.005 0.005 -0.003 0.024 + C 0.002 0.001 -0.014 -0.005 -0.083 0.006 0.015 -0.042 -0.029 + O 0.002 0.001 0.010 -0.003 -0.008 -0.002 -0.001 -0.001 -0.000 + H 0.038 0.024 0.013 -0.009 0.002 -0.001 -0.002 -0.001 0.006 + H 0.002 -0.006 0.003 0.003 -0.003 0.001 0.009 -0.011 -0.019 + H 0.097 0.079 0.081 0.027 -0.029 -0.010 -0.076 -0.148 0.190 + H -0.022 -0.064 0.131 -0.002 0.004 0.005 0.395 0.355 0.184 + H -0.052 -0.287 0.603 0.019 -0.033 0.012 -0.133 -0.133 -0.055 + H 0.459 0.343 0.345 -0.033 0.045 0.019 0.079 0.168 -0.233 + H 0.066 0.016 0.014 -0.101 0.558 0.400 0.046 0.081 -0.139 + H -0.039 -0.042 -0.002 0.184 0.537 -0.426 -0.213 0.416 0.490 + H -0.062 -0.034 -0.042 0.006 -0.007 0.003 -0.001 0.000 -0.000 + TransDip 0.041 -0.009 0.084 -0.031 0.034 -0.020 0.034 -0.191 -0.076 + + Mode: 40 41 42 + Frequency: 3017.77 3028.60 3066.34 + Force Cnst: 5.7285 5.7720 6.0406 + Red. Mass: 1.0676 1.0681 1.0904 + IR Active: YES YES YES + IR Intens: 12.507 35.740 10.252 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 + O -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 + H -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 + H 0.004 0.006 0.001 0.001 0.001 -0.000 -0.004 -0.004 0.000 + C -0.002 0.001 0.001 0.000 -0.001 -0.000 0.002 -0.006 0.007 + C -0.035 -0.026 -0.037 -0.006 -0.008 0.007 0.036 0.057 -0.048 + C 0.001 0.007 -0.017 0.002 0.024 -0.061 -0.016 -0.014 -0.011 + C -0.013 0.033 0.024 0.008 -0.029 -0.008 0.000 -0.004 0.000 + O 0.001 0.001 0.000 -0.001 -0.001 -0.000 0.000 -0.000 -0.000 + H -0.001 -0.002 0.007 0.003 0.002 -0.008 0.018 0.062 -0.112 + H 0.012 -0.016 -0.024 -0.003 0.005 0.009 -0.022 0.019 0.027 + H -0.081 -0.155 0.194 0.034 0.072 -0.101 -0.238 -0.499 0.691 + H 0.520 0.464 0.243 0.041 0.035 0.022 -0.215 -0.183 -0.119 + H 0.048 0.053 0.017 0.186 0.178 0.069 0.213 0.198 0.094 + H -0.063 -0.141 0.195 -0.216 -0.471 0.660 -0.015 -0.024 0.031 + H -0.033 -0.060 0.103 0.056 0.117 -0.181 0.009 0.016 -0.025 + H 0.173 -0.337 -0.393 -0.127 0.238 0.278 -0.012 0.021 0.026 + H 0.001 0.000 -0.000 -0.007 -0.003 0.003 -0.001 -0.000 0.001 + TransDip -0.018 0.104 -0.042 0.058 -0.055 -0.174 0.005 0.005 -0.102 + + Mode: 43 44 45 + Frequency: 3091.28 3093.10 3103.88 + Force Cnst: 6.1010 6.0120 6.2292 + Red. Mass: 1.0836 1.0665 1.0974 + IR Active: YES YES YES + IR Intens: 8.486 20.064 41.372 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 0.000 + O -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 + H 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 + H 0.004 0.006 -0.001 -0.000 0.008 -0.001 -0.002 -0.000 -0.000 + C -0.011 0.031 -0.010 -0.018 0.050 -0.014 -0.001 0.002 0.001 + C -0.006 -0.010 0.006 0.013 0.014 -0.008 0.007 0.009 -0.006 + C -0.044 -0.047 -0.006 0.024 0.026 0.001 0.029 0.033 -0.008 + C 0.011 0.008 -0.033 -0.007 -0.007 0.024 0.022 0.028 -0.069 + O 0.000 0.000 0.001 -0.000 -0.000 -0.001 -0.000 -0.001 0.001 + H -0.048 -0.188 0.359 -0.072 -0.288 0.553 -0.001 -0.010 0.018 + H 0.162 -0.182 -0.239 0.265 -0.302 -0.395 0.016 -0.020 -0.026 + H 0.032 0.068 -0.096 -0.050 -0.102 0.141 -0.036 -0.067 0.099 + H 0.057 0.053 0.031 -0.087 -0.077 -0.046 -0.049 -0.044 -0.027 + H 0.483 0.458 0.220 -0.252 -0.240 -0.115 -0.277 -0.257 -0.127 + H 0.046 0.109 -0.165 -0.032 -0.069 0.108 -0.062 -0.147 0.210 + H -0.086 -0.199 0.293 0.065 0.148 -0.219 -0.192 -0.457 0.674 + H -0.050 0.098 0.103 0.029 -0.059 -0.062 -0.067 0.132 0.139 + H 0.001 0.001 -0.006 -0.001 -0.001 0.005 -0.003 0.004 -0.014 + TransDip -0.057 -0.003 -0.074 -0.064 0.129 0.002 0.073 0.119 -0.152 + + Mode: 46 47 48 + Frequency: 3177.45 3799.85 3886.41 + Force Cnst: 6.6098 9.0893 9.4877 + Red. Mass: 1.1112 1.0684 1.0661 + IR Active: YES YES YES + IR Intens: 15.235 45.999 24.474 + Raman Active: YES YES YES + X Y Z X Y Z X Y Z + O 0.000 -0.000 0.000 -0.044 0.013 0.044 -0.000 0.000 0.000 + O 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 + H -0.001 -0.001 0.000 0.692 -0.212 -0.687 0.001 -0.000 -0.001 + H 0.003 -0.001 -0.012 0.005 0.008 0.001 -0.000 -0.000 -0.000 + C 0.035 -0.009 -0.090 -0.000 -0.000 -0.000 0.000 -0.000 0.000 + C 0.001 0.003 -0.005 0.000 0.000 0.000 -0.000 0.000 -0.000 + C 0.000 0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 + C -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.001 -0.003 + O 0.000 0.000 0.000 -0.000 -0.000 0.000 0.022 0.033 -0.048 + H -0.074 -0.315 0.563 0.001 0.001 0.000 0.000 0.000 -0.000 + H -0.349 0.420 0.516 0.000 0.001 0.001 -0.000 0.000 0.000 + H -0.015 -0.037 0.050 -0.001 -0.001 0.000 -0.000 -0.000 0.000 + H 0.001 0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 -0.000 + H -0.002 -0.002 -0.001 0.000 -0.000 -0.000 -0.002 0.000 -0.000 + H -0.004 -0.003 0.008 -0.000 -0.000 -0.000 0.003 0.001 -0.002 + H -0.000 -0.002 0.003 -0.000 -0.000 0.000 -0.003 -0.006 0.012 + H -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.003 -0.001 0.001 + H -0.000 0.000 -0.000 0.000 0.000 -0.001 -0.333 -0.521 0.783 + TransDip 0.053 -0.021 -0.111 0.175 0.054 -0.117 -0.109 -0.083 0.080 + + STANDARD THERMODYNAMIC QUANTITIES AT 298.15 K AND 1.00 ATM + + This Molecule has 1 Imaginary Frequencies + Zero point vibrational energy: 93.230 kcal/mol + + Atom 1 Element O Has Mass 15.99491 + Atom 2 Element O Has Mass 15.99491 + Atom 3 Element H Has Mass 1.00783 + Atom 4 Element H Has Mass 1.00783 + Atom 5 Element C Has Mass 12.00000 + Atom 6 Element C Has Mass 12.00000 + Atom 7 Element C Has Mass 12.00000 + Atom 8 Element C Has Mass 12.00000 + Atom 9 Element O Has Mass 15.99491 + Atom 10 Element H Has Mass 1.00783 + Atom 11 Element H Has Mass 1.00783 + Atom 12 Element H Has Mass 1.00783 + Atom 13 Element H Has Mass 1.00783 + Atom 14 Element H Has Mass 1.00783 + Atom 15 Element H Has Mass 1.00783 + Atom 16 Element H Has Mass 1.00783 + Atom 17 Element H Has Mass 1.00783 + Atom 18 Element H Has Mass 1.00783 + Molecular Mass: 107.070860 amu + Principal axes and moments of inertia in amu*Bohr^2: + 1 2 3 + Eigenvalues -- 405.83938 1759.90940 1977.63915 + X 0.99977 0.01581 -0.01455 + Y 0.01583 -0.99987 0.00116 + Z 0.01453 0.00139 0.99989 + Rotational Symmetry Number is 1 + The Molecule is an Asymmetric Top + Translational Enthalpy: 0.889 kcal/mol + Rotational Enthalpy: 0.889 kcal/mol + Vibrational Enthalpy: 97.599 kcal/mol + gas constant (RT): 0.592 kcal/mol + Translational Entropy: 39.922 cal/mol.K + Rotational Entropy: 28.737 cal/mol.K + Vibrational Entropy: 29.519 cal/mol.K + + Total Enthalpy: 99.969 kcal/mol + Total Entropy: 98.178 cal/mol.K + + Quasi-RRHO corrections using alpha = 4, and omega = 100 cm^-1 + QRRHO-Vib. Enthalpy: 96.636 kcal/mol + QRRHO-Vib. Entropy: 26.246 cal/mol.K + QRRHO-Total Enthalpy: 99.006 kcal/mol + QRRHO-Total Entropy: 94.904 cal/mol.K + Total job time: 4685.66s(wall), 33967.15s(cpu) + Tue Feb 13 18:16:21 2024 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + + +Running Job 2 of 2 input.in +qchem input.in_1884132.1 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ 1 +/usr/local/qchem/exe/qcprog.exe_s input.in_1884132.1 /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132/ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 6.1, Q-Chem, Inc., Pleasanton, CA (2022) + + License issued to: SRG Alon Grinberg Dana, Technion + + E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, + N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons, + A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson, + I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu, + S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, + M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, + K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, + H. Burton, A. Carreras, K. Carter-Fenk, Mathew Chow, Romit Chakraborty, + Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser, + V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse, + M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi, + Qingguo Feng, T. Friedhoff, Thomas Froitzheim, B. Ganoe, J. Gayvert, + Qinghui Ge, G. Gidofalvi, M. Gimferrer, M. Goldey, Montgomery Gray, + J. Gomes, C. Gonzalez-Espinoza, S. Gulania, A. Gunina, J. A. Gyamfi, + M. W. D. Hanson-Heine, P. H. P. Harbach, A. W. Hauser, M. F. Herbst, + M. Hernandez Vera, M. Hodecker, Z. C. Holden, S. Houck, Xunkun Huang, + Kerwin Hui, B. C. Huynh, K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, + Hanjie Jiang, Subrata Jana, B. Kaduk, S. Kaehler, R. Kang, + K. Khistyaev, Jaehoon Kim, Yongbin Kim, P. Klunzinger, Z. Koczor-Benda, + Joong Hoon Koh, D. Kosenkov, Saikiran Kotaru, L. Koulias, T. Kowalczyk, + C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, + D. Lefrancois, S. Lehtola, Rain Li, Shaozhi Li, Yi-Pei Li, + Jiashu Liang, M. Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, Xiao Liu, M. Loipersberger, A. Luenser, C. Malbon, + A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, Shan-Ping Mao, + A. V. Marenich, T. Markovich, S. Mason, F. Matz, S. A. Maurer, + P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, + P. Morgante, Mohammad Mostafanejad, J. W. Mullinax, K. J. Oosterbaan, + G. Paran, V. Parravicini, Alexander C. Paul, Suranjan K. Paul, + F. Pavosevic, Zheng Pei, S. Prager, E. I. Proynov, E. Ramos, B. Rana, + A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, + M. Scheurer, M. Schneider, P. E. Schneider, Tim K. Schramm, N. Sergueev, + S. M. Sharada, M. Sharma, Hengyuan Shen, W. Skomorowski, D. W. Small, + C. J. Stein, Alistair J. Sterling, Yingli Su, Yu-Chuan Su, + E. J. Sundstrom, J. Talbot, Zhen Tao, J. Thirman, Hung-Yi Tsai, + T. Tsuchimochi, N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, + J. Wenzel, Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao, + S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang, + Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, + N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai, + Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon, + W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt, + Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall, + C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld, + J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao, + L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom, + A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang, + T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, + S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran, + K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty, + G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande, + L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya, + J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr, + A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil, + C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath, + W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko, + Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan, + L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill, + D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson, + T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee, + J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III, + M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill, + A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte, + V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson, + C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao + + Please cite Q-Chem as follows: + "Software for the frontiers of quantum chemistry: + An overview of developments in the Q-Chem 5 package" + J. Chem. Phys. 155, 084801 (2021) + https://doi.org/10.1063/5.0055522 (open access) + + Q-Chem 6.1.0 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). + http://arma.sourceforge.net/ + + Q-Chem begins on Tue Feb 13 18:16:21 2024 + + Host: +0 + + Scratch files written to /gtmp/calvin.p/qchem/141885.zeus-master/scratch/qchem1884132// + Jul923 |scratch|qcdevops|jenkins|workspace|build_RNUM DZOC + Processing $rem in /usr/local/qchem/config/preferences: + Processing $rem in /home/calvin.p/.qchemrc: + + Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$molecule +read +$end +$rem +JOBTYPE rpath +BASIS def2-tzvp +METHOD wb97xd +RPATH_DIRECTION -1 +RPATH_MAX_CYCLES 20 +RPATH_MAX_STEPSIZE 150 +RPATH_TOL_DISPLACEMENT 5000 +RPATH_PRINT 2 +SCF_GUESS read +$end + + + +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + + Total QAlloc Memory Limit 8000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + + Starting direction for rxn path = -1 + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e-01 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000108 hartrees + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + using 16 threads for integral computing + ------------------------------------------------------- + OpenMP Integral computing Module + Release: version 1.0, May 2013, Q-Chem Inc. Pittsburgh + ------------------------------------------------------- + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5720583804 3.66e-09 + 2 -384.5720583804 2.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 101.15s wall 7.00s + = 0.758688272 + SCF energy in the final basis set = -384.5720583804 + Total energy in the final basis set = -384.5720583804 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053291 + 2 O -0.280871 0.370070 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592281 + 6 C -0.147410 -0.027387 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146567 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9955 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5927 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7549 XXXY 64.8699 XXYY -222.3303 + XYYY 6.9234 YYYY -293.1092 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8593 XYZZ 8.5489 YYZZ -62.0485 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000011 0.0000044 -0.0000034 0.0000007 -0.0000041 -0.0000082 + 2 -0.0000033 -0.0000106 -0.0000034 -0.0000063 -0.0000020 0.0000012 + 3 -0.0000066 -0.0000140 -0.0000128 -0.0000147 -0.0000137 -0.0000024 + 7 8 9 10 11 12 + 1 0.0000079 0.0000022 -0.0000011 -0.0000001 -0.0000092 -0.0000082 + 2 0.0000022 0.0000056 0.0000104 -0.0000075 -0.0000019 0.0000038 + 3 0.0000064 0.0000148 0.0000165 -0.0000136 -0.0000170 -0.0000024 + 13 14 15 16 17 18 + 1 -0.0000081 0.0000085 0.0000057 0.0000016 0.0000092 0.0000012 + 2 0.0000062 -0.0000050 -0.0000040 0.0000075 0.0000009 0.0000063 + 3 0.0000002 0.0000021 0.0000037 0.0000159 0.0000205 0.0000168 + Max gradient component = 2.054E-05 + RMS gradient = 8.573E-06 + Gradient time: CPU 150.63 s wall 9.64 s + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 1 E= -384.572058 |G|= 0.000063 S_lin= 0.0000 S_tot= 0.0000 + ------------------------------------------------------------------------ + IRC -- neg. force constant = -0.228359781287218 + IRC -- max trans/rot const = 6.125861433364770E-005 + First IRC step, with rxn. path sign = -1 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3798045368 -1.1505153343 0.4482698274 + 2 O -2.6301037536 -0.1744396608 -0.5378528525 + 3 H -3.0483581720 -0.9563648508 1.1140219555 + 4 H -1.9328499820 0.6179972293 -0.3259306513 + 5 C -0.9260021231 1.6076872736 0.0130766922 + 6 C 0.2242545917 0.7856265233 0.4802687185 + 7 C 0.8275742508 -0.1058778890 -0.5984398325 + 8 C 2.0480357149 -0.8741655464 -0.1187445086 + 9 O 3.1100223612 -0.0341289865 0.2955005452 + 10 H -0.8273122061 2.1036118255 -0.9489395639 + 11 H -1.4604886255 2.1895924345 0.7567737085 + 12 H -0.0756766420 0.1709334323 1.3342172407 + 13 H 0.9958994352 1.4698393842 0.8585757971 + 14 H 0.0760617721 -0.8206846198 -0.9428392481 + 15 H 1.1029545834 0.5032966040 -1.4678675844 + 16 H 1.7896625613 -1.4749940301 0.7555017014 + 17 H 2.3815699391 -1.5653220783 -0.9017155098 + 18 H 3.4188860783 0.4604643012 -0.4652083919 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.96913421 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6484 shell pairs + There are 35288 function pairs ( 44441 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5656665533 3.09e-04 + 2 -384.5717521929 1.64e-04 + 3 -384.5728273117 1.25e-04 + 4 -384.5736519101 4.37e-05 + 5 -384.5738625265 2.83e-05 + 6 -384.5739579467 6.53e-06 + 7 -384.5739660786 2.36e-06 + 8 -384.5739667933 9.45e-07 + 9 -384.5739668869 3.34e-07 + 10 -384.5739669076 1.82e-07 + 11 -384.5739669121 1.06e-07 + 12 -384.5739669137 3.62e-08 + 13 -384.5739669139 1.35e-08 + 14 -384.5739669139 5.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 672.88s wall 42.00s + = 0.756963712 + SCF energy in the final basis set = -384.5739669139 + Total energy in the final basis set = -384.5739669139 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3040 -19.2958 -19.2482 -10.3270 -10.3094 -10.2905 -10.2823 -1.2259 + -1.1267 -0.9782 -0.9102 -0.8319 -0.7397 -0.6915 -0.6311 -0.5930 + -0.5890 -0.5537 -0.5492 -0.5329 -0.5146 -0.4957 -0.4680 -0.4486 + -0.4330 -0.4112 -0.3983 -0.3741 -0.3630 -0.3090 + -- Virtual -- + 0.1002 0.1082 0.1231 0.1468 0.1491 0.1602 0.1776 0.1936 + 0.1966 0.2024 0.2096 0.2191 0.2452 0.2685 0.2837 0.2970 + 0.3105 0.3150 0.3279 0.3458 0.3819 0.3887 0.4172 0.4336 + 0.4417 0.4547 0.4622 0.4761 0.4769 0.4887 0.4973 0.5013 + 0.5136 0.5185 0.5257 0.5367 0.5451 0.5554 0.5634 0.5828 + 0.5881 0.5982 0.6260 0.6443 0.6527 0.6647 0.6762 0.6936 + 0.7176 0.7406 0.7566 0.7723 0.7889 0.8443 0.8656 0.8941 + 0.8979 0.9140 0.9430 0.9481 0.9661 0.9765 1.0439 1.0569 + 1.0893 1.1052 1.1566 1.1987 1.2160 1.2233 1.2447 1.2634 + 1.2742 1.2864 1.2938 1.3206 1.3699 1.4237 1.4444 1.4749 + 1.5363 1.5543 1.5766 1.6193 1.6351 1.6509 1.6605 1.6675 + 1.6846 1.6921 1.7169 1.7294 1.7394 1.7652 1.8057 1.8255 + 1.8453 1.8471 1.8774 1.8869 1.9219 1.9332 1.9471 1.9655 + 1.9916 2.0082 2.0406 2.0598 2.0699 2.1139 2.1243 2.1534 + 2.1771 2.1828 2.2275 2.2386 2.2826 2.3159 2.3290 2.3394 + 2.3652 2.3792 2.3956 2.4104 2.4149 2.4595 2.4919 2.5076 + 2.5365 2.5427 2.5582 2.5728 2.6080 2.6287 2.6393 2.6577 + 2.6900 2.7009 2.7220 2.7334 2.7448 2.7620 2.7706 2.7790 + 2.7896 2.8143 2.8260 2.8463 2.8757 2.9073 2.9232 2.9463 + 2.9849 3.0021 3.0136 3.0716 3.1088 3.1349 3.1418 3.1631 + 3.1751 3.2140 3.2288 3.2430 3.2701 3.2973 3.3175 3.3379 + 3.3649 3.3786 3.4058 3.4218 3.4469 3.4907 3.5141 3.5264 + 3.5460 3.5938 3.6002 3.6254 3.6587 3.6959 3.7722 3.8057 + 3.8286 3.8362 3.9391 3.9432 3.9642 3.9840 4.0390 4.0670 + 4.1031 4.1467 4.1957 4.2192 4.2299 4.2990 4.3613 4.4435 + 4.5449 4.5828 4.6235 4.6405 4.6729 4.7421 4.7884 4.8221 + 4.8620 4.9006 4.9443 4.9502 4.9605 5.1087 5.1769 5.3485 + 5.3801 5.4354 5.4641 5.5515 5.5609 5.5636 5.8364 5.8742 + 5.9714 6.0053 6.0181 6.2040 6.2990 6.3867 6.3909 6.4399 + 6.4526 6.4576 6.5286 6.5467 6.7769 6.8417 6.8566 6.8738 + 7.0604 7.1307 7.2005 7.2347 7.3361 8.2184 22.3811 22.5099 + 22.5846 22.6177 43.5192 43.8705 43.9164 + + Beta MOs + -- Occupied -- +-19.3034 -19.2884 -19.2481 -10.3270 -10.3000 -10.2907 -10.2822 -1.2169 + -1.1266 -0.9642 -0.9025 -0.8201 -0.7282 -0.6841 -0.6193 -0.5919 + -0.5770 -0.5473 -0.5431 -0.5275 -0.5050 -0.4877 -0.4611 -0.4449 + -0.4278 -0.4087 -0.3772 -0.3650 -0.3617 + -- Virtual -- + -0.0329 0.1011 0.1090 0.1268 0.1488 0.1498 0.1632 0.1809 + 0.1953 0.1974 0.2028 0.2099 0.2204 0.2455 0.2706 0.2865 + 0.3019 0.3113 0.3191 0.3330 0.3556 0.3833 0.3918 0.4189 + 0.4366 0.4430 0.4590 0.4629 0.4765 0.4823 0.4958 0.5015 + 0.5055 0.5182 0.5264 0.5287 0.5380 0.5515 0.5593 0.5659 + 0.5855 0.5920 0.6000 0.6274 0.6460 0.6539 0.6664 0.6787 + 0.6947 0.7183 0.7434 0.7594 0.7795 0.7952 0.8453 0.8729 + 0.8957 0.8999 0.9164 0.9479 0.9529 0.9713 0.9801 1.0455 + 1.0594 1.1001 1.1076 1.1609 1.2011 1.2193 1.2256 1.2515 + 1.2672 1.2784 1.2883 1.2973 1.3254 1.3717 1.4265 1.4486 + 1.4752 1.5376 1.5566 1.5857 1.6237 1.6381 1.6582 1.6633 + 1.6716 1.6882 1.6969 1.7252 1.7368 1.7423 1.7748 1.8082 + 1.8299 1.8486 1.8501 1.8791 1.8916 1.9254 1.9359 1.9510 + 1.9699 1.9935 2.0107 2.0437 2.0650 2.0727 2.1176 2.1293 + 2.1570 2.1808 2.1884 2.2329 2.2424 2.2910 2.3187 2.3317 + 2.3434 2.3693 2.3806 2.4021 2.4153 2.4172 2.4656 2.4944 + 2.5097 2.5387 2.5474 2.5606 2.5762 2.6108 2.6325 2.6413 + 2.6603 2.6969 2.7062 2.7259 2.7388 2.7471 2.7666 2.7727 + 2.7821 2.7951 2.8156 2.8299 2.8516 2.8793 2.9146 2.9345 + 2.9482 2.9899 3.0086 3.0183 3.0790 3.1198 3.1425 3.1539 + 3.1714 3.1852 3.2202 3.2316 3.2507 3.2825 3.3011 3.3241 + 3.3439 3.3704 3.3846 3.4104 3.4280 3.4535 3.4980 3.5194 + 3.5384 3.5534 3.5983 3.6100 3.6312 3.6637 3.7017 3.7805 + 3.8113 3.8321 3.8400 3.9452 3.9597 3.9680 3.9872 4.0448 + 4.0766 4.1083 4.1600 4.2028 4.2233 4.2363 4.3083 4.3671 + 4.4463 4.5535 4.5888 4.6270 4.6427 4.6765 4.7431 4.7925 + 4.8290 4.8660 4.9057 4.9476 4.9538 4.9643 5.1151 5.1848 + 5.3487 5.3892 5.4356 5.4727 5.5597 5.5619 5.5709 5.8365 + 5.8744 5.9763 6.0054 6.0252 6.2097 6.3205 6.3894 6.3994 + 6.4506 6.4615 6.4647 6.5426 6.5469 6.7770 6.8481 6.8683 + 6.8740 7.0606 7.1397 7.2104 7.2348 7.3445 8.2223 22.3939 + 22.5123 22.5846 22.6182 43.5214 43.8706 43.9221 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.325607 0.020917 + 2 O -0.313132 0.230548 + 3 H 0.332343 -0.000537 + 4 H 0.315227 -0.017503 + 5 C -0.398754 0.748359 + 6 C -0.145021 -0.035845 + 7 C -0.265063 0.010740 + 8 C 0.008809 -0.001267 + 9 O -0.475701 0.001381 + 10 H 0.147620 -0.009837 + 11 H 0.156085 -0.011922 + 12 H 0.108868 0.012251 + 13 H 0.122848 0.052827 + 14 H 0.134597 0.000205 + 15 H 0.091573 -0.000584 + 16 H 0.096214 0.000047 + 17 H 0.101231 0.000182 + 18 H 0.307863 0.000038 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1652 Y 1.7005 Z 0.2386 + Tot 1.7251 + Quadrupole Moments (Debye-Ang) + XX -47.8911 XY -0.6496 YY -43.0265 + XZ -11.8021 YZ -1.9040 ZZ -42.3597 + Octopole Moments (Debye-Ang^2) + XXX -20.4474 XXY 4.9565 XYY 0.2342 + YYY -2.0162 XXZ 1.7666 XYZ 2.3952 + YYZ 0.7221 XZZ -6.8977 YZZ -2.7272 + ZZZ 4.1488 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.1237 XXXY 61.8127 XXYY -222.0493 + XYYY 5.8725 YYYY -293.8599 XXXZ -134.6926 + XXYZ -19.7959 XYYZ -4.8327 YYYZ -3.0510 + XXZZ -184.4453 XYZZ 8.2557 YYZZ -61.9422 + XZZZ -13.3201 YZZZ -8.1167 ZZZZ -120.3297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0019792 0.0010605 0.0004838 0.0097717 -0.0091846 -0.0010565 + 2 -0.0024991 -0.0007567 -0.0002240 0.0125271 -0.0096032 -0.0001867 + 3 0.0003778 0.0003679 0.0007931 0.0015662 -0.0029176 -0.0003889 + 7 8 9 10 11 12 + 1 0.0000387 0.0000025 0.0001066 0.0004047 0.0010030 0.0003390 + 2 0.0000359 -0.0000188 -0.0000712 0.0002555 -0.0000005 -0.0001968 + 3 0.0001412 0.0000300 0.0000131 0.0011302 -0.0008185 -0.0000126 + 13 14 15 16 17 18 + 1 -0.0010468 0.0000721 -0.0000240 0.0000309 0.0000336 -0.0000560 + 2 0.0006772 0.0000651 -0.0000361 0.0000097 -0.0000212 0.0000437 + 3 -0.0004269 0.0000048 0.0000893 0.0000160 0.0000071 0.0000277 + Max gradient component = 1.253E-02 + RMS gradient = 2.917E-03 + Gradient time: CPU 153.89 s wall 9.88 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.572058 |G| = 0.000063 G.D1 = -0.000000 + IRC --- Point 2 E = -384.573967 |G| = 0.021435 G.D1 = -0.019114 + IRC --- Angle(G1/G2) = 26.91 Deg. Curvature = -0.1274 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.069799 + IRC --- chosen bisector length : B_len = 0.034899 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3789566950 -1.1465391630 0.4452087104 + 2 O -2.6392386336 -0.1865213626 -0.5383555674 + 3 H -3.0489045823 -0.9560535748 1.1137356684 + 4 H -1.9306565327 0.6191735464 -0.3240819667 + 5 C -0.9211757106 1.6144721784 0.0142805999 + 6 C 0.2256706451 0.7863764485 0.4808621582 + 7 C 0.8275074843 -0.1058224967 -0.5983243989 + 8 C 2.0480288145 -0.8741452672 -0.1188501718 + 9 O 3.1100083911 -0.0341828695 0.2954510589 + 10 H -0.8273054657 2.1035641417 -0.9490962760 + 11 H -1.4606616541 2.1896236902 0.7570923190 + 12 H -0.0758253118 0.1709752579 1.3342487567 + 13 H 0.9967352520 1.4690172576 0.8588644377 + 14 H 0.0760430153 -0.8207975921 -0.9429398151 + 15 H 1.1029427569 0.5033242793 -1.4679328131 + 16 H 1.7896455095 -1.4750077911 0.7554971127 + 17 H 2.3815861779 -1.5653443668 -0.9017560051 + 18 H 3.4188817861 0.4604436957 -0.4652357643 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.91690811 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35281 function pairs ( 44431 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5736552976 6.89e-05 + 2 -384.5738616905 2.04e-05 + 3 -384.5738731014 2.10e-05 + 4 -384.5738867752 4.74e-06 + 5 -384.5738885410 2.65e-06 + 6 -384.5738891149 9.29e-07 + 7 -384.5738893046 3.92e-07 + 8 -384.5738893341 9.10e-08 + 9 -384.5738893357 3.90e-08 + 10 -384.5738893358 1.63e-08 + 11 -384.5738893359 7.50e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.60s wall 33.00s + = 0.757329566 + SCF energy in the final basis set = -384.5738893359 + Total energy in the final basis set = -384.5738893359 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3038 -19.2959 -19.2482 -10.3270 -10.3094 -10.2904 -10.2824 -1.2300 + -1.1267 -0.9733 -0.9101 -0.8319 -0.7396 -0.6915 -0.6306 -0.5930 + -0.5898 -0.5540 -0.5493 -0.5332 -0.5163 -0.4960 -0.4680 -0.4488 + -0.4331 -0.4111 -0.3977 -0.3721 -0.3630 -0.3084 + -- Virtual -- + 0.1010 0.1089 0.1245 0.1487 0.1493 0.1618 0.1786 0.1939 + 0.1966 0.2024 0.2095 0.2190 0.2451 0.2675 0.2837 0.2958 + 0.3104 0.3146 0.3280 0.3463 0.3819 0.3884 0.4172 0.4338 + 0.4417 0.4536 0.4623 0.4748 0.4757 0.4875 0.4975 0.5012 + 0.5136 0.5175 0.5255 0.5368 0.5441 0.5553 0.5635 0.5826 + 0.5888 0.5981 0.6254 0.6443 0.6527 0.6642 0.6759 0.6938 + 0.7178 0.7400 0.7572 0.7712 0.7887 0.8449 0.8652 0.8945 + 0.8978 0.9141 0.9419 0.9480 0.9663 0.9767 1.0439 1.0563 + 1.0899 1.1045 1.1568 1.1987 1.2154 1.2221 1.2454 1.2634 + 1.2739 1.2862 1.2938 1.3200 1.3701 1.4242 1.4442 1.4748 + 1.5361 1.5546 1.5757 1.6188 1.6346 1.6490 1.6605 1.6673 + 1.6830 1.6915 1.7152 1.7301 1.7398 1.7652 1.8051 1.8268 + 1.8448 1.8483 1.8838 1.8892 1.9215 1.9329 1.9466 1.9671 + 1.9916 2.0075 2.0404 2.0591 2.0694 2.1133 2.1265 2.1519 + 2.1773 2.1846 2.2279 2.2378 2.2807 2.3179 2.3310 2.3394 + 2.3639 2.3789 2.3970 2.4109 2.4153 2.4617 2.4903 2.5068 + 2.5365 2.5423 2.5580 2.5727 2.6085 2.6292 2.6406 2.6597 + 2.6894 2.7005 2.7209 2.7312 2.7451 2.7629 2.7711 2.7790 + 2.7912 2.8146 2.8264 2.8471 2.8761 2.9088 2.9239 2.9458 + 2.9843 3.0020 3.0122 3.0711 3.1064 3.1338 3.1417 3.1606 + 3.1755 3.2115 3.2291 3.2434 3.2674 3.2971 3.3171 3.3387 + 3.3640 3.3779 3.4056 3.4197 3.4458 3.4886 3.5128 3.5170 + 3.5466 3.5938 3.5994 3.6237 3.6578 3.6948 3.7691 3.8029 + 3.8261 3.8358 3.9352 3.9388 3.9636 3.9830 4.0383 4.0660 + 4.1043 4.1496 4.1948 4.2228 4.2395 4.2988 4.3605 4.4423 + 4.5498 4.5822 4.6235 4.6403 4.6725 4.7419 4.7902 4.8238 + 4.8574 4.8970 4.9348 4.9492 4.9613 5.1064 5.1640 5.3485 + 5.3791 5.4354 5.4567 5.5579 5.5610 5.5698 5.8364 5.8744 + 5.9872 6.0054 6.0292 6.2018 6.2722 6.3856 6.3906 6.4452 + 6.4583 6.4648 6.5285 6.5467 6.7770 6.8463 6.8598 6.8738 + 7.0605 7.1451 7.2042 7.2348 7.3469 8.2599 22.3832 22.5095 + 22.5848 22.6182 43.5277 43.8705 43.9221 + + Beta MOs + -- Occupied -- +-19.3032 -19.2883 -19.2481 -10.3270 -10.3001 -10.2907 -10.2822 -1.2207 + -1.1266 -0.9589 -0.9025 -0.8202 -0.7283 -0.6842 -0.6190 -0.5920 + -0.5773 -0.5474 -0.5431 -0.5278 -0.5064 -0.4880 -0.4612 -0.4452 + -0.4280 -0.4087 -0.3752 -0.3625 -0.3616 + -- Virtual -- + -0.0341 0.1016 0.1096 0.1281 0.1494 0.1508 0.1651 0.1825 + 0.1955 0.1976 0.2028 0.2099 0.2203 0.2454 0.2701 0.2866 + 0.3008 0.3112 0.3186 0.3330 0.3567 0.3833 0.3916 0.4190 + 0.4368 0.4430 0.4587 0.4630 0.4760 0.4817 0.4943 0.5015 + 0.5049 0.5181 0.5256 0.5270 0.5380 0.5501 0.5586 0.5661 + 0.5851 0.5926 0.5999 0.6269 0.6461 0.6540 0.6658 0.6783 + 0.6949 0.7185 0.7429 0.7602 0.7785 0.7949 0.8459 0.8725 + 0.8960 0.8998 0.9164 0.9468 0.9528 0.9715 0.9801 1.0454 + 1.0587 1.1004 1.1069 1.1612 1.2011 1.2186 1.2246 1.2523 + 1.2669 1.2780 1.2880 1.2971 1.3248 1.3719 1.4270 1.4485 + 1.4752 1.5374 1.5569 1.5847 1.6231 1.6378 1.6574 1.6632 + 1.6715 1.6879 1.6960 1.7244 1.7356 1.7426 1.7743 1.8074 + 1.8314 1.8479 1.8512 1.8851 1.8939 1.9251 1.9354 1.9506 + 1.9713 1.9935 2.0099 2.0437 2.0641 2.0721 2.1171 2.1314 + 2.1556 2.1808 2.1900 2.2331 2.2418 2.2895 2.3204 2.3334 + 2.3436 2.3680 2.3804 2.4035 2.4156 2.4176 2.4677 2.4928 + 2.5091 2.5385 2.5470 2.5603 2.5765 2.6108 2.6332 2.6426 + 2.6620 2.6960 2.7062 2.7251 2.7371 2.7468 2.7671 2.7735 + 2.7823 2.7970 2.8159 2.8302 2.8526 2.8799 2.9161 2.9349 + 2.9479 2.9899 3.0085 3.0161 3.0783 3.1172 3.1429 3.1523 + 3.1697 3.1844 3.2179 3.2318 3.2507 3.2801 3.3007 3.3237 + 3.3445 3.3700 3.3833 3.4101 3.4263 3.4520 3.4966 3.5180 + 3.5293 3.5538 3.5983 3.6094 3.6281 3.6627 3.7008 3.7773 + 3.8094 3.8295 3.8392 3.9445 3.9527 3.9671 3.9857 4.0442 + 4.0747 4.1095 4.1627 4.2018 4.2287 4.2439 4.3078 4.3660 + 4.4449 4.5580 4.5881 4.6268 4.6426 4.6759 4.7429 4.7943 + 4.8307 4.8619 4.9020 4.9404 4.9506 4.9655 5.1128 5.1722 + 5.3487 5.3893 5.4356 5.4657 5.5610 5.5667 5.5771 5.8365 + 5.8745 5.9934 6.0055 6.0364 6.2088 6.2934 6.3893 6.3990 + 6.4569 6.4674 6.4708 6.5428 6.5469 6.7771 6.8535 6.8721 + 6.8742 7.0606 7.1552 7.2136 7.2349 7.3551 8.2640 22.3957 + 22.5118 22.5848 22.6187 43.5301 43.8706 43.9279 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.323459 0.024380 + 2 O -0.311680 0.239898 + 3 H 0.332050 -0.000628 + 4 H 0.309383 -0.020139 + 5 C -0.398134 0.738951 + 6 C -0.144436 -0.035643 + 7 C -0.265517 0.010654 + 8 C 0.008858 -0.001265 + 9 O -0.475656 0.001379 + 10 H 0.148421 -0.010158 + 11 H 0.156784 -0.012055 + 12 H 0.109002 0.012214 + 13 H 0.122767 0.052485 + 14 H 0.134677 0.000233 + 15 H 0.091664 -0.000577 + 16 H 0.096132 0.000050 + 17 H 0.101285 0.000185 + 18 H 0.307858 0.000037 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1629 Y 1.6911 Z 0.2411 + Tot 1.7160 + Quadrupole Moments (Debye-Ang) + XX -47.8850 XY -0.6359 YY -43.0342 + XZ -11.8122 YZ -1.9013 ZZ -42.3583 + Octopole Moments (Debye-Ang^2) + XXX -20.4206 XXY 4.9291 XYY 0.2267 + YYY -2.0633 XXZ 1.7958 XYZ 2.3816 + YYZ 0.7226 XZZ -6.8777 YZZ -2.7066 + ZZZ 4.1667 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1103.2767 XXXY 61.5167 XXYY -222.2158 + XYYY 5.5377 YYYY -294.5663 XXXZ -134.9589 + XXYZ -19.8290 XYYZ -4.8813 YYYZ -3.2530 + XXZZ -184.6785 XYZZ 8.0640 YYZZ -62.0206 + XZZZ -13.5061 YZZZ -8.3646 ZZZZ -120.2590 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0004660 -0.0038873 -0.0011859 0.0123300 -0.0059600 -0.0004613 + 2 0.0021321 -0.0103204 0.0006292 0.0140060 -0.0039944 -0.0002387 + 3 -0.0054817 0.0025776 0.0018087 0.0034218 -0.0023429 -0.0001366 + 7 8 9 10 11 12 + 1 0.0000280 0.0000102 0.0000898 -0.0000650 0.0010608 0.0003789 + 2 -0.0001605 0.0000316 -0.0000688 -0.0008616 -0.0010487 -0.0004883 + 3 0.0002581 -0.0000648 0.0000318 0.0020496 -0.0014619 0.0001604 + 13 14 15 16 17 18 + 1 -0.0019657 0.0000990 -0.0000103 0.0000150 0.0000473 -0.0000575 + 2 0.0004177 -0.0000607 0.0000210 -0.0000154 -0.0000214 0.0000412 + 3 -0.0008636 -0.0001005 0.0000345 0.0000644 0.0000197 0.0000252 + Max gradient component = 1.401E-02 + RMS gradient = 3.333E-03 + Gradient time: CPU 143.39 s wall 9.13 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.573967 G.B = -0.004987 + IRC --- bisector search: b = 0.034899 E = -384.573889 G.B = 0.009265 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.206981891970768E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3795113143 -1.1491401922 0.4472111530 + 2 O -2.6332630134 -0.1786180665 -0.5380267143 + 3 H -3.0485471457 -0.9562571973 1.1139229443 + 4 H -1.9320913868 0.6184040537 -0.3252912915 + 5 C -0.9243329287 1.6100338044 0.0134930586 + 6 C 0.2247443278 0.7858858818 0.4804739571 + 7 C 0.8275511599 -0.1058587318 -0.5983999103 + 8 C 2.0480333284 -0.8741585329 -0.1187810518 + 9 O 3.1100175297 -0.0341476218 0.2954834306 + 10 H -0.8273098750 2.1035953343 -0.9489937621 + 11 H -1.4605484667 2.1896032441 0.7568838986 + 12 H -0.0757280588 0.1709478975 1.3342281404 + 13 H 0.9961884989 1.4695550552 0.8586756222 + 14 H 0.0760552852 -0.8207236908 -0.9428740288 + 15 H 1.1029504933 0.5033061754 -1.4678901435 + 16 H 1.7896566640 -1.4749987893 0.7555001144 + 17 H 2.3815755552 -1.5653297867 -0.9017295149 + 18 H 3.4188845938 0.4604571749 -0.4652178585 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.95070380 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6484 shell pairs + There are 35288 function pairs ( 44441 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5738962089 4.50e-05 + 2 -384.5739847630 1.32e-05 + 3 -384.5739897398 1.36e-05 + 4 -384.5739954545 3.13e-06 + 5 -384.5739962170 1.72e-06 + 6 -384.5739964572 5.99e-07 + 7 -384.5739965332 2.48e-07 + 8 -384.5739965447 5.88e-08 + 9 -384.5739965453 2.46e-08 + 10 -384.5739965454 1.00e-08 + 11 -384.5739965454 4.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 487.79s wall 30.00s + = 0.757084020 + SCF energy in the final basis set = -384.5739965454 + Total energy in the final basis set = -384.5739965454 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3039 -19.2958 -19.2482 -10.3270 -10.3094 -10.2904 -10.2823 -1.2273 + -1.1267 -0.9764 -0.9102 -0.8319 -0.7397 -0.6915 -0.6309 -0.5930 + -0.5893 -0.5538 -0.5492 -0.5330 -0.5152 -0.4958 -0.4680 -0.4487 + -0.4331 -0.4112 -0.3981 -0.3734 -0.3630 -0.3088 + -- Virtual -- + 0.1005 0.1085 0.1236 0.1476 0.1491 0.1607 0.1779 0.1937 + 0.1966 0.2024 0.2095 0.2191 0.2452 0.2682 0.2837 0.2966 + 0.3105 0.3148 0.3279 0.3460 0.3819 0.3886 0.4172 0.4337 + 0.4417 0.4544 0.4623 0.4759 0.4762 0.4882 0.4973 0.5012 + 0.5136 0.5181 0.5256 0.5367 0.5447 0.5553 0.5634 0.5827 + 0.5884 0.5982 0.6258 0.6443 0.6527 0.6646 0.6761 0.6937 + 0.7177 0.7404 0.7568 0.7719 0.7888 0.8445 0.8655 0.8942 + 0.8979 0.9140 0.9426 0.9480 0.9662 0.9766 1.0439 1.0567 + 1.0895 1.1050 1.1566 1.1987 1.2158 1.2229 1.2449 1.2634 + 1.2741 1.2863 1.2938 1.3204 1.3700 1.4239 1.4443 1.4749 + 1.5362 1.5544 1.5763 1.6191 1.6349 1.6503 1.6605 1.6674 + 1.6841 1.6919 1.7163 1.7296 1.7395 1.7652 1.8055 1.8260 + 1.8451 1.8475 1.8797 1.8876 1.9217 1.9331 1.9469 1.9660 + 1.9916 2.0080 2.0405 2.0595 2.0697 2.1138 2.1250 2.1529 + 2.1772 2.1834 2.2277 2.2383 2.2820 2.3167 2.3296 2.3393 + 2.3648 2.3791 2.3961 2.4106 2.4151 2.4603 2.4913 2.5073 + 2.5365 2.5426 2.5582 2.5727 2.6082 2.6288 2.6398 2.6584 + 2.6898 2.7008 2.7216 2.7327 2.7448 2.7623 2.7708 2.7790 + 2.7901 2.8144 2.8261 2.8465 2.8758 2.9078 2.9234 2.9461 + 2.9847 3.0020 3.0130 3.0714 3.1079 3.1345 3.1417 3.1623 + 3.1753 3.2131 3.2289 3.2432 3.2692 3.2972 3.3173 3.3382 + 3.3646 3.3783 3.4058 3.4211 3.4465 3.4901 3.5136 3.5233 + 3.5462 3.5938 3.5999 3.6247 3.6584 3.6955 3.7711 3.8047 + 3.8277 3.8360 3.9390 3.9403 3.9640 3.9836 4.0388 4.0666 + 4.1035 4.1477 4.1954 4.2223 4.2314 4.2989 4.3610 4.4430 + 4.5466 4.5826 4.6235 4.6404 4.6728 4.7421 4.7890 4.8227 + 4.8603 4.8993 4.9415 4.9495 4.9607 5.1080 5.1724 5.3485 + 5.3800 5.4354 5.4616 5.5537 5.5609 5.5655 5.8364 5.8743 + 5.9775 6.0053 6.0220 6.2032 6.2894 6.3863 6.3908 6.4417 + 6.4544 6.4600 6.5286 6.5467 6.7769 6.8434 6.8577 6.8738 + 7.0605 7.1360 7.2014 7.2348 7.3397 8.2327 22.3818 22.5098 + 22.5847 22.6179 43.5221 43.8705 43.9184 + + Beta MOs + -- Occupied -- +-19.3033 -19.2884 -19.2481 -10.3270 -10.3000 -10.2907 -10.2822 -1.2182 + -1.1266 -0.9623 -0.9025 -0.8201 -0.7282 -0.6842 -0.6192 -0.5919 + -0.5771 -0.5473 -0.5431 -0.5276 -0.5055 -0.4878 -0.4612 -0.4450 + -0.4279 -0.4087 -0.3765 -0.3641 -0.3617 + -- Virtual -- + -0.0334 0.1013 0.1093 0.1273 0.1492 0.1500 0.1638 0.1814 + 0.1954 0.1974 0.2028 0.2099 0.2204 0.2454 0.2705 0.2866 + 0.3015 0.3113 0.3189 0.3330 0.3560 0.3833 0.3917 0.4189 + 0.4366 0.4430 0.4589 0.4630 0.4763 0.4822 0.4953 0.5015 + 0.5053 0.5182 0.5262 0.5280 0.5380 0.5510 0.5590 0.5660 + 0.5853 0.5922 0.6000 0.6272 0.6460 0.6539 0.6662 0.6786 + 0.6948 0.7184 0.7432 0.7597 0.7792 0.7951 0.8455 0.8728 + 0.8958 0.8999 0.9164 0.9475 0.9529 0.9713 0.9801 1.0454 + 1.0591 1.1002 1.1074 1.1610 1.2011 1.2191 1.2253 1.2518 + 1.2671 1.2783 1.2882 1.2972 1.3251 1.3718 1.4267 1.4486 + 1.4752 1.5375 1.5567 1.5853 1.6235 1.6380 1.6579 1.6633 + 1.6716 1.6881 1.6966 1.7250 1.7363 1.7424 1.7746 1.8080 + 1.8304 1.8484 1.8504 1.8813 1.8923 1.9253 1.9357 1.9508 + 1.9703 1.9935 2.0104 2.0437 2.0647 2.0725 2.1174 2.1300 + 2.1565 2.1808 2.1890 2.2330 2.2422 2.2905 2.3193 2.3322 + 2.3435 2.3689 2.3805 2.4026 2.4154 2.4173 2.4664 2.4939 + 2.5095 2.5386 2.5473 2.5605 2.5763 2.6109 2.6327 2.6418 + 2.6609 2.6966 2.7062 2.7256 2.7383 2.7469 2.7668 2.7730 + 2.7822 2.7958 2.8157 2.8299 2.8519 2.8795 2.9151 2.9346 + 2.9481 2.9900 3.0086 3.0175 3.0787 3.1189 3.1426 3.1534 + 3.1709 3.1849 3.2194 3.2317 3.2507 3.2816 3.3009 3.3239 + 3.3441 3.3702 3.3841 3.4103 3.4274 3.4530 3.4976 3.5189 + 3.5354 3.5535 3.5983 3.6098 3.6300 3.6634 3.7014 3.7794 + 3.8107 3.8312 3.8397 3.9450 3.9572 3.9676 3.9866 4.0446 + 4.0759 4.1087 4.1610 4.2026 4.2271 4.2370 4.3081 4.3667 + 4.4458 4.5551 4.5886 4.6269 4.6427 4.6763 4.7430 4.7931 + 4.8295 4.8646 4.9044 4.9461 4.9518 4.9646 5.1144 5.1804 + 5.3487 5.3895 5.4356 5.4703 5.5606 5.5630 5.5726 5.8365 + 5.8744 5.9828 6.0054 6.0292 6.2093 6.3110 6.3893 6.3993 + 6.4527 6.4634 6.4666 6.5427 6.5469 6.7771 6.8500 6.8697 + 6.8741 7.0606 7.1453 7.2113 7.2348 7.3480 8.2367 22.3945 + 22.5122 22.5847 22.6184 43.5244 43.8706 43.9242 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.324907 0.022071 + 2 O -0.312649 0.233726 + 3 H 0.332241 -0.000567 + 4 H 0.313222 -0.018370 + 5 C -0.398505 0.745148 + 6 C -0.144823 -0.035775 + 7 C -0.265220 0.010712 + 8 C 0.008823 -0.001266 + 9 O -0.475686 0.001380 + 10 H 0.147899 -0.009948 + 11 H 0.156329 -0.011967 + 12 H 0.108920 0.012240 + 13 H 0.122823 0.052715 + 14 H 0.134630 0.000215 + 15 H 0.091604 -0.000582 + 16 H 0.096188 0.000048 + 17 H 0.101251 0.000183 + 18 H 0.307862 0.000038 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1648 Y 1.6978 Z 0.2394 + Tot 1.7225 + Quadrupole Moments (Debye-Ang) + XX -47.8900 XY -0.6459 YY -43.0289 + XZ -11.8054 YZ -1.9030 ZZ -42.3591 + Octopole Moments (Debye-Ang^2) + XXX -20.4339 XXY 4.9495 XYY 0.2321 + YYY -2.0303 XXZ 1.7764 XYZ 2.3905 + YYZ 0.7221 XZZ -6.8906 YZZ -2.7197 + ZZZ 4.1550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.5340 XXXY 61.7042 XXYY -222.1079 + XYYY 5.7533 YYYY -294.0999 XXXZ -134.7842 + XXYZ -19.8070 XYYZ -4.8490 YYYZ -3.1205 + XXZZ -184.5263 XYZZ 8.1888 YYZZ -61.9684 + XZZZ -13.3845 YZZZ -8.2024 ZZZZ -120.3046 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0014416 -0.0007472 -0.0000952 0.0107352 -0.0080674 -0.0008498 + 2 -0.0009155 -0.0041432 0.0000738 0.0131289 -0.0076582 -0.0002033 + 3 -0.0016272 0.0010771 0.0011502 0.0022336 -0.0027170 -0.0003015 + 7 8 9 10 11 12 + 1 0.0000351 0.0000052 0.0001009 0.0002419 0.0010241 0.0003532 + 2 -0.0000316 -0.0000012 -0.0000706 -0.0001317 -0.0003641 -0.0002976 + 3 0.0001822 -0.0000029 0.0000195 0.0014487 -0.0010423 0.0000474 + 13 14 15 16 17 18 + 1 -0.0013637 0.0000814 -0.0000194 0.0000254 0.0000384 -0.0000567 + 2 0.0005868 0.0000214 -0.0000164 0.0000010 -0.0000214 0.0000429 + 3 -0.0005775 -0.0000318 0.0000704 0.0000328 0.0000114 0.0000269 + Max gradient component = 1.313E-02 + RMS gradient = 2.911E-03 + Gradient time: CPU 147.21 s wall 9.35 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 2 E= -384.573997 |G|= 0.021392 S_lin= 0.1477 S_tot= 0.1477 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3741620866 -1.1457431851 0.4532490095 + 2 O -2.6304904918 -0.1632446911 -0.5420232174 + 3 H -3.0481940848 -0.9565309091 1.1096551800 + 4 H -1.9719249546 0.5696886708 -0.3335790360 + 5 C -0.8943985740 1.6384498696 0.0235747341 + 6 C 0.2278975298 0.7866401070 0.4815926054 + 7 C 0.8274210391 -0.1057413472 -0.5990761027 + 8 C 2.0480138580 -0.8741542114 -0.1187703565 + 9 O 3.1096430068 -0.0338856232 0.2954109447 + 10 H -0.8282074117 2.1040841322 -0.9543693932 + 11 H -1.4643482848 2.1909542850 0.7607514280 + 12 H -0.0770386090 0.1720522255 1.3340521625 + 13 H 1.0012484177 1.4673777972 0.8608184350 + 14 H 0.0757533213 -0.8208032777 -0.9427559768 + 15 H 1.1030224109 0.5033669790 -1.4681512602 + 16 H 1.7895622605 -1.4750024732 0.7553783050 + 17 H 2.3814329777 -1.5652504548 -0.9017718253 + 18 H 3.4190949222 0.4602981183 -0.4653175927 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.80102948 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35270 function pairs ( 44420 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5710376089 2.87e-04 + 2 -384.5754909405 1.38e-04 + 3 -384.5760982813 1.11e-04 + 4 -384.5765915121 3.19e-05 + 5 -384.5766766263 1.82e-05 + 6 -384.5767134381 4.57e-06 + 7 -384.5767166274 1.45e-06 + 8 -384.5767168952 6.20e-07 + 9 -384.5767169355 2.75e-07 + 10 -384.5767169492 1.50e-07 + 11 -384.5767169523 8.37e-08 + 12 -384.5767169532 2.50e-08 + 13 -384.5767169532 8.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 631.39s wall 40.00s + = 0.755532244 + SCF energy in the final basis set = -384.5767169532 + Total energy in the final basis set = -384.5767169532 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3015 -19.2914 -19.2485 -10.3274 -10.3085 -10.2908 -10.2831 -1.2232 + -1.1271 -0.9868 -0.9113 -0.8322 -0.7389 -0.6916 -0.6323 -0.5937 + -0.5872 -0.5553 -0.5499 -0.5340 -0.5117 -0.4970 -0.4695 -0.4499 + -0.4337 -0.4108 -0.3947 -0.3749 -0.3637 -0.3055 + -- Virtual -- + 0.0996 0.1074 0.1216 0.1448 0.1488 0.1599 0.1763 0.1931 + 0.1960 0.2017 0.2092 0.2194 0.2447 0.2678 0.2848 0.3000 + 0.3108 0.3137 0.3275 0.3436 0.3825 0.3881 0.4195 0.4354 + 0.4417 0.4542 0.4636 0.4770 0.4774 0.4873 0.4975 0.5004 + 0.5121 0.5178 0.5262 0.5363 0.5461 0.5573 0.5655 0.5847 + 0.5891 0.5976 0.6242 0.6432 0.6529 0.6677 0.6771 0.6946 + 0.7169 0.7410 0.7617 0.7721 0.7872 0.8471 0.8615 0.8941 + 0.8969 0.9151 0.9389 0.9483 0.9656 0.9777 1.0417 1.0545 + 1.0958 1.1024 1.1562 1.1953 1.2120 1.2202 1.2454 1.2661 + 1.2760 1.2853 1.2937 1.3184 1.3715 1.4249 1.4438 1.4747 + 1.5348 1.5560 1.5732 1.6176 1.6327 1.6448 1.6609 1.6670 + 1.6821 1.6922 1.7092 1.7280 1.7422 1.7692 1.8047 1.8222 + 1.8457 1.8537 1.8708 1.8820 1.9253 1.9326 1.9443 1.9683 + 1.9929 2.0064 2.0391 2.0619 2.0712 2.1064 2.1216 2.1503 + 2.1742 2.1769 2.2203 2.2359 2.2727 2.3069 2.3272 2.3432 + 2.3579 2.3745 2.3898 2.4110 2.4215 2.4424 2.4849 2.5057 + 2.5340 2.5377 2.5521 2.5709 2.5959 2.6239 2.6360 2.6484 + 2.6895 2.7030 2.7245 2.7280 2.7468 2.7639 2.7754 2.7767 + 2.7862 2.8173 2.8302 2.8497 2.8751 2.9103 2.9288 2.9447 + 2.9823 2.9928 3.0157 3.0727 3.0961 3.1318 3.1429 3.1544 + 3.1774 3.2137 3.2267 3.2443 3.2527 3.2949 3.3188 3.3453 + 3.3592 3.3733 3.4047 3.4089 3.4436 3.4823 3.5068 3.5256 + 3.5467 3.5910 3.6056 3.6288 3.6533 3.6967 3.7601 3.8020 + 3.8305 3.8393 3.9309 3.9432 3.9626 3.9831 4.0354 4.0697 + 4.1071 4.1599 4.1921 4.2051 4.2192 4.2932 4.3573 4.4396 + 4.5594 4.5818 4.6284 4.6460 4.6727 4.7418 4.8002 4.8305 + 4.8658 4.9097 4.9469 4.9552 4.9644 5.1005 5.2052 5.3482 + 5.3915 5.4351 5.4908 5.5598 5.5628 5.5682 5.8364 5.8743 + 5.9513 5.9984 6.0054 6.2149 6.3693 6.3893 6.3989 6.4450 + 6.4538 6.4612 6.5364 6.5464 6.7769 6.8409 6.8688 6.8738 + 7.0603 7.1180 7.2182 7.2346 7.3462 8.1745 22.3804 22.5094 + 22.5854 22.6256 43.5142 43.8705 43.9080 + + Beta MOs + -- Occupied -- +-19.3013 -19.2866 -19.2484 -10.3275 -10.2982 -10.2912 -10.2830 -1.2172 + -1.1270 -0.9776 -0.9030 -0.8194 -0.7266 -0.6831 -0.6227 -0.5925 + -0.5778 -0.5498 -0.5447 -0.5284 -0.5056 -0.4896 -0.4620 -0.4461 + -0.4287 -0.4090 -0.3816 -0.3686 -0.3623 + -- Virtual -- + -0.0206 0.1003 0.1081 0.1253 0.1468 0.1493 0.1622 0.1794 + 0.1947 0.1966 0.2020 0.2095 0.2208 0.2449 0.2697 0.2874 + 0.3035 0.3118 0.3181 0.3347 0.3546 0.3838 0.3914 0.4216 + 0.4384 0.4432 0.4584 0.4643 0.4772 0.4825 0.4951 0.5019 + 0.5039 0.5177 0.5245 0.5290 0.5375 0.5523 0.5600 0.5683 + 0.5881 0.5925 0.5996 0.6253 0.6452 0.6541 0.6692 0.6796 + 0.6959 0.7177 0.7433 0.7642 0.7813 0.7946 0.8479 0.8694 + 0.8962 0.8977 0.9176 0.9436 0.9527 0.9708 0.9824 1.0434 + 1.0569 1.1049 1.1078 1.1615 1.1978 1.2148 1.2225 1.2521 + 1.2697 1.2809 1.2873 1.2966 1.3228 1.3736 1.4278 1.4470 + 1.4751 1.5365 1.5584 1.5835 1.6224 1.6372 1.6564 1.6638 + 1.6731 1.6876 1.6978 1.7205 1.7296 1.7452 1.7758 1.8065 + 1.8257 1.8481 1.8581 1.8727 1.8858 1.9281 1.9360 1.9488 + 1.9722 1.9945 2.0093 2.0427 2.0651 2.0750 2.1098 2.1265 + 2.1552 2.1767 2.1844 2.2245 2.2385 2.2815 2.3102 2.3292 + 2.3475 2.3625 2.3758 2.3944 2.4142 2.4262 2.4496 2.4874 + 2.5081 2.5369 2.5420 2.5546 2.5734 2.5993 2.6275 2.6376 + 2.6530 2.6978 2.7067 2.7278 2.7341 2.7484 2.7665 2.7790 + 2.7806 2.7922 2.8181 2.8343 2.8556 2.8811 2.9177 2.9389 + 2.9483 2.9879 3.0005 3.0214 3.0790 3.1069 3.1415 3.1513 + 3.1683 3.1851 3.2191 3.2308 3.2515 3.2693 3.2996 3.3250 + 3.3525 3.3666 3.3785 3.4098 3.4190 3.4493 3.4927 3.5119 + 3.5393 3.5555 3.5967 3.6152 3.6335 3.6595 3.7031 3.7679 + 3.8095 3.8334 3.8427 3.9424 3.9579 3.9661 3.9871 4.0417 + 4.0764 4.1136 4.1721 4.2029 4.2081 4.2257 4.3026 4.3631 + 4.4422 4.5675 4.5887 4.6315 4.6493 4.6766 4.7429 4.8055 + 4.8383 4.8683 4.9130 4.9482 4.9575 4.9674 5.1073 5.2103 + 5.3484 5.3958 5.4352 5.4954 5.5607 5.5685 5.5743 5.8365 + 5.8744 5.9541 6.0024 6.0057 6.2176 6.3803 6.3901 6.4049 + 6.4477 6.4616 6.4722 6.5451 6.5467 6.7770 6.8435 6.8733 + 6.8772 7.0604 7.1233 7.2236 7.2347 7.3530 8.1769 22.3944 + 22.5118 22.5854 22.6264 43.5155 43.8706 43.9117 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333552 0.008286 + 2 O -0.320934 0.137590 + 3 H 0.332027 -0.000170 + 4 H 0.325320 -0.005921 + 5 C -0.417686 0.846661 + 6 C -0.139601 -0.043516 + 7 C -0.266787 0.013071 + 8 C 0.008211 -0.001434 + 9 O -0.475392 0.001540 + 10 H 0.155719 -0.013866 + 11 H 0.162429 -0.015612 + 12 H 0.112598 0.014555 + 13 H 0.123448 0.058951 + 14 H 0.135084 0.000198 + 15 H 0.093006 -0.000663 + 16 H 0.096406 0.000040 + 17 H 0.101756 0.000241 + 18 H 0.307948 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2079 Y 1.7201 Z 0.2242 + Tot 1.7470 + Quadrupole Moments (Debye-Ang) + XX -48.0006 XY -0.8264 YY -43.1408 + XZ -11.8208 YZ -1.9257 ZZ -42.3566 + Octopole Moments (Debye-Ang^2) + XXX -20.2297 XXY 5.1511 XYY 0.0113 + YYY -3.1297 XXZ 1.8690 XYZ 2.4284 + YYZ 0.6236 XZZ -6.9520 YZZ -2.8582 + ZZZ 3.9336 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1102.0286 XXXY 60.8837 XXYY -221.8197 + XYYY 5.8210 YYYY -298.1175 XXXZ -135.4541 + XXYZ -19.8933 XYYZ -4.7916 YYYZ -3.3905 + XXZZ -184.6071 XYZZ 8.0719 YYZZ -62.3364 + XZZZ -13.2975 YZZZ -8.4064 ZZZZ -120.6777 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0041140 0.0116671 0.0030888 0.0019217 -0.0082180 -0.0025193 + 2 -0.0033378 0.0127301 -0.0008605 0.0036644 -0.0111201 -0.0008262 + 3 0.0041063 0.0018224 -0.0011063 -0.0006656 -0.0022374 -0.0009473 + 7 8 9 10 11 12 + 1 0.0000447 0.0000508 0.0000887 -0.0000692 0.0005866 0.0005636 + 2 -0.0001529 -0.0000932 -0.0000109 -0.0002360 -0.0005771 -0.0006776 + 3 -0.0000701 0.0001404 0.0000255 0.0010187 -0.0010851 0.0001740 + 13 14 15 16 17 18 + 1 -0.0031898 0.0001181 -0.0000387 0.0000510 0.0000253 -0.0000574 + 2 0.0015685 -0.0000528 -0.0000667 0.0000037 -0.0000042 0.0000493 + 3 -0.0013526 -0.0000709 0.0002007 -0.0000032 0.0000104 0.0000399 + Max gradient component = 1.273E-02 + RMS gradient = 3.328E-03 + Gradient time: CPU 153.25 s wall 9.82 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.573997 |G| = 0.021392 G.D1 = -0.021392 + IRC --- Point 2 E = -384.576717 |G| = 0.024454 G.D1 = -0.008344 + IRC --- Angle(G1/G2) = 70.05 Deg. Curvature = 0.0870 + IRC --- Minimum along SD direction = 0.245919 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.172179 + IRC --- chosen bisector length : B_len = 0.086090 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3701596721 -1.1420245206 0.4435656112 + 2 O -2.6508123147 -0.1915920916 -0.5429826387 + 3 H -3.0533837261 -0.9549975410 1.1135846010 + 4 H -1.9551271017 0.5880991256 -0.3283549672 + 5 C -0.8960280478 1.6422896469 0.0221651093 + 6 C 0.2304096969 0.7876039417 0.4825707987 + 7 C 0.8274135884 -0.1055519459 -0.5986242989 + 8 C 2.0479410665 -0.8740051381 -0.1190035567 + 9 O 3.1096863254 -0.0339989773 0.2954057288 + 10 H -0.8276463733 2.1042228255 -0.9533349218 + 11 H -1.4634003986 2.1912154011 0.7605787080 + 12 H -0.0772980104 0.1725997240 1.3338576989 + 13 H 1.0038954373 1.4659208172 0.8619422592 + 14 H 0.0757125590 -0.8206777615 -0.9426999654 + 15 H 1.1030493056 0.5034448200 -1.4683464398 + 16 H 1.7895267258 -1.4750067009 0.7554444102 + 17 H 2.3814631980 -1.5652833117 -0.9017675985 + 18 H 3.4190829884 0.4602976986 -0.4653324948 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.60570265 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6480 shell pairs + There are 35264 function pairs ( 44413 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5735673615 2.07e-04 + 2 -384.5753390583 8.07e-05 + 3 -384.5754897237 6.99e-05 + 4 -384.5756511768 1.77e-05 + 5 -384.5756731594 9.97e-06 + 6 -384.5756831346 3.30e-06 + 7 -384.5756854514 1.05e-06 + 8 -384.5756856424 2.99e-07 + 9 -384.5756856513 1.44e-07 + 10 -384.5756856532 5.52e-08 + 11 -384.5756856536 3.25e-08 + 12 -384.5756856538 1.60e-08 + 13 -384.5756856538 4.03e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 602.63s wall 38.00s + = 0.756507539 + SCF energy in the final basis set = -384.5756856538 + Total energy in the final basis set = -384.5756856538 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3013 -19.2922 -19.2486 -10.3275 -10.3102 -10.2913 -10.2832 -1.2283 + -1.1272 -0.9706 -0.9110 -0.8324 -0.7396 -0.6919 -0.6278 -0.5938 + -0.5885 -0.5552 -0.5500 -0.5345 -0.5143 -0.4973 -0.4692 -0.4504 + -0.4339 -0.4109 -0.3935 -0.3694 -0.3636 -0.3057 + -- Virtual -- + 0.1009 0.1087 0.1245 0.1484 0.1496 0.1620 0.1782 0.1935 + 0.1958 0.2017 0.2091 0.2191 0.2443 0.2655 0.2835 0.2961 + 0.3099 0.3133 0.3273 0.3447 0.3821 0.3876 0.4183 0.4349 + 0.4413 0.4518 0.4627 0.4719 0.4746 0.4853 0.4975 0.5003 + 0.5121 0.5158 0.5252 0.5364 0.5425 0.5557 0.5645 0.5828 + 0.5898 0.5977 0.6232 0.6437 0.6527 0.6655 0.6757 0.6947 + 0.7176 0.7395 0.7609 0.7696 0.7866 0.8476 0.8613 0.8947 + 0.8967 0.9144 0.9379 0.9480 0.9661 0.9773 1.0421 1.0537 + 1.0937 1.1017 1.1561 1.1961 1.2114 1.2188 1.2450 1.2637 + 1.2745 1.2841 1.2930 1.3179 1.3707 1.4242 1.4421 1.4743 + 1.5345 1.5557 1.5719 1.6167 1.6309 1.6417 1.6604 1.6658 + 1.6795 1.6919 1.7103 1.7321 1.7417 1.7697 1.8036 1.8261 + 1.8446 1.8524 1.8835 1.8877 1.9236 1.9324 1.9431 1.9712 + 1.9923 2.0047 2.0389 2.0593 2.0698 2.1087 2.1266 2.1475 + 2.1751 2.1846 2.2232 2.2324 2.2710 2.3151 2.3292 2.3421 + 2.3566 2.3736 2.3968 2.4119 2.4188 2.4516 2.4831 2.5033 + 2.5350 2.5386 2.5524 2.5722 2.5997 2.6283 2.6371 2.6513 + 2.6853 2.6987 2.7186 2.7236 2.7463 2.7641 2.7744 2.7774 + 2.7871 2.8167 2.8282 2.8486 2.8745 2.9092 2.9275 2.9428 + 2.9780 2.9946 3.0122 3.0714 3.0949 3.1299 3.1420 3.1503 + 3.1768 3.2078 3.2277 3.2440 3.2524 3.2948 3.3175 3.3432 + 3.3586 3.3735 3.4040 3.4074 3.4423 3.4749 3.5033 3.5076 + 3.5463 3.5911 3.6021 3.6259 3.6524 3.6929 3.7568 3.7938 + 3.8179 3.8364 3.9183 3.9391 3.9611 3.9808 4.0332 4.0666 + 4.1068 4.1581 4.1897 4.2118 4.2417 4.2938 4.3556 4.4380 + 4.5611 4.5790 4.6261 4.6432 4.6702 4.7408 4.7984 4.8304 + 4.8567 4.9010 4.9335 4.9488 4.9637 5.0981 5.1674 5.3481 + 5.3887 5.4351 5.4647 5.5588 5.5606 5.5778 5.8362 5.8744 + 5.9801 6.0050 6.0215 6.1876 6.2814 6.3879 6.3927 6.4516 + 6.4600 6.4685 6.5336 6.5463 6.7768 6.8486 6.8684 6.8737 + 7.0603 7.1477 7.2033 7.2345 7.3547 8.2652 22.3832 22.5074 + 22.5851 22.6213 43.5343 43.8705 43.9260 + + Beta MOs + -- Occupied -- +-19.3009 -19.2863 -19.2485 -10.3275 -10.3004 -10.2916 -10.2831 -1.2210 + -1.1271 -0.9595 -0.9030 -0.8199 -0.7276 -0.6840 -0.6176 -0.5926 + -0.5779 -0.5491 -0.5444 -0.5290 -0.5069 -0.4897 -0.4620 -0.4468 + -0.4289 -0.4091 -0.3754 -0.3623 -0.3612 + -- Virtual -- + -0.0273 0.1014 0.1093 0.1282 0.1488 0.1509 0.1652 0.1822 + 0.1949 0.1969 0.2020 0.2094 0.2204 0.2446 0.2686 0.2867 + 0.3006 0.3107 0.3172 0.3334 0.3567 0.3834 0.3910 0.4206 + 0.4378 0.4429 0.4580 0.4635 0.4744 0.4804 0.4908 0.5016 + 0.5032 0.5167 0.5226 0.5266 0.5376 0.5481 0.5581 0.5674 + 0.5854 0.5934 0.5996 0.6244 0.6458 0.6540 0.6670 0.6780 + 0.6960 0.7184 0.7421 0.7636 0.7783 0.7933 0.8483 0.8690 + 0.8970 0.8975 0.9168 0.9426 0.9527 0.9713 0.9812 1.0437 + 1.0560 1.1041 1.1053 1.1615 1.1987 1.2140 1.2213 1.2520 + 1.2674 1.2789 1.2856 1.2957 1.3223 1.3727 1.4272 1.4456 + 1.4747 1.5363 1.5581 1.5818 1.6214 1.6367 1.6547 1.6633 + 1.6711 1.6863 1.6968 1.7182 1.7344 1.7445 1.7771 1.8054 + 1.8301 1.8473 1.8562 1.8845 1.8920 1.9267 1.9351 1.9474 + 1.9751 1.9941 2.0074 2.0426 2.0630 2.0731 2.1125 2.1311 + 2.1513 2.1776 2.1911 2.2294 2.2347 2.2799 2.3178 2.3311 + 2.3463 2.3609 2.3752 2.4017 2.4144 2.4232 2.4590 2.4855 + 2.5060 2.5366 2.5433 2.5549 2.5760 2.6016 2.6323 2.6389 + 2.6546 2.6922 2.7043 2.7211 2.7312 2.7475 2.7667 2.7779 + 2.7811 2.7938 2.8176 2.8319 2.8545 2.8802 2.9164 2.9380 + 2.9464 2.9856 3.0001 3.0158 3.0778 3.1053 3.1424 3.1478 + 3.1643 3.1835 3.2137 3.2314 3.2505 3.2685 3.2992 3.3236 + 3.3501 3.3662 3.3780 3.4090 3.4174 3.4477 3.4882 3.5101 + 3.5166 3.5538 3.5965 3.6116 3.6293 3.6580 3.6996 3.7647 + 3.8017 3.8212 3.8398 3.9336 3.9497 3.9645 3.9834 4.0400 + 4.0727 4.1132 4.1708 4.1986 4.2180 4.2450 4.3026 4.3611 + 4.4403 4.5686 4.5856 4.6291 4.6463 4.6735 4.7418 4.8033 + 4.8377 4.8603 4.9049 4.9377 4.9499 4.9670 5.1044 5.1739 + 5.3483 5.3953 5.4352 5.4725 5.5608 5.5650 5.5841 5.8363 + 5.8745 5.9848 6.0051 6.0273 6.1913 6.3004 6.3889 6.4009 + 6.4579 6.4684 6.4739 6.5443 6.5466 6.7770 6.8525 6.8735 + 6.8798 7.0604 7.1550 7.2103 7.2346 7.3616 8.2682 22.3966 + 22.5097 22.5851 22.6220 43.5360 43.8706 43.9305 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.330205 0.015278 + 2 O -0.320300 0.180324 + 3 H 0.332116 -0.000376 + 4 H 0.314625 -0.013666 + 5 C -0.409454 0.804146 + 6 C -0.141390 -0.040681 + 7 C -0.267103 0.012147 + 8 C 0.008187 -0.001392 + 9 O -0.475443 0.001509 + 10 H 0.155605 -0.012986 + 11 H 0.162582 -0.014634 + 12 H 0.112535 0.013735 + 13 H 0.123662 0.056671 + 14 H 0.135668 0.000243 + 15 H 0.092715 -0.000634 + 16 H 0.096413 0.000047 + 17 H 0.101838 0.000227 + 18 H 0.307948 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2354 Y 1.7482 Z 0.2367 + Tot 1.7797 + Quadrupole Moments (Debye-Ang) + XX -48.0856 XY -0.8412 YY -43.0986 + XZ -11.8493 YZ -1.9065 ZZ -42.3662 + Octopole Moments (Debye-Ang^2) + XXX -19.7069 XXY 5.2589 XYY 0.1322 + YYY -2.6158 XXZ 1.9930 XYZ 2.3931 + YYZ 0.6578 XZZ -6.8236 YZZ -2.7115 + ZZZ 4.0866 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.9969 XXXY 59.9261 XXYY -222.4821 + XYYY 4.7183 YYYY -298.1986 XXXZ -136.2206 + XXYZ -19.9293 XYYZ -4.9276 YYYZ -3.6473 + XXZZ -185.1896 XYZZ 7.6306 YYZZ -62.3915 + XZZZ -13.8572 YZZZ -8.7906 ZZZZ -120.5112 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0069158 -0.0082603 -0.0080497 0.0169284 -0.0049797 -0.0002952 + 2 0.0037671 -0.0172485 0.0034685 0.0170985 -0.0008095 -0.0018062 + 3 -0.0152729 0.0039476 0.0075884 0.0063587 -0.0023920 0.0000393 + 7 8 9 10 11 12 + 1 -0.0000435 -0.0000104 0.0000632 -0.0005282 0.0009647 0.0005826 + 2 -0.0004309 0.0001552 -0.0000684 -0.0020322 -0.0021377 -0.0008283 + 3 0.0003304 -0.0001511 0.0001036 0.0028106 -0.0019771 0.0001992 + 13 14 15 16 17 18 + 1 -0.0034892 0.0001881 0.0000078 0.0000152 0.0000536 -0.0000635 + 2 0.0010638 -0.0002250 0.0000734 -0.0000841 -0.0000200 0.0000643 + 3 -0.0015261 -0.0002518 -0.0000048 0.0001541 0.0000437 0.0000000 + Max gradient component = 1.725E-02 + RMS gradient = 5.277E-03 + Gradient time: CPU 141.41 s wall 8.91 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.576717 G.B = -0.014035 + IRC --- bisector search: b = 0.086090 E = -384.575686 G.B = 0.033976 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.322294128775710E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3730824221 -1.1447400631 0.4506368810 + 2 O -2.6359723704 -0.1708914956 -0.5422820245 + 3 H -3.0495940076 -0.9561172780 1.1107151542 + 4 H -1.9673936785 0.5746549515 -0.3321698263 + 5 C -0.8948381299 1.6394856621 0.0231944832 + 6 C 0.2285751952 0.7869001046 0.4818564762 + 7 C 0.8274190292 -0.1056902556 -0.5989542271 + 8 C 2.0479942222 -0.8741139984 -0.1188332630 + 9 O 3.1096546922 -0.0339162008 0.2954095377 + 10 H -0.8280560698 2.1041215452 -0.9540903411 + 11 H -1.4640925894 2.1910247220 0.7607048362 + 12 H -0.0771085833 0.1721999150 1.3339997053 + 13 H 1.0019624599 1.4669847721 0.8611215903 + 14 H 0.0757423255 -0.8207694193 -0.9427408675 + 15 H 1.1030296659 0.5033879769 -1.4682039106 + 16 H 1.7895526749 -1.4750036136 0.7553961371 + 17 H 2.3814411297 -1.5652593181 -0.9017706851 + 18 H 3.4190917030 0.4602980051 -0.4653216126 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.74494048 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35270 function pairs ( 44420 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5757012767 1.51e-04 + 2 -384.5766738844 5.85e-05 + 3 -384.5767590283 5.05e-05 + 4 -384.5768432904 1.34e-05 + 5 -384.5768549080 7.20e-06 + 6 -384.5768597637 2.22e-06 + 7 -384.5768606651 6.59e-07 + 8 -384.5768607342 2.03e-07 + 9 -384.5768607384 9.76e-08 + 10 -384.5768607393 4.26e-08 + 11 -384.5768607396 2.52e-08 + 12 -384.5768607397 1.23e-08 + 13 -384.5768607397 3.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 576.78s wall 36.00s + = 0.755741401 + SCF energy in the final basis set = -384.5768607397 + Total energy in the final basis set = -384.5768607397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3012 -19.2915 -19.2485 -10.3275 -10.3091 -10.2910 -10.2832 -1.2243 + -1.1272 -0.9822 -0.9113 -0.8323 -0.7391 -0.6917 -0.6310 -0.5937 + -0.5875 -0.5553 -0.5499 -0.5342 -0.5123 -0.4971 -0.4695 -0.4501 + -0.4338 -0.4108 -0.3942 -0.3733 -0.3637 -0.3056 + -- Virtual -- + 0.1002 0.1079 0.1224 0.1461 0.1488 0.1602 0.1767 0.1932 + 0.1959 0.2017 0.2092 0.2193 0.2446 0.2673 0.2845 0.2989 + 0.3105 0.3135 0.3274 0.3439 0.3824 0.3880 0.4192 0.4352 + 0.4416 0.4536 0.4634 0.4759 0.4763 0.4865 0.4975 0.5004 + 0.5120 0.5172 0.5258 0.5363 0.5450 0.5569 0.5652 0.5841 + 0.5893 0.5976 0.6239 0.6434 0.6528 0.6671 0.6767 0.6946 + 0.7171 0.7406 0.7614 0.7713 0.7870 0.8472 0.8614 0.8942 + 0.8969 0.9149 0.9386 0.9482 0.9657 0.9775 1.0418 1.0542 + 1.0951 1.1022 1.1561 1.1955 1.2118 1.2198 1.2452 1.2655 + 1.2755 1.2849 1.2934 1.3182 1.3712 1.4248 1.4432 1.4746 + 1.5347 1.5559 1.5728 1.6173 1.6323 1.6440 1.6608 1.6667 + 1.6815 1.6921 1.7097 1.7290 1.7421 1.7695 1.8044 1.8235 + 1.8454 1.8532 1.8748 1.8831 1.9249 1.9326 1.9438 1.9692 + 1.9927 2.0059 2.0391 2.0613 2.0708 2.1073 2.1228 2.1497 + 2.1754 2.1786 2.2212 2.2349 2.2722 2.3094 2.3276 2.3429 + 2.3575 2.3741 2.3921 2.4112 2.4209 2.4452 2.4844 2.5050 + 2.5344 2.5380 2.5521 2.5712 2.5966 2.6251 2.6364 2.6485 + 2.6886 2.7019 2.7226 2.7268 2.7466 2.7639 2.7750 2.7769 + 2.7864 2.8171 2.8293 2.8492 2.8748 2.9101 2.9285 2.9441 + 2.9812 2.9930 3.0143 3.0723 3.0957 3.1314 3.1426 3.1533 + 3.1772 3.2120 3.2270 3.2442 3.2525 3.2948 3.3184 3.3447 + 3.3590 3.3733 3.4045 3.4084 3.4433 3.4810 3.5065 3.5195 + 3.5465 3.5910 3.6045 3.6278 3.6530 3.6955 3.7592 3.7996 + 3.8273 3.8384 3.9273 3.9418 3.9621 3.9824 4.0346 4.0688 + 4.1069 4.1594 4.1914 4.2107 4.2212 4.2932 4.3568 4.4392 + 4.5598 4.5810 4.6277 4.6452 4.6720 4.7415 4.7996 4.8304 + 4.8633 4.9073 4.9458 4.9522 4.9630 5.1000 5.1948 5.3482 + 5.3921 5.4351 5.4849 5.5594 5.5612 5.5689 5.8363 5.8743 + 5.9614 6.0043 6.0068 6.2068 6.3502 6.3889 6.3965 6.4471 + 6.4538 6.4583 6.5356 6.5464 6.7768 6.8432 6.8689 6.8738 + 7.0603 7.1269 7.2128 7.2346 7.3466 8.1989 22.3810 22.5088 + 22.5853 22.6244 43.5200 43.8705 43.9135 + + Beta MOs + -- Occupied -- +-19.3010 -19.2865 -19.2485 -10.3275 -10.2989 -10.2913 -10.2830 -1.2180 + -1.1270 -0.9725 -0.9030 -0.8196 -0.7269 -0.6833 -0.6211 -0.5926 + -0.5778 -0.5496 -0.5446 -0.5286 -0.5059 -0.4896 -0.4621 -0.4463 + -0.4288 -0.4090 -0.3799 -0.3665 -0.3623 + -- Virtual -- + -0.0224 0.1008 0.1085 0.1261 0.1479 0.1494 0.1627 0.1799 + 0.1947 0.1967 0.2019 0.2095 0.2207 0.2448 0.2695 0.2872 + 0.3027 0.3115 0.3178 0.3343 0.3552 0.3837 0.3913 0.4214 + 0.4382 0.4431 0.4583 0.4641 0.4765 0.4821 0.4939 0.5019 + 0.5036 0.5174 0.5241 0.5280 0.5376 0.5511 0.5594 0.5680 + 0.5872 0.5928 0.5996 0.6250 0.6454 0.6541 0.6686 0.6791 + 0.6959 0.7179 0.7430 0.7640 0.7805 0.7942 0.8480 0.8693 + 0.8964 0.8976 0.9174 0.9433 0.9527 0.9709 0.9820 1.0435 + 1.0566 1.1047 1.1071 1.1615 1.1980 1.2146 1.2222 1.2520 + 1.2691 1.2804 1.2867 1.2963 1.3226 1.3733 1.4277 1.4464 + 1.4750 1.5364 1.5583 1.5830 1.6221 1.6371 1.6560 1.6637 + 1.6726 1.6874 1.6977 1.7199 1.7309 1.7450 1.7764 1.8063 + 1.8271 1.8480 1.8576 1.8765 1.8871 1.9277 1.9357 1.9483 + 1.9731 1.9944 2.0088 2.0428 2.0647 2.0745 2.1108 2.1276 + 2.1541 2.1772 2.1866 2.2259 2.2374 2.2811 2.3126 2.3295 + 2.3472 2.3621 2.3754 2.3967 2.4143 2.4254 2.4526 2.4869 + 2.5075 2.5368 2.5426 2.5546 2.5741 2.5996 2.6289 2.6380 + 2.6529 2.6966 2.7061 2.7254 2.7336 2.7481 2.7665 2.7787 + 2.7807 2.7926 2.8179 2.8334 2.8552 2.8808 2.9174 2.9387 + 2.9478 2.9876 3.0002 3.0192 3.0786 3.1064 3.1418 3.1504 + 3.1672 3.1846 3.2176 3.2310 3.2512 3.2691 3.2994 3.3246 + 3.3519 3.3665 3.3783 3.4095 3.4185 3.4488 3.4919 3.5116 + 3.5330 3.5548 3.5966 3.6142 3.6321 3.6590 3.7020 3.7670 + 3.8074 3.8302 3.8418 3.9402 3.9552 3.9655 3.9858 4.0411 + 4.0754 4.1134 4.1720 4.2016 4.2148 4.2264 4.3024 4.3625 + 4.4416 4.5677 4.5878 4.6308 4.6484 4.6757 4.7425 4.8048 + 4.8381 4.8661 4.9107 4.9475 4.9546 4.9659 5.1067 5.2003 + 5.3484 5.3968 5.4352 5.4906 5.5608 5.5670 5.5742 5.8364 + 5.8744 5.9646 6.0050 6.0108 6.2097 6.3652 6.3894 6.4032 + 6.4510 6.4629 6.4649 6.5448 6.5467 6.7770 6.8462 6.8734 + 6.8779 7.0604 7.1326 7.2189 7.2347 7.3533 8.2014 22.3950 + 22.5112 22.5853 22.6252 43.5214 43.8706 43.9173 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333034 0.009784 + 2 O -0.321375 0.148155 + 3 H 0.332092 -0.000212 + 4 H 0.323139 -0.007681 + 5 C -0.415479 0.836138 + 6 C -0.140178 -0.042756 + 7 C -0.266850 0.012828 + 8 C 0.008177 -0.001424 + 9 O -0.475406 0.001534 + 10 H 0.155772 -0.013623 + 11 H 0.162544 -0.015349 + 12 H 0.112668 0.014338 + 13 H 0.123541 0.058389 + 14 H 0.135289 0.000210 + 15 H 0.092927 -0.000656 + 16 H 0.096431 0.000042 + 17 H 0.101791 0.000238 + 18 H 0.307950 0.000047 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.2195 Y 1.7328 Z 0.2273 + Tot 1.7614 + Quadrupole Moments (Debye-Ang) + XX -48.0362 XY -0.8406 YY -43.1269 + XZ -11.8278 YZ -1.9200 ZZ -42.3592 + Octopole Moments (Debye-Ang^2) + XXX -20.0370 XXY 5.2020 XYY 0.0485 + YYY -2.9732 XXZ 1.9035 XYZ 2.4188 + YYZ 0.6316 XZZ -6.9123 YZZ -2.8149 + ZZZ 3.9761 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1103.2516 XXXY 60.5688 XXYY -222.0082 + XYYY 5.4948 YYYY -298.1116 XXXZ -135.6694 + XXYZ -19.9008 XYYZ -4.8255 YYYZ -3.4567 + XXZZ -184.7758 XYZZ 7.9467 YYZZ -62.3457 + XZZZ -13.4508 YZZZ -8.5095 ZZZZ -120.6297 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0009824 0.0051136 -0.0000346 0.0072114 -0.0075171 -0.0018883 + 2 -0.0014569 0.0033952 0.0003618 0.0086214 -0.0084826 -0.0010751 + 3 -0.0012258 0.0019741 0.0013677 0.0016620 -0.0023385 -0.0006716 + 7 8 9 10 11 12 + 1 0.0000202 0.0000342 0.0000835 -0.0001756 0.0007055 0.0005697 + 2 -0.0002247 -0.0000250 -0.0000288 -0.0007024 -0.0009821 -0.0007200 + 3 0.0000431 0.0000604 0.0000462 0.0015068 -0.0013217 0.0001823 + 13 14 15 16 17 18 + 1 -0.0032662 0.0001377 -0.0000269 0.0000416 0.0000340 -0.0000601 + 2 0.0014233 -0.0000994 -0.0000291 -0.0000200 -0.0000093 0.0000537 + 3 -0.0013971 -0.0001219 0.0001454 0.0000400 0.0000192 0.0000294 + Max gradient component = 8.621E-03 + RMS gradient = 2.502E-03 + Gradient time: CPU 144.81 s wall 9.31 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 3 E= -384.576861 |G|= 0.018386 S_lin= 0.2823 S_tot= 0.2856 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3688410635 -1.1384503121 0.4559290698 + 2 O -2.6580490109 -0.1855494259 -0.5508049432 + 3 H -3.0494446850 -0.9576792263 1.1048102105 + 4 H -1.9985272395 0.5374337550 -0.3393453379 + 5 C -0.8623845088 1.6761072163 0.0332903333 + 6 C 0.2367275093 0.7915416079 0.4847560487 + 7 C 0.8273319375 -0.1047200453 -0.5991401070 + 8 C 2.0478467767 -0.8740058603 -0.1190939689 + 9 O 3.1092941782 -0.0337919433 0.2952102592 + 10 H -0.8272981185 2.1071541666 -0.9605957196 + 11 H -1.4671382250 2.1952646508 0.7664108791 + 12 H -0.0795679806 0.1753084771 1.3332124963 + 13 H 1.0160635509 1.4608398225 0.8671534460 + 14 H 0.0751480086 -0.8203401531 -0.9422145599 + 15 H 1.1031456778 0.5035136723 -1.4688317151 + 16 H 1.7893729518 -1.4749172378 0.7552235964 + 17 H 2.3812943553 -1.5652191900 -0.9018533685 + 18 H 3.4193511324 0.4600660372 -0.4654485757 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.13316194 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5768287375 1.79e-04 + 2 -384.5786745346 6.33e-05 + 3 -384.5788664121 5.54e-05 + 4 -384.5789821265 1.60e-05 + 5 -384.5790015934 9.58e-06 + 6 -384.5790094267 2.26e-06 + 7 -384.5790100913 8.84e-07 + 8 -384.5790101806 3.42e-07 + 9 -384.5790101937 1.49e-07 + 10 -384.5790101979 8.30e-08 + 11 -384.5790101986 4.19e-08 + 12 -384.5790101989 1.26e-08 + 13 -384.5790101989 4.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 610.46s wall 39.00s + = 0.755279756 + SCF energy in the final basis set = -384.5790101989 + Total energy in the final basis set = -384.5790101989 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3000 -19.2915 -19.2486 -10.3276 -10.3084 -10.2910 -10.2837 -1.2269 + -1.1273 -0.9845 -0.9109 -0.8316 -0.7380 -0.6912 -0.6302 -0.5938 + -0.5880 -0.5567 -0.5499 -0.5344 -0.5130 -0.4982 -0.4693 -0.4508 + -0.4340 -0.4106 -0.3930 -0.3731 -0.3641 -0.3036 + -- Virtual -- + 0.1007 0.1080 0.1222 0.1461 0.1488 0.1608 0.1761 0.1928 + 0.1956 0.2017 0.2088 0.2195 0.2441 0.2649 0.2837 0.2990 + 0.3103 0.3121 0.3280 0.3429 0.3828 0.3869 0.4197 0.4373 + 0.4415 0.4513 0.4658 0.4732 0.4774 0.4843 0.4977 0.5004 + 0.5104 0.5159 0.5261 0.5360 0.5439 0.5580 0.5669 0.5843 + 0.5911 0.5974 0.6213 0.6426 0.6529 0.6686 0.6758 0.6960 + 0.7157 0.7384 0.7639 0.7699 0.7854 0.8495 0.8539 0.8925 + 0.8982 0.9163 0.9352 0.9484 0.9654 0.9788 1.0396 1.0517 + 1.0979 1.0998 1.1568 1.1908 1.2087 1.2153 1.2449 1.2651 + 1.2761 1.2807 1.2904 1.3162 1.3721 1.4242 1.4425 1.4739 + 1.5330 1.5577 1.5693 1.6145 1.6199 1.6371 1.6602 1.6650 + 1.6796 1.6919 1.7039 1.7288 1.7452 1.7785 1.8037 1.8233 + 1.8454 1.8586 1.8746 1.8829 1.9267 1.9308 1.9407 1.9731 + 1.9923 2.0022 2.0349 2.0622 2.0736 2.1008 2.1220 2.1417 + 2.1731 2.1768 2.2116 2.2397 2.2608 2.3087 2.3263 2.3444 + 2.3507 2.3666 2.3861 2.4097 2.4266 2.4333 2.4761 2.4987 + 2.5316 2.5339 2.5392 2.5709 2.5825 2.6255 2.6352 2.6431 + 2.6864 2.7032 2.7156 2.7271 2.7475 2.7647 2.7733 2.7823 + 2.7842 2.8179 2.8302 2.8508 2.8702 2.9106 2.9326 2.9446 + 2.9730 2.9871 3.0120 3.0745 3.0868 3.1289 3.1380 3.1423 + 3.1768 3.2034 3.2206 3.2368 3.2521 3.2901 3.3204 3.3426 + 3.3551 3.3669 3.3926 3.4056 3.4389 3.4517 3.4979 3.5040 + 3.5453 3.5876 3.6085 3.6310 3.6471 3.6901 3.7450 3.7878 + 3.8313 3.8384 3.9038 3.9436 3.9603 3.9796 4.0283 4.0693 + 4.1065 4.1632 4.1832 4.2052 4.2167 4.2875 4.3509 4.4345 + 4.5641 4.5776 4.6267 4.6527 4.6682 4.7392 4.8073 4.8368 + 4.8603 4.9086 4.9427 4.9502 4.9653 5.0907 5.1991 5.3481 + 5.4010 5.4350 5.4978 5.5525 5.5609 5.5801 5.8366 5.8746 + 5.9587 5.9860 6.0053 6.2232 6.3527 6.3891 6.3991 6.4431 + 6.4488 6.4653 6.5373 6.5464 6.7771 6.8458 6.8729 6.8793 + 7.0605 7.1245 7.2131 7.2348 7.3582 8.1957 22.3755 22.5049 + 22.5852 22.6252 43.5186 43.8707 43.9081 + + Beta MOs + -- Occupied -- +-19.2999 -19.2878 -19.2485 -10.3277 -10.2979 -10.2914 -10.2835 -1.2222 + -1.1271 -0.9775 -0.9025 -0.8185 -0.7254 -0.6821 -0.6224 -0.5926 + -0.5795 -0.5518 -0.5450 -0.5288 -0.5084 -0.4908 -0.4616 -0.4470 + -0.4290 -0.4090 -0.3832 -0.3676 -0.3626 + -- Virtual -- + -0.0163 0.1011 0.1085 0.1260 0.1475 0.1494 0.1631 0.1794 + 0.1942 0.1964 0.2018 0.2091 0.2209 0.2442 0.2677 0.2868 + 0.3021 0.3115 0.3156 0.3355 0.3560 0.3840 0.3903 0.4228 + 0.4401 0.4429 0.4567 0.4669 0.4773 0.4812 0.4890 0.5009 + 0.5039 0.5167 0.5211 0.5279 0.5371 0.5491 0.5595 0.5693 + 0.5876 0.5939 0.5994 0.6223 0.6451 0.6542 0.6698 0.6782 + 0.6975 0.7168 0.7403 0.7663 0.7805 0.7929 0.8499 0.8608 + 0.8945 0.8991 0.9190 0.9395 0.9523 0.9707 0.9839 1.0415 + 1.0540 1.1015 1.1107 1.1635 1.1936 1.2112 1.2175 1.2518 + 1.2686 1.2810 1.2818 1.2923 1.3206 1.3743 1.4274 1.4450 + 1.4743 1.5353 1.5603 1.5802 1.6202 1.6368 1.6495 1.6637 + 1.6698 1.6853 1.6963 1.7072 1.7299 1.7480 1.7839 1.8053 + 1.8265 1.8478 1.8635 1.8771 1.8850 1.9296 1.9338 1.9449 + 1.9766 1.9938 2.0054 2.0385 2.0642 2.0770 2.1052 2.1264 + 2.1481 2.1750 2.1832 2.2145 2.2422 2.2691 2.3118 2.3282 + 2.3500 2.3537 2.3685 2.3898 2.4123 2.4319 2.4411 2.4784 + 2.5018 2.5345 2.5374 2.5420 2.5730 2.5865 2.6288 2.6363 + 2.6492 2.6941 2.7060 2.7237 2.7298 2.7486 2.7666 2.7773 + 2.7864 2.7907 2.8189 2.8344 2.8561 2.8787 2.9175 2.9390 + 2.9509 2.9837 2.9912 3.0155 3.0810 3.0957 3.1382 3.1446 + 3.1638 3.1817 3.2086 3.2293 3.2420 3.2663 3.2968 3.3259 + 3.3524 3.3626 3.3727 3.4043 3.4116 3.4459 3.4672 3.5021 + 3.5139 3.5531 3.5941 3.6167 3.6351 3.6534 3.6972 3.7527 + 3.7987 3.8332 3.8417 3.9179 3.9547 3.9634 3.9823 4.0348 + 4.0741 4.1148 4.1729 4.1934 4.2116 4.2203 4.2963 4.3560 + 4.4365 4.5712 4.5846 4.6294 4.6568 4.6712 4.7403 4.8133 + 4.8446 4.8626 4.9110 4.9448 4.9515 4.9674 5.0973 5.2032 + 5.3483 5.4042 5.4352 5.5020 5.5574 5.5611 5.5843 5.8367 + 5.8748 5.9613 5.9892 6.0053 6.2256 6.3641 6.3895 6.4039 + 6.4463 6.4536 6.4710 6.5436 6.5467 6.7773 6.8478 6.8735 + 6.8851 7.0606 7.1288 7.2172 7.2349 7.3632 8.1975 22.3904 + 22.5069 22.5852 22.6261 43.5196 43.8708 43.9108 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335854 0.005496 + 2 O -0.320265 0.103747 + 3 H 0.331593 -0.000079 + 4 H 0.320330 -0.000745 + 5 C -0.428686 0.884891 + 6 C -0.135242 -0.049257 + 7 C -0.269015 0.014662 + 8 C 0.007759 -0.001510 + 9 O -0.475201 0.001649 + 10 H 0.162441 -0.017316 + 11 H 0.167081 -0.018615 + 12 H 0.114897 0.016210 + 13 H 0.124339 0.060983 + 14 H 0.135147 0.000186 + 15 H 0.094205 -0.000693 + 16 H 0.096354 0.000041 + 17 H 0.102091 0.000301 + 18 H 0.308026 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1968 Y 1.6891 Z 0.1988 + Tot 1.7121 + Quadrupole Moments (Debye-Ang) + XX -47.9625 XY -0.9091 YY -43.3474 + XZ -11.7970 YZ -1.9418 ZZ -42.3657 + Octopole Moments (Debye-Ang^2) + XXX -20.1994 XXY 5.2593 XYY -0.0569 + YYY -4.2303 XXZ 1.8878 XYZ 2.4594 + YYZ 0.5543 XZZ -6.9526 YZZ -2.9146 + ZZZ 3.7845 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.4341 XXXY 59.1419 XXYY -222.6183 + XYYY 4.7324 YYYY -304.4522 XXXZ -136.3996 + XXYZ -20.1062 XYYZ -4.9231 YYYZ -4.0238 + XXZZ -185.4427 XYZZ 7.4041 YYZZ -63.0927 + XZZZ -13.7943 YZZZ -9.1301 ZZZZ -121.2437 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0037067 0.0034437 0.0041634 0.0055132 -0.0025139 -0.0012987 + 2 0.0027705 0.0026857 -0.0000927 0.0036359 -0.0035845 -0.0017412 + 3 0.0013493 0.0013024 -0.0031503 0.0036313 -0.0007435 -0.0005713 + 7 8 9 10 11 12 + 1 -0.0000198 0.0000460 -0.0000059 -0.0007063 -0.0005484 0.0005116 + 2 -0.0006908 -0.0000546 0.0000873 -0.0014195 -0.0014694 -0.0015521 + 3 -0.0001638 0.0000501 0.0000516 0.0004711 -0.0005826 0.0006077 + 13 14 15 16 17 18 + 1 -0.0050601 0.0001946 -0.0000552 0.0000590 0.0000490 -0.0000654 + 2 0.0019896 -0.0005470 0.0000021 -0.0000683 0.0000144 0.0000345 + 3 -0.0022154 -0.0004508 0.0001905 0.0000833 0.0000690 0.0000714 + Max gradient component = 5.513E-03 + RMS gradient = 1.910E-03 + Gradient time: CPU 142.61 s wall 9.08 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.576861 |G| = 0.018386 G.D1 = -0.018386 + IRC --- Point 2 E = -384.579010 |G| = 0.014036 G.D1 = -0.009987 + IRC --- Angle(G1/G2) = 44.64 Deg. Curvature = 0.0560 + IRC --- Minimum along SD direction = 0.328370 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.113937 + IRC --- chosen bisector length : B_len = 0.056968 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3604809180 -1.1494288165 0.4494679197 + 2 O -2.6567480064 -0.1858142380 -0.5502260906 + 3 H -3.0612913975 -0.9566361217 1.1166702839 + 4 H -1.9985491515 0.5457635712 -0.3460251527 + 5 C -0.8715031729 1.6679316251 0.0303446827 + 6 C 0.2363233742 0.7941441261 0.4849215731 + 7 C 0.8274315546 -0.1032518783 -0.5985840198 + 8 C 2.0477904248 -0.8739055432 -0.1191052994 + 9 O 3.1094910882 -0.0341009111 0.2951639578 + 10 H -0.8256800068 2.1096516540 -0.9586750580 + 11 H -1.4640648732 2.1972993392 0.7652052662 + 12 H -0.0797849576 0.1781428199 1.3318877573 + 13 H 1.0233207613 1.4582866439 0.8704016471 + 14 H 0.0748949963 -0.8190081970 -0.9412031953 + 15 H 1.1032437099 0.5034449684 -1.4690564969 + 16 H 1.7892960253 -1.4747673710 0.7550743822 + 17 H 2.3812293219 -1.5652800919 -0.9020071952 + 18 H 3.4194064743 0.4600844327 -0.4655869184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.96034507 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5780265487 1.02e-04 + 2 -384.5783613549 3.98e-05 + 3 -384.5783860982 3.35e-05 + 4 -384.5784169373 7.39e-06 + 5 -384.5784192021 3.46e-06 + 6 -384.5784199562 8.88e-07 + 7 -384.5784200782 2.85e-07 + 8 -384.5784200911 1.33e-07 + 9 -384.5784200925 6.46e-08 + 10 -384.5784200929 2.56e-08 + 11 -384.5784200930 1.39e-08 + 12 -384.5784200930 5.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.06s wall 33.00s + = 0.755353954 + SCF energy in the final basis set = -384.5784200930 + Total energy in the final basis set = -384.5784200930 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3033 -19.2911 -19.2486 -10.3275 -10.3088 -10.2911 -10.2835 -1.2221 + -1.1272 -0.9798 -0.9105 -0.8314 -0.7381 -0.6910 -0.6265 -0.5936 + -0.5863 -0.5559 -0.5498 -0.5344 -0.5119 -0.4974 -0.4694 -0.4503 + -0.4336 -0.4105 -0.3928 -0.3728 -0.3639 -0.3047 + -- Virtual -- + 0.0983 0.1072 0.1217 0.1456 0.1485 0.1577 0.1762 0.1929 + 0.1956 0.2019 0.2087 0.2193 0.2442 0.2652 0.2830 0.2991 + 0.3105 0.3120 0.3279 0.3428 0.3827 0.3871 0.4194 0.4361 + 0.4415 0.4516 0.4633 0.4708 0.4745 0.4843 0.4975 0.4999 + 0.5104 0.5145 0.5255 0.5361 0.5423 0.5560 0.5656 0.5829 + 0.5902 0.5982 0.6211 0.6429 0.6527 0.6681 0.6749 0.6960 + 0.7166 0.7397 0.7624 0.7693 0.7852 0.8498 0.8567 0.8929 + 0.8985 0.9154 0.9357 0.9471 0.9650 0.9777 1.0408 1.0523 + 1.0968 1.0996 1.1560 1.1925 1.2091 1.2163 1.2431 1.2632 + 1.2762 1.2812 1.2907 1.3167 1.3716 1.4192 1.4415 1.4739 + 1.5335 1.5565 1.5698 1.6157 1.6223 1.6379 1.6600 1.6654 + 1.6786 1.6925 1.7080 1.7335 1.7432 1.7743 1.8037 1.8216 + 1.8449 1.8566 1.8671 1.8788 1.9261 1.9318 1.9384 1.9752 + 1.9924 2.0033 2.0365 2.0611 2.0717 2.1036 2.1219 2.1386 + 2.1718 2.1749 2.2100 2.2334 2.2592 2.3063 2.3255 2.3442 + 2.3514 2.3639 2.3936 2.4094 2.4266 2.4318 2.4765 2.4981 + 2.5312 2.5347 2.5412 2.5708 2.5857 2.6233 2.6310 2.6408 + 2.6796 2.6936 2.7152 2.7191 2.7471 2.7645 2.7718 2.7770 + 2.7814 2.8177 2.8254 2.8476 2.8697 2.8994 2.9297 2.9436 + 2.9702 2.9869 3.0109 3.0741 3.0891 3.1282 3.1419 3.1434 + 3.1769 3.2037 3.2220 3.2388 3.2493 3.2929 3.3195 3.3431 + 3.3545 3.3689 3.3927 3.4052 3.4405 3.4576 3.4981 3.5057 + 3.5438 3.5891 3.6034 3.6288 3.6486 3.6912 3.7482 3.7835 + 3.8060 3.8376 3.9049 3.9423 3.9609 3.9795 4.0254 4.0684 + 4.1044 4.1596 4.1858 4.2016 4.2115 4.2895 4.3512 4.4341 + 4.5609 4.5743 4.6263 4.6475 4.6688 4.7392 4.8069 4.8338 + 4.8608 4.9077 4.9442 4.9511 4.9634 5.0917 5.1912 5.3481 + 5.3925 5.4350 5.4787 5.5491 5.5607 5.5693 5.8365 5.8744 + 5.9299 5.9829 6.0053 6.1515 6.3417 6.3882 6.3940 6.4388 + 6.4465 6.4584 6.5336 6.5463 6.7769 6.8341 6.8718 6.8746 + 7.0606 7.1105 7.1925 7.2346 7.3455 8.1858 22.3763 22.5056 + 22.5839 22.6215 43.5174 43.8707 43.9080 + + Beta MOs + -- Occupied -- +-19.3031 -19.2871 -19.2485 -10.3276 -10.2984 -10.2915 -10.2833 -1.2171 + -1.1271 -0.9724 -0.9021 -0.8183 -0.7255 -0.6821 -0.6179 -0.5925 + -0.5781 -0.5508 -0.5448 -0.5288 -0.5069 -0.4900 -0.4618 -0.4465 + -0.4286 -0.4088 -0.3822 -0.3671 -0.3624 + -- Virtual -- + -0.0180 0.0988 0.1076 0.1255 0.1473 0.1491 0.1601 0.1792 + 0.1944 0.1964 0.2020 0.2090 0.2207 0.2444 0.2680 0.2862 + 0.3023 0.3117 0.3157 0.3354 0.3555 0.3838 0.3907 0.4222 + 0.4389 0.4429 0.4572 0.4639 0.4723 0.4812 0.4896 0.5009 + 0.5032 0.5148 0.5216 0.5274 0.5373 0.5475 0.5579 0.5682 + 0.5862 0.5934 0.6000 0.6221 0.6453 0.6540 0.6695 0.6773 + 0.6974 0.7176 0.7417 0.7647 0.7796 0.7921 0.8502 0.8642 + 0.8949 0.8993 0.9180 0.9403 0.9514 0.9704 0.9825 1.0426 + 1.0546 1.1024 1.1085 1.1624 1.1952 1.2116 1.2186 1.2494 + 1.2673 1.2811 1.2826 1.2932 1.3210 1.3738 1.4224 1.4441 + 1.4743 1.5357 1.5592 1.5805 1.6208 1.6372 1.6510 1.6635 + 1.6704 1.6847 1.6974 1.7116 1.7349 1.7459 1.7798 1.8053 + 1.8250 1.8471 1.8613 1.8682 1.8825 1.9284 1.9352 1.9426 + 1.9792 1.9939 2.0063 2.0401 2.0634 2.0752 2.1077 2.1262 + 2.1435 2.1736 2.1828 2.2136 2.2358 2.2675 2.3097 2.3274 + 2.3489 2.3552 2.3658 2.3971 2.4117 2.4315 2.4402 2.4789 + 2.5013 2.5337 2.5388 2.5439 2.5731 2.5891 2.6270 2.6324 + 2.6446 2.6869 2.6984 2.7165 2.7274 2.7482 2.7667 2.7763 + 2.7822 2.7871 2.8186 2.8292 2.8526 2.8777 2.9067 2.9375 + 2.9494 2.9818 2.9904 3.0140 3.0798 3.0991 3.1387 3.1464 + 3.1644 3.1826 3.2088 3.2297 3.2447 3.2650 3.2985 3.3250 + 3.3522 3.3624 3.3743 3.4033 3.4117 3.4460 3.4747 3.5028 + 3.5156 3.5515 3.5950 3.6130 3.6324 3.6543 3.6985 3.7562 + 3.7896 3.8119 3.8408 3.9199 3.9538 3.9640 3.9819 4.0322 + 4.0732 4.1119 4.1700 4.1964 4.2056 4.2171 4.2984 4.3566 + 4.4363 4.5688 4.5810 4.6291 4.6512 4.6717 4.7403 4.8128 + 4.8416 4.8630 4.9104 4.9459 4.9526 4.9657 5.0982 5.1956 + 5.3483 5.3955 5.4351 5.4829 5.5549 5.5609 5.5738 5.8366 + 5.8746 5.9322 5.9866 6.0053 6.1531 6.3543 6.3888 6.3991 + 6.4420 6.4525 6.4641 6.5406 6.5465 6.7771 6.8360 6.8736 + 6.8798 7.0607 7.1144 7.1972 7.2347 7.3514 8.1877 22.3910 + 22.5077 22.5839 22.6223 43.5185 43.8708 43.9109 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336317 0.005907 + 2 O -0.322505 0.111917 + 3 H 0.334443 -0.000121 + 4 H 0.321644 -0.002270 + 5 C -0.424623 0.875447 + 6 C -0.136685 -0.048543 + 7 C -0.268576 0.014401 + 8 C 0.007798 -0.001442 + 9 O -0.475375 0.001663 + 10 H 0.160740 -0.016033 + 11 H 0.165883 -0.017538 + 12 H 0.113794 0.015882 + 13 H 0.124525 0.060914 + 14 H 0.135072 0.000120 + 15 H 0.093686 -0.000695 + 16 H 0.096401 0.000040 + 17 H 0.101999 0.000303 + 18 H 0.308096 0.000047 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1896 Y 1.7095 Z 0.2167 + Tot 1.7336 + Quadrupole Moments (Debye-Ang) + XX -47.9290 XY -0.9202 YY -43.3290 + XZ -11.8498 YZ -1.9564 ZZ -42.3777 + Octopole Moments (Debye-Ang^2) + XXX -20.3320 XXY 5.3721 XYY 0.0142 + YYY -3.7250 XXZ 2.1441 XYZ 2.5318 + YYZ 0.5859 XZZ -6.9699 YZZ -2.8361 + ZZZ 3.9097 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1104.7242 XXXY 58.8309 XXYY -222.8850 + XYYY 4.1695 YYYY -304.0532 XXXZ -137.3549 + XXYZ -20.3049 XYYZ -5.0005 YYYZ -3.9323 + XXZZ -185.1624 XYZZ 7.3772 YYZZ -63.1383 + XZZZ -14.0913 YZZZ -9.0037 ZZZZ -121.2998 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0167070 0.0030385 -0.0156981 0.0054987 -0.0053922 -0.0026300 + 2 -0.0063865 0.0040731 0.0062454 0.0053631 -0.0051243 -0.0017237 + 3 -0.0151630 0.0017334 0.0142143 0.0023035 -0.0012630 -0.0002553 + 7 8 9 10 11 12 + 1 0.0001114 0.0001943 -0.0001960 -0.0003966 0.0002272 0.0006467 + 2 -0.0001093 -0.0002410 -0.0000652 -0.0011109 -0.0013969 -0.0008606 + 3 -0.0001906 0.0001377 0.0001540 0.0007064 -0.0009286 -0.0001093 + 13 14 15 16 17 18 + 1 -0.0024030 0.0001370 -0.0000968 0.0000948 0.0001590 -0.0000020 + 2 0.0021107 -0.0006193 -0.0001757 -0.0000261 -0.0000923 0.0001396 + 3 -0.0010591 -0.0004751 0.0002472 0.0000164 0.0000199 -0.0000888 + Max gradient component = 1.671E-02 + RMS gradient = 4.745E-03 + Gradient time: CPU 139.86 s wall 8.82 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.579010 G.B = -0.005331 + IRC --- bisector search: b = 0.056968 E = -384.578420 G.B = 0.025200 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.678260152820979E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3674207746 -1.1403154289 0.4548313976 + 2 O -2.6578279858 -0.1855944143 -0.5507066031 + 3 H -3.0514572999 -0.9575020153 1.1068250953 + 4 H -1.9985309621 0.5388488913 -0.3404801586 + 5 C -0.8639336610 1.6747182810 0.0327899024 + 6 C 0.2366588516 0.7919837447 0.4847841694 + 7 C 0.8273488613 -0.1044706212 -0.5990456344 + 8 C 2.0478372032 -0.8739888176 -0.1190958938 + 9 O 3.1093276309 -0.0338444332 0.2952023931 + 10 H -0.8270232206 2.1075784599 -0.9602694221 + 11 H -1.4666160992 2.1956103201 0.7662060598 + 12 H -0.0796048424 0.1757899981 1.3329874390 + 13 H 1.0172964643 1.4604060679 0.8677052766 + 14 H 0.0751050248 -0.8201138697 -0.9420427412 + 15 H 1.1031623322 0.5035020003 -1.4688699028 + 16 H 1.7893598829 -1.4748917772 0.7551982467 + 17 H 2.3812833069 -1.5652295365 -0.9018795018 + 18 H 3.4193605343 0.4600691624 -0.4654720785 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.10359332 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35250 function pairs ( 44398 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5787645279 8.39e-05 + 2 -384.5789945025 3.30e-05 + 3 -384.5790121917 2.73e-05 + 4 -384.5790326373 6.09e-06 + 5 -384.5790341929 2.86e-06 + 6 -384.5790347038 7.38e-07 + 7 -384.5790347874 2.33e-07 + 8 -384.5790347959 1.08e-07 + 9 -384.5790347968 5.23e-08 + 10 -384.5790347971 2.06e-08 + 11 -384.5790347971 1.11e-08 + 12 -384.5790347971 4.36e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 484.02s wall 30.00s + = 0.755291358 + SCF energy in the final basis set = -384.5790347971 + Total energy in the final basis set = -384.5790347971 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3006 -19.2914 -19.2486 -10.3276 -10.3084 -10.2910 -10.2837 -1.2260 + -1.1273 -0.9837 -0.9108 -0.8316 -0.7380 -0.6912 -0.6295 -0.5938 + -0.5877 -0.5566 -0.5499 -0.5344 -0.5128 -0.4981 -0.4693 -0.4508 + -0.4339 -0.4106 -0.3929 -0.3730 -0.3640 -0.3038 + -- Virtual -- + 0.1004 0.1079 0.1221 0.1460 0.1488 0.1603 0.1761 0.1929 + 0.1956 0.2017 0.2088 0.2195 0.2441 0.2649 0.2836 0.2991 + 0.3103 0.3121 0.3280 0.3429 0.3828 0.3869 0.4197 0.4371 + 0.4415 0.4513 0.4655 0.4731 0.4766 0.4843 0.4976 0.5003 + 0.5104 0.5156 0.5260 0.5360 0.5436 0.5576 0.5666 0.5840 + 0.5909 0.5975 0.6213 0.6426 0.6528 0.6685 0.6757 0.6960 + 0.7159 0.7386 0.7636 0.7698 0.7853 0.8496 0.8544 0.8926 + 0.8983 0.9162 0.9353 0.9482 0.9654 0.9786 1.0398 1.0518 + 1.0980 1.0995 1.1567 1.1911 1.2088 1.2154 1.2446 1.2648 + 1.2761 1.2807 1.2904 1.3163 1.3720 1.4234 1.4423 1.4739 + 1.5331 1.5575 1.5693 1.6147 1.6202 1.6372 1.6602 1.6651 + 1.6794 1.6920 1.7048 1.7296 1.7448 1.7778 1.8037 1.8230 + 1.8454 1.8583 1.8738 1.8818 1.9266 1.9309 1.9403 1.9735 + 1.9923 2.0024 2.0351 2.0620 2.0732 2.1013 2.1220 2.1415 + 2.1730 2.1762 2.2114 2.2385 2.2605 2.3085 2.3262 2.3446 + 2.3506 2.3662 2.3873 2.4096 2.4266 2.4330 2.4761 2.4986 + 2.5316 2.5340 2.5396 2.5710 2.5830 2.6252 2.6349 2.6428 + 2.6855 2.7020 2.7162 2.7243 2.7474 2.7647 2.7730 2.7819 + 2.7826 2.8178 2.8292 2.8503 2.8701 2.9085 2.9321 2.9444 + 2.9725 2.9871 3.0118 3.0745 3.0871 3.1288 3.1387 3.1424 + 3.1768 3.2035 3.2208 3.2371 3.2516 3.2906 3.3202 3.3429 + 3.3549 3.3672 3.3925 3.4055 3.4393 3.4526 3.4979 3.5042 + 3.5451 3.5878 3.6077 3.6306 3.6473 3.6903 3.7456 3.7877 + 3.8265 3.8383 3.9038 3.9434 3.9604 3.9796 4.0278 4.0692 + 4.1062 4.1627 4.1836 4.2048 4.2155 4.2879 4.3509 4.4345 + 4.5637 4.5770 4.6267 4.6518 4.6683 4.7392 4.8073 4.8363 + 4.8604 4.9085 4.9430 4.9503 4.9649 5.0908 5.1977 5.3481 + 5.3996 5.4350 5.4946 5.5518 5.5609 5.5783 5.8365 5.8746 + 5.9548 5.9851 6.0053 6.2107 6.3506 6.3890 6.3980 6.4424 + 6.4484 6.4641 6.5367 6.5463 6.7771 6.8438 6.8729 6.8784 + 7.0605 7.1224 7.2091 7.2347 7.3560 8.1940 22.3757 22.5051 + 22.5849 22.6246 43.5185 43.8707 43.9082 + + Beta MOs + -- Occupied -- +-19.3005 -19.2877 -19.2485 -10.3276 -10.2980 -10.2914 -10.2835 -1.2213 + -1.1271 -0.9766 -0.9024 -0.8185 -0.7254 -0.6821 -0.6217 -0.5926 + -0.5793 -0.5516 -0.5450 -0.5288 -0.5082 -0.4907 -0.4616 -0.4470 + -0.4289 -0.4090 -0.3830 -0.3675 -0.3626 + -- Virtual -- + -0.0166 0.1008 0.1083 0.1259 0.1475 0.1494 0.1626 0.1794 + 0.1943 0.1964 0.2018 0.2091 0.2209 0.2443 0.2678 0.2867 + 0.3021 0.3115 0.3156 0.3355 0.3559 0.3840 0.3904 0.4227 + 0.4399 0.4429 0.4568 0.4665 0.4764 0.4812 0.4891 0.5009 + 0.5038 0.5163 0.5211 0.5278 0.5372 0.5489 0.5592 0.5691 + 0.5874 0.5938 0.5995 0.6223 0.6451 0.6542 0.6698 0.6781 + 0.6975 0.7169 0.7406 0.7660 0.7804 0.7927 0.8500 0.8614 + 0.8945 0.8992 0.9188 0.9396 0.9521 0.9706 0.9837 1.0417 + 1.0541 1.1016 1.1103 1.1633 1.1938 1.2113 1.2177 1.2514 + 1.2683 1.2811 1.2819 1.2924 1.3207 1.3743 1.4265 1.4448 + 1.4743 1.5354 1.5601 1.5802 1.6203 1.6369 1.6497 1.6636 + 1.6699 1.6852 1.6966 1.7082 1.7307 1.7476 1.7832 1.8053 + 1.8263 1.8477 1.8631 1.8759 1.8843 1.9294 1.9340 1.9445 + 1.9771 1.9938 2.0056 2.0387 2.0641 2.0767 2.1056 2.1264 + 2.1476 2.1748 2.1831 2.2144 2.2409 2.2688 2.3116 2.3281 + 2.3501 2.3537 2.3680 2.3910 2.4121 2.4319 2.4409 2.4784 + 2.5017 2.5343 2.5377 2.5424 2.5730 2.5869 2.6285 2.6361 + 2.6487 2.6932 2.7050 2.7239 2.7269 2.7485 2.7666 2.7771 + 2.7858 2.7895 2.8188 2.8334 2.8556 2.8786 2.9154 2.9387 + 2.9506 2.9834 2.9910 3.0152 3.0808 3.0962 3.1384 3.1449 + 3.1639 3.1819 3.2087 3.2294 3.2425 3.2660 3.2970 3.3257 + 3.3526 3.3625 3.3730 3.4040 3.4116 3.4459 3.4685 3.5022 + 3.5142 3.5528 3.5942 3.6161 3.6346 3.6535 3.6975 3.7533 + 3.7983 3.8286 3.8415 3.9181 3.9545 3.9635 3.9822 4.0343 + 4.0739 4.1143 4.1725 4.1940 4.2108 4.2194 4.2967 4.3561 + 4.4365 4.5709 4.5839 4.6294 4.6558 4.6713 4.7403 4.8133 + 4.8441 4.8627 4.9109 4.9450 4.9516 4.9671 5.0975 5.2018 + 5.3483 5.4028 5.4352 5.4988 5.5568 5.5611 5.5826 5.8367 + 5.8747 5.9573 5.9884 6.0053 6.2129 6.3623 6.3893 6.4028 + 6.4456 6.4534 6.4698 6.5431 6.5466 6.7773 6.8457 6.8735 + 6.8842 7.0606 7.1267 7.2133 7.2348 7.3612 8.1958 22.3906 + 22.5071 22.5850 22.6255 43.5196 43.8708 43.9109 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336105 0.005563 + 2 O -0.320663 0.105099 + 3 H 0.332253 -0.000085 + 4 H 0.320553 -0.001000 + 5 C -0.428002 0.883318 + 6 C -0.135478 -0.049142 + 7 C -0.268939 0.014618 + 8 C 0.007764 -0.001498 + 9 O -0.475231 0.001651 + 10 H 0.162157 -0.017099 + 11 H 0.166888 -0.018431 + 12 H 0.114708 0.016155 + 13 H 0.124365 0.060980 + 14 H 0.135138 0.000175 + 15 H 0.094114 -0.000693 + 16 H 0.096363 0.000041 + 17 H 0.102076 0.000301 + 18 H 0.308038 0.000049 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1957 Y 1.6927 Z 0.2020 + Tot 1.7160 + Quadrupole Moments (Debye-Ang) + XX -47.9572 XY -0.9112 YY -43.3438 + XZ -11.8064 YZ -1.9444 ZZ -42.3676 + Octopole Moments (Debye-Ang^2) + XXX -20.2202 XXY 5.2786 XYY -0.0450 + YYY -4.1425 XXZ 1.9326 XYZ 2.4721 + YYZ 0.5599 XZZ -6.9557 YZZ -2.9012 + ZZZ 3.8061 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.3197 XXXY 59.0888 XXYY -222.6626 + XYYY 4.6350 YYYY -304.3787 XXXZ -136.5657 + XXYZ -20.1410 XYYZ -4.9370 YYYZ -4.0083 + XXZZ -185.3948 XYZZ 7.3997 YYZZ -63.0991 + XZZZ -13.8457 YZZZ -9.1088 ZZZZ -121.2522 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000383 0.0033697 0.0005095 0.0055204 -0.0030042 -0.0015274 + 2 0.0011660 0.0029094 0.0010364 0.0039387 -0.0038310 -0.0017427 + 3 -0.0017220 0.0013805 0.0000624 0.0034060 -0.0008343 -0.0005189 + 7 8 9 10 11 12 + 1 0.0000028 0.0000713 -0.0000383 -0.0006559 -0.0004138 0.0005347 + 2 -0.0005917 -0.0000865 0.0000613 -0.0013728 -0.0014635 -0.0014353 + 3 -0.0001680 0.0000648 0.0000690 0.0005179 -0.0006474 0.0004864 + 13 14 15 16 17 18 + 1 -0.0046079 0.0001850 -0.0000623 0.0000651 0.0000677 -0.0000547 + 2 0.0020117 -0.0005594 -0.0000282 -0.0000611 -0.0000037 0.0000524 + 3 -0.0020184 -0.0004550 0.0002002 0.0000719 0.0000607 0.0000442 + Max gradient component = 5.520E-03 + RMS gradient = 1.685E-03 + Gradient time: CPU 118.27 s wall 7.53 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 4 E= -384.579035 |G|= 0.012381 S_lin= 0.4109 S_tot= 0.4322 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3676666080 -1.1477903086 0.4658708937 + 2 O -2.6794310578 -0.2042463925 -0.5595568415 + 3 H -3.0547234377 -0.9641460056 1.1064251377 + 4 H -2.0339221189 0.5135980468 -0.3623155949 + 5 C -0.8446738401 1.6992787363 0.0381384799 + 6 C 0.2464511535 0.8031561437 0.4881106633 + 7 C 0.8273307228 -0.1006773667 -0.5979685191 + 8 C 2.0473802631 -0.8734345712 -0.1195115958 + 9 O 3.1095730347 -0.0342377054 0.2947600372 + 10 H -0.8228182797 2.1163792721 -0.9635895421 + 11 H -1.4639630013 2.2049926888 0.7703564105 + 12 H -0.0830329128 0.1849914049 1.3298694772 + 13 H 1.0468376271 1.4475094912 0.8806448248 + 14 H 0.0739192543 -0.8165278036 -0.9391258570 + 15 H 1.1035618834 0.5036827831 -1.4701534768 + 16 H 1.7889425757 -1.4745000938 0.7547371642 + 17 H 2.3808490035 -1.5652055740 -0.9022684734 + 18 H 3.4197109850 0.4597332659 -0.4657551444 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.14530528 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5794278361 1.31e-04 + 2 -384.5803459916 4.30e-05 + 3 -384.5804224640 3.87e-05 + 4 -384.5804729596 1.04e-05 + 5 -384.5804796843 5.73e-06 + 6 -384.5804824055 1.49e-06 + 7 -384.5804826878 5.73e-07 + 8 -384.5804827279 2.27e-07 + 9 -384.5804827332 9.68e-08 + 10 -384.5804827347 6.20e-08 + 11 -384.5804827351 2.79e-08 + 12 -384.5804827352 8.14e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 425.29s wall 27.00s + = 0.755049670 + SCF energy in the final basis set = -384.5804827352 + Total energy in the final basis set = -384.5804827352 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3015 -19.2931 -19.2486 -10.3276 -10.3083 -10.2909 -10.2837 -1.2243 + -1.1273 -0.9890 -0.9095 -0.8304 -0.7369 -0.6904 -0.6286 -0.5934 + -0.5870 -0.5569 -0.5496 -0.5342 -0.5126 -0.4977 -0.4690 -0.4504 + -0.4332 -0.4101 -0.3944 -0.3752 -0.3642 -0.3039 + -- Virtual -- + 0.0990 0.1069 0.1203 0.1439 0.1487 0.1595 0.1758 0.1925 + 0.1957 0.2025 0.2085 0.2193 0.2437 0.2627 0.2810 0.2993 + 0.3094 0.3121 0.3289 0.3419 0.3828 0.3858 0.4189 0.4377 + 0.4419 0.4498 0.4666 0.4710 0.4772 0.4834 0.4978 0.5006 + 0.5094 0.5151 0.5261 0.5359 0.5428 0.5580 0.5668 0.5831 + 0.5919 0.5986 0.6195 0.6431 0.6529 0.6692 0.6739 0.6972 + 0.7145 0.7366 0.7600 0.7701 0.7835 0.8470 0.8522 0.8920 + 0.9001 0.9161 0.9341 0.9450 0.9648 0.9777 1.0389 1.0502 + 1.0965 1.0971 1.1572 1.1885 1.2073 1.2132 1.2422 1.2620 + 1.2763 1.2782 1.2877 1.3152 1.3719 1.4194 1.4407 1.4730 + 1.5320 1.5567 1.5670 1.6004 1.6161 1.6370 1.6588 1.6649 + 1.6792 1.6922 1.7019 1.7290 1.7442 1.7785 1.8038 1.8206 + 1.8463 1.8592 1.8657 1.8801 1.9256 1.9303 1.9352 1.9763 + 1.9905 1.9999 2.0318 2.0623 2.0738 2.0976 2.1195 2.1340 + 2.1708 2.1755 2.2038 2.2412 2.2509 2.3081 2.3239 2.3402 + 2.3489 2.3595 2.3810 2.4081 2.4134 2.4324 2.4706 2.4909 + 2.5242 2.5288 2.5344 2.5703 2.5789 2.6197 2.6327 2.6457 + 2.6783 2.7004 2.7108 2.7272 2.7470 2.7640 2.7676 2.7796 + 2.7854 2.8163 2.8247 2.8495 2.8621 2.9005 2.9335 2.9447 + 2.9571 2.9847 3.0091 3.0743 3.0851 3.1253 3.1311 3.1413 + 3.1759 3.1928 3.2135 3.2358 3.2498 3.2887 3.3204 3.3354 + 3.3495 3.3607 3.3838 3.4010 3.4182 3.4446 3.4899 3.4997 + 3.5400 3.5872 3.6038 3.6303 3.6466 3.6855 3.7381 3.7772 + 3.8276 3.8367 3.8888 3.9441 3.9601 3.9770 4.0170 4.0688 + 4.0981 4.1570 4.1779 4.1905 4.2075 4.2850 4.3456 4.4296 + 4.5564 4.5711 4.6222 4.6485 4.6680 4.7365 4.8113 4.8372 + 4.8615 4.9100 4.9446 4.9506 4.9671 5.0854 5.2058 5.3481 + 5.3996 5.4350 5.4975 5.5422 5.5608 5.5719 5.8366 5.8744 + 5.9297 5.9551 6.0052 6.2174 6.3451 6.3891 6.3964 6.4301 + 6.4376 6.4577 6.5336 6.5462 6.7772 6.8382 6.8725 6.8764 + 7.0609 7.1011 7.1991 7.2350 7.3509 8.1516 22.3656 22.5011 + 22.5822 22.6172 43.5020 43.8705 43.8908 + + Beta MOs + -- Occupied -- +-19.3015 -19.2901 -19.2485 -10.3276 -10.2977 -10.2914 -10.2836 -1.2205 + -1.1271 -0.9834 -0.9011 -0.8171 -0.7242 -0.6809 -0.6222 -0.5923 + -0.5796 -0.5525 -0.5447 -0.5285 -0.5089 -0.4903 -0.4612 -0.4465 + -0.4283 -0.4086 -0.3872 -0.3708 -0.3626 + -- Virtual -- + -0.0143 0.0996 0.1074 0.1239 0.1459 0.1491 0.1615 0.1786 + 0.1939 0.1963 0.2025 0.2088 0.2209 0.2440 0.2663 0.2844 + 0.3018 0.3118 0.3138 0.3366 0.3559 0.3840 0.3894 0.4225 + 0.4406 0.4428 0.4559 0.4680 0.4761 0.4797 0.4864 0.5004 + 0.5043 0.5157 0.5200 0.5279 0.5370 0.5477 0.5591 0.5690 + 0.5865 0.5945 0.6005 0.6205 0.6457 0.6543 0.6704 0.6760 + 0.6988 0.7159 0.7384 0.7629 0.7809 0.7901 0.8491 0.8564 + 0.8943 0.9011 0.9190 0.9382 0.9488 0.9707 0.9829 1.0410 + 1.0525 1.0994 1.1079 1.1647 1.1912 1.2101 1.2152 1.2488 + 1.2654 1.2789 1.2814 1.2897 1.3194 1.3744 1.4227 1.4427 + 1.4734 1.5348 1.5599 1.5780 1.6193 1.6363 1.6399 1.6622 + 1.6673 1.6839 1.6961 1.7032 1.7299 1.7469 1.7828 1.8053 + 1.8238 1.8483 1.8635 1.8687 1.8820 1.9290 1.9328 1.9388 + 1.9800 1.9918 2.0030 2.0351 2.0639 2.0764 2.1035 2.1236 + 2.1415 2.1732 2.1807 2.2062 2.2434 2.2584 2.3111 2.3260 + 2.3454 2.3518 2.3616 2.3840 2.4107 2.4224 2.4372 2.4729 + 2.4945 2.5270 2.5332 2.5361 2.5716 2.5832 2.6229 2.6337 + 2.6521 2.6858 2.7027 2.7196 2.7297 2.7482 2.7674 2.7710 + 2.7849 2.7901 2.8179 2.8287 2.8533 2.8715 2.9066 2.9388 + 2.9520 2.9685 2.9880 3.0115 3.0815 3.0925 3.1333 3.1434 + 3.1624 3.1800 3.1978 3.2244 3.2384 3.2652 3.2964 3.3264 + 3.3463 3.3583 3.3695 3.3927 3.4102 3.4349 3.4478 3.4945 + 3.5081 3.5466 3.5936 3.6130 3.6347 3.6519 3.6939 3.7471 + 3.7887 3.8294 3.8401 3.9005 3.9548 3.9631 3.9787 4.0243 + 4.0727 4.1065 4.1651 4.1865 4.1927 4.2167 4.2936 4.3505 + 4.4315 4.5648 4.5773 4.6248 4.6523 4.6704 4.7377 4.8179 + 4.8448 4.8633 4.9119 4.9460 4.9518 4.9689 5.0921 5.2092 + 5.3482 5.4021 5.4351 5.5001 5.5467 5.5611 5.5753 5.8367 + 5.8745 5.9315 5.9576 6.0053 6.2195 6.3539 6.3895 6.4001 + 6.4335 6.4410 6.4621 6.5384 6.5465 6.7774 6.8398 6.8735 + 6.8803 7.0611 7.1045 7.2023 7.2351 7.3550 8.1530 22.3812 + 22.5028 22.5822 22.6180 43.5028 43.8706 43.8930 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336430 0.003032 + 2 O -0.319060 0.080544 + 3 H 0.332611 -0.000010 + 4 H 0.318671 0.003666 + 5 C -0.432631 0.910148 + 6 C -0.135661 -0.054564 + 7 C -0.269043 0.015895 + 8 C 0.007114 -0.001392 + 9 O -0.475303 0.001775 + 10 H 0.164904 -0.018786 + 11 H 0.168237 -0.020033 + 12 H 0.115299 0.017511 + 13 H 0.125681 0.062428 + 14 H 0.134533 0.000036 + 15 H 0.094347 -0.000713 + 16 H 0.096360 0.000034 + 17 H 0.102179 0.000384 + 18 H 0.308192 0.000045 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1465 Y 1.6585 Z 0.1698 + Tot 1.6736 + Quadrupole Moments (Debye-Ang) + XX -47.8111 XY -0.9758 YY -43.5509 + XZ -11.7441 YZ -1.9934 ZZ -42.3731 + Octopole Moments (Debye-Ang^2) + XXX -20.4508 XXY 5.4641 XYY -0.0679 + YYY -4.9344 XXZ 1.9245 XYZ 2.6415 + YYZ 0.4961 XZZ -7.0200 YZZ -2.9442 + ZZZ 3.6290 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1108.9469 XXXY 56.9130 XXYY -223.8229 + XYYY 2.9918 YYYY -310.4415 XXXZ -137.2827 + XXYZ -20.5986 XYYZ -5.1104 YYYZ -4.3378 + XXZZ -186.0081 XYZZ 6.7672 YYZZ -63.9857 + XZZZ -14.1971 YZZZ -9.4546 ZZZZ -122.1469 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0023044 0.0053213 0.0042913 0.0002807 -0.0022707 -0.0021605 + 2 -0.0019229 0.0104372 0.0003280 -0.0014060 -0.0027815 -0.0010903 + 3 0.0060400 -0.0015714 -0.0037731 0.0016777 -0.0003609 -0.0003412 + 7 8 9 10 11 12 + 1 -0.0002411 0.0001612 -0.0002163 -0.0006326 -0.0010662 0.0004336 + 2 -0.0006300 -0.0002442 0.0001766 -0.0011627 -0.0010665 -0.0014845 + 3 -0.0002132 0.0000580 0.0000178 -0.0006763 0.0003503 0.0001978 + 13 14 15 16 17 18 + 1 -0.0021891 0.0003584 -0.0001020 0.0001142 0.0002991 -0.0000768 + 2 0.0022598 -0.0009821 -0.0001318 -0.0001154 -0.0001983 0.0000147 + 3 -0.0009855 -0.0007996 0.0001836 0.0000719 0.0000212 0.0001028 + Max gradient component = 1.044E-02 + RMS gradient = 2.204E-03 + Gradient time: CPU 127.90 s wall 8.05 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.579035 |G| = 0.012381 G.D1 = -0.012381 + IRC --- Point 2 E = -384.580483 |G| = 0.016198 G.D1 = -0.006835 + IRC --- Angle(G1/G2) = 65.04 Deg. Curvature = 0.0370 + IRC --- Minimum along SD direction = 0.334853 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.161281 + IRC --- chosen bisector length : B_len = 0.080640 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3618975314 -1.1393414951 0.4455521909 + 2 O -2.6816675186 -0.2204933289 -0.5512815727 + 3 H -3.0636047716 -0.9616276951 1.1158699600 + 4 H -2.0169141939 0.5296685234 -0.3555085037 + 5 C -0.8487401604 1.6938136295 0.0363484855 + 6 C 0.2468485725 0.8002412878 0.4872834506 + 7 C 0.8279306140 -0.1010302695 -0.5979845800 + 8 C 2.0472138727 -0.8731132819 -0.1194459587 + 9 O 3.1099803513 -0.0344738534 0.2949377141 + 10 H -0.8233707614 2.1148276925 -0.9602725528 + 11 H -1.4626772222 2.2029146684 0.7674229042 + 12 H -0.0823813268 0.1840280621 1.3309438425 + 13 H 1.0374307079 1.4484209758 0.8765895748 + 14 H 0.0736341026 -0.8159146406 -0.9386252574 + 15 H 1.1036120093 0.5039154026 -1.4699616543 + 16 H 1.7888712993 -1.4744131104 0.7547914943 + 17 H 2.3803332640 -1.5647316971 -0.9021259612 + 18 H 3.4197239394 0.4598651413 -0.4658655325 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.69435243 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6475 shell pairs + There are 35249 function pairs ( 44397 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5773082749 1.94e-04 + 2 -384.5787027357 5.53e-05 + 3 -384.5787916159 4.06e-05 + 4 -384.5788455133 9.34e-06 + 5 -384.5788517117 5.32e-06 + 6 -384.5788535301 2.44e-06 + 7 -384.5788541586 6.19e-07 + 8 -384.5788542265 1.64e-07 + 9 -384.5788542292 8.01e-08 + 10 -384.5788542297 3.51e-08 + 11 -384.5788542298 1.70e-08 + 12 -384.5788542298 7.98e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 530.58s wall 34.00s + = 0.755400075 + SCF energy in the final basis set = -384.5788542298 + Total energy in the final basis set = -384.5788542298 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3011 -19.2909 -19.2487 -10.3276 -10.3091 -10.2908 -10.2837 -1.2329 + -1.1273 -0.9711 -0.9103 -0.8311 -0.7378 -0.6912 -0.6282 -0.5937 + -0.5881 -0.5572 -0.5500 -0.5347 -0.5154 -0.4982 -0.4692 -0.4509 + -0.4337 -0.4104 -0.3896 -0.3680 -0.3641 -0.3032 + -- Virtual -- + 0.1005 0.1084 0.1248 0.1483 0.1505 0.1626 0.1780 0.1929 + 0.1957 0.2023 0.2084 0.2193 0.2437 0.2617 0.2811 0.2977 + 0.3092 0.3121 0.3285 0.3427 0.3826 0.3859 0.4182 0.4373 + 0.4410 0.4490 0.4637 0.4674 0.4743 0.4835 0.4979 0.5005 + 0.5099 0.5133 0.5254 0.5362 0.5405 0.5559 0.5659 0.5818 + 0.5924 0.5986 0.6189 0.6435 0.6530 0.6676 0.6737 0.6970 + 0.7164 0.7370 0.7620 0.7683 0.7834 0.8477 0.8535 0.8931 + 0.8997 0.9157 0.9341 0.9449 0.9650 0.9771 1.0392 1.0501 + 1.0959 1.0968 1.1571 1.1910 1.2075 1.2122 1.2429 1.2631 + 1.2766 1.2783 1.2905 1.3167 1.3717 1.4185 1.4401 1.4731 + 1.5318 1.5564 1.5672 1.6019 1.6153 1.6366 1.6584 1.6640 + 1.6783 1.6924 1.7049 1.7352 1.7450 1.7806 1.8036 1.8239 + 1.8463 1.8599 1.8814 1.8888 1.9268 1.9323 1.9378 1.9775 + 1.9917 2.0007 2.0339 2.0599 2.0737 2.1006 2.1240 2.1373 + 2.1727 2.1788 2.2042 2.2359 2.2557 2.3123 2.3255 2.3412 + 2.3495 2.3629 2.3931 2.4097 2.4187 2.4336 2.4729 2.4924 + 2.5294 2.5337 2.5379 2.5736 2.5805 2.6268 2.6315 2.6418 + 2.6774 2.6936 2.7119 2.7161 2.7471 2.7666 2.7746 2.7767 + 2.7844 2.8175 2.8266 2.8534 2.8670 2.9051 2.9332 2.9407 + 2.9570 2.9865 3.0136 3.0748 3.0860 3.1261 3.1320 3.1405 + 3.1762 3.1952 3.2169 3.2362 3.2498 3.2889 3.3190 3.3362 + 3.3501 3.3629 3.3844 3.4000 3.4177 3.4444 3.4896 3.4992 + 3.5414 3.5885 3.6049 3.6307 3.6472 3.6852 3.7386 3.7739 + 3.8042 3.8375 3.8859 3.9437 3.9597 3.9769 4.0175 4.0688 + 4.1008 4.1584 4.1804 4.2070 4.2492 4.2880 4.3482 4.4318 + 4.5619 4.5736 4.6248 4.6496 4.6680 4.7378 4.8105 4.8382 + 4.8516 4.9011 4.9245 4.9491 4.9660 5.0831 5.1685 5.3480 + 5.3951 5.4350 5.4776 5.5590 5.5606 5.5927 5.8362 5.8745 + 5.9751 6.0049 6.0191 6.1683 6.2883 6.3880 6.3944 6.4539 + 6.4624 6.4795 6.5369 6.5461 6.7771 6.8484 6.8734 6.8848 + 7.0608 7.1559 7.2077 7.2346 7.3731 8.2854 22.3735 22.5030 + 22.5847 22.6239 43.5353 43.8709 43.9240 + + Beta MOs + -- Occupied -- +-19.3010 -19.2873 -19.2486 -10.3276 -10.2987 -10.2912 -10.2835 -1.2284 + -1.1272 -0.9645 -0.9020 -0.8179 -0.7251 -0.6822 -0.6210 -0.5925 + -0.5801 -0.5524 -0.5451 -0.5291 -0.5110 -0.4908 -0.4615 -0.4472 + -0.4287 -0.4089 -0.3792 -0.3627 -0.3621 + -- Virtual -- + -0.0174 0.1008 0.1087 0.1286 0.1485 0.1513 0.1656 0.1820 + 0.1942 0.1968 0.2025 0.2088 0.2207 0.2440 0.2659 0.2849 + 0.3006 0.3107 0.3147 0.3357 0.3570 0.3838 0.3895 0.4219 + 0.4398 0.4427 0.4559 0.4644 0.4717 0.4774 0.4861 0.5006 + 0.5039 0.5142 0.5197 0.5271 0.5373 0.5452 0.5574 0.5683 + 0.5847 0.5952 0.6004 0.6199 0.6462 0.6543 0.6689 0.6759 + 0.6985 0.7178 0.7390 0.7646 0.7790 0.7900 0.8494 0.8587 + 0.8952 0.9008 0.9184 0.9384 0.9490 0.9708 0.9819 1.0412 + 1.0524 1.0994 1.1069 1.1644 1.1938 1.2103 1.2143 1.2496 + 1.2665 1.2791 1.2812 1.2929 1.3209 1.3740 1.4220 1.4423 + 1.4734 1.5347 1.5595 1.5776 1.6192 1.6367 1.6397 1.6619 + 1.6658 1.6836 1.6957 1.7068 1.7366 1.7474 1.7856 1.8052 + 1.8273 1.8484 1.8649 1.8825 1.8918 1.9292 1.9349 1.9419 + 1.9813 1.9931 2.0037 2.0376 2.0619 2.0765 2.1058 2.1275 + 2.1424 2.1744 2.1865 2.2079 2.2381 2.2633 2.3152 2.3274 + 2.3462 2.3524 2.3653 2.3963 2.4115 2.4283 2.4388 2.4751 + 2.4956 2.5322 2.5362 2.5409 2.5760 2.5838 2.6303 2.6330 + 2.6467 2.6849 2.6970 2.7172 2.7218 2.7481 2.7681 2.7794 + 2.7837 2.7889 2.8188 2.8303 2.8584 2.8752 2.9111 2.9399 + 2.9501 2.9650 2.9896 3.0165 3.0818 3.0937 3.1344 3.1432 + 3.1608 3.1805 3.2001 3.2273 3.2393 3.2646 3.2959 3.3248 + 3.3470 3.3589 3.3707 3.3946 3.4094 3.4338 3.4476 3.4950 + 3.5062 3.5480 3.5949 3.6136 3.6347 3.6529 3.6937 3.7479 + 3.7834 3.8074 3.8409 3.8981 3.9544 3.9630 3.9786 4.0252 + 4.0727 4.1094 4.1665 4.1887 4.2163 4.2514 4.2965 4.3532 + 4.4336 4.5697 4.5800 4.6273 4.6536 4.6705 4.7389 4.8168 + 4.8445 4.8552 4.9034 4.9269 4.9502 4.9679 5.0892 5.1731 + 5.3482 5.3980 5.4352 5.4829 5.5607 5.5627 5.5967 5.8363 + 5.8746 5.9778 6.0051 6.0228 6.1701 6.3008 6.3884 6.3995 + 6.4568 6.4665 6.4838 6.5429 6.5464 6.7773 6.8502 6.8738 + 6.8913 7.0609 7.1597 7.2120 7.2347 7.3776 8.2872 22.3886 + 22.5048 22.5847 22.6247 43.5364 43.8710 43.9266 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334673 0.006709 + 2 O -0.321680 0.101433 + 3 H 0.332679 -0.000123 + 4 H 0.316364 -0.001579 + 5 C -0.430256 0.889603 + 6 C -0.134363 -0.051930 + 7 C -0.269457 0.015246 + 8 C 0.007234 -0.001420 + 9 O -0.475361 0.001724 + 10 H 0.164604 -0.017810 + 11 H 0.168422 -0.019164 + 12 H 0.114814 0.016926 + 13 H 0.125466 0.060559 + 14 H 0.135114 0.000085 + 15 H 0.094323 -0.000697 + 16 H 0.096433 0.000041 + 17 H 0.102184 0.000354 + 18 H 0.308153 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1802 Y 1.6975 Z 0.1983 + Tot 1.7185 + Quadrupole Moments (Debye-Ang) + XX -47.9109 XY -0.9780 YY -43.4552 + XZ -11.8224 YZ -1.9723 ZZ -42.3803 + Octopole Moments (Debye-Ang^2) + XXX -20.2827 XXY 5.5274 XYY -0.0556 + YYY -4.3241 XXZ 2.1816 XYZ 2.6003 + YYZ 0.5560 XZZ -6.9419 YZZ -2.8377 + ZZZ 3.8392 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1109.3725 XXXY 56.8045 XXYY -223.6284 + XYYY 2.6165 YYYY -308.2823 XXXZ -138.1873 + XXYZ -20.6776 XYYZ -5.1437 YYYZ -4.6001 + XXZZ -185.9961 XYZZ 6.6696 YYZZ -63.6502 + XZZZ -14.5227 YZZZ -9.7424 ZZZZ -121.3318 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0147618 -0.0072631 -0.0160565 0.0148138 -0.0015112 0.0014889 + 2 0.0078847 -0.0210697 0.0065031 0.0127943 0.0008890 -0.0007333 + 3 -0.0283288 0.0096098 0.0135049 0.0071981 -0.0007123 0.0002512 + 7 8 9 10 11 12 + 1 -0.0001575 -0.0001825 -0.0001710 -0.0009616 -0.0004090 0.0002767 + 2 -0.0004812 0.0001256 -0.0000374 -0.0020745 -0.0018944 -0.0013641 + 3 0.0000695 -0.0000531 0.0002979 0.0013241 -0.0009450 0.0004713 + 13 14 15 16 17 18 + 1 -0.0051041 0.0003028 -0.0001230 0.0001252 0.0001877 -0.0000173 + 2 0.0004218 -0.0007916 -0.0000992 -0.0001582 -0.0000688 0.0001540 + 3 -0.0022823 -0.0006673 0.0001763 0.0001232 0.0001057 -0.0001433 + Max gradient component = 2.833E-02 + RMS gradient = 6.995E-03 + Gradient time: CPU 147.86 s wall 9.43 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.580483 G.B = -0.008708 + IRC --- bisector search: b = 0.080640 E = -384.578854 G.B = 0.047729 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.214813416699287E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3667975212 -1.1465175308 0.4628099675 + 2 O -2.6797679711 -0.2066939244 -0.5583102074 + 3 H -3.0560613729 -0.9637666328 1.1078479601 + 4 H -2.0313599473 0.5160189958 -0.3612901356 + 5 C -0.8452864140 1.6984554412 0.0378688249 + 6 C 0.2465110230 0.8027170331 0.4879860472 + 7 C 0.8274210939 -0.1007305300 -0.5979709386 + 8 C 2.0473551971 -0.8733861703 -0.1195017078 + 9 O 3.1096343952 -0.0342732801 0.2947868035 + 10 H -0.8229015087 2.1161455332 -0.9630898518 + 11 H -1.4637693041 2.2046796438 0.7699144902 + 12 H -0.0829347541 0.1848462814 1.3300313257 + 13 H 1.0454205147 1.4476468024 0.8800339187 + 14 H 0.0738762974 -0.8164354332 -0.9390504438 + 15 H 1.1035694346 0.5037178263 -1.4701245795 + 16 H 1.7889318382 -1.4744869901 0.7547453488 + 17 H 2.3807713096 -1.5651341864 -0.9022470046 + 18 H 3.4197129365 0.4597531324 -0.4657717739 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.22526799 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6474 shell pairs + There are 35246 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5793994687 1.65e-04 + 2 -384.5804248796 4.65e-05 + 3 -384.5804911260 3.36e-05 + 4 -384.5805276875 7.91e-06 + 5 -384.5805317563 4.78e-06 + 6 -384.5805330184 1.93e-06 + 7 -384.5805333866 4.65e-07 + 8 -384.5805334209 1.36e-07 + 9 -384.5805334226 7.14e-08 + 10 -384.5805334230 3.27e-08 + 11 -384.5805334231 1.64e-08 + 12 -384.5805334231 7.70e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 538.09s wall 34.00s + = 0.755089586 + SCF energy in the final basis set = -384.5805334231 + Total energy in the final basis set = -384.5805334231 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3014 -19.2928 -19.2486 -10.3276 -10.3084 -10.2909 -10.2837 -1.2254 + -1.1273 -0.9862 -0.9097 -0.8305 -0.7370 -0.6905 -0.6285 -0.5935 + -0.5871 -0.5569 -0.5496 -0.5343 -0.5130 -0.4978 -0.4691 -0.4505 + -0.4333 -0.4102 -0.3936 -0.3741 -0.3642 -0.3038 + -- Virtual -- + 0.0997 0.1073 0.1209 0.1449 0.1487 0.1595 0.1759 0.1925 + 0.1957 0.2024 0.2085 0.2193 0.2437 0.2626 0.2810 0.2990 + 0.3094 0.3120 0.3289 0.3420 0.3827 0.3858 0.4188 0.4376 + 0.4417 0.4497 0.4662 0.4705 0.4767 0.4834 0.4978 0.5006 + 0.5094 0.5148 0.5260 0.5359 0.5425 0.5576 0.5666 0.5828 + 0.5920 0.5986 0.6195 0.6431 0.6529 0.6689 0.6738 0.6972 + 0.7148 0.7367 0.7603 0.7698 0.7835 0.8471 0.8523 0.8921 + 0.9000 0.9160 0.9341 0.9450 0.9648 0.9776 1.0389 1.0502 + 1.0965 1.0969 1.1572 1.1889 1.2073 1.2130 1.2423 1.2622 + 1.2764 1.2782 1.2881 1.3153 1.3719 1.4193 1.4405 1.4730 + 1.5319 1.5566 1.5670 1.6007 1.6160 1.6369 1.6588 1.6648 + 1.6791 1.6923 1.7026 1.7299 1.7444 1.7790 1.8038 1.8212 + 1.8464 1.8597 1.8689 1.8805 1.9260 1.9305 1.9354 1.9766 + 1.9906 2.0000 2.0322 2.0620 2.0739 2.0981 2.1203 2.1348 + 2.1715 2.1753 2.2037 2.2404 2.2515 2.3087 2.3241 2.3404 + 2.3490 2.3599 2.3830 2.4083 2.4141 2.4325 2.4709 2.4911 + 2.5255 2.5294 2.5346 2.5708 2.5789 2.6208 2.6329 2.6449 + 2.6784 2.6996 2.7111 2.7249 2.7470 2.7648 2.7680 2.7789 + 2.7852 2.8165 2.8248 2.8499 2.8627 2.9010 2.9335 2.9440 + 2.9567 2.9850 3.0097 3.0744 3.0852 3.1255 3.1312 3.1412 + 3.1759 3.1931 3.2139 3.2358 3.2498 3.2887 3.3202 3.3355 + 3.3496 3.3610 3.3839 3.4008 3.4181 3.4446 3.4899 3.4996 + 3.5402 3.5874 3.6039 3.6303 3.6467 3.6855 3.7382 3.7767 + 3.8242 3.8368 3.8882 3.9440 3.9600 3.9770 4.0169 4.0688 + 4.0984 4.1572 4.1783 4.1973 4.2094 4.2854 4.3460 4.4299 + 4.5573 4.5714 4.6226 4.6487 4.6679 4.7367 4.8111 4.8374 + 4.8598 4.9086 4.9427 4.9501 4.9657 5.0852 5.2000 5.3481 + 5.3999 5.4350 5.4949 5.5429 5.5608 5.5748 5.8365 5.8744 + 5.9390 5.9654 6.0052 6.2083 6.3369 6.3890 6.3961 6.4325 + 6.4409 6.4608 6.5341 6.5462 6.7772 6.8399 6.8729 6.8775 + 7.0609 7.1096 7.1997 7.2350 7.3531 8.1712 22.3668 22.5014 + 22.5826 22.6182 43.5070 43.8706 43.8964 + + Beta MOs + -- Occupied -- +-19.3014 -19.2897 -19.2485 -10.3276 -10.2979 -10.2913 -10.2835 -1.2215 + -1.1272 -0.9805 -0.9013 -0.8172 -0.7243 -0.6811 -0.6220 -0.5923 + -0.5796 -0.5524 -0.5448 -0.5286 -0.5091 -0.4904 -0.4613 -0.4466 + -0.4283 -0.4087 -0.3860 -0.3695 -0.3626 + -- Virtual -- + -0.0147 0.1001 0.1078 0.1247 0.1466 0.1492 0.1617 0.1789 + 0.1940 0.1963 0.2025 0.2088 0.2208 0.2440 0.2662 0.2845 + 0.3016 0.3116 0.3139 0.3365 0.3560 0.3840 0.3894 0.4224 + 0.4405 0.4428 0.4559 0.4675 0.4754 0.4794 0.4863 0.5004 + 0.5042 0.5155 0.5199 0.5278 0.5370 0.5473 0.5588 0.5689 + 0.5861 0.5946 0.6004 0.6204 0.6458 0.6543 0.6702 0.6760 + 0.6987 0.7162 0.7385 0.7631 0.7806 0.7900 0.8491 0.8568 + 0.8944 0.9011 0.9189 0.9382 0.9488 0.9707 0.9828 1.0410 + 1.0525 1.0994 1.1077 1.1646 1.1916 1.2101 1.2151 1.2489 + 1.2656 1.2789 1.2814 1.2902 1.3195 1.3743 1.4226 1.4426 + 1.4734 1.5348 1.5598 1.5780 1.6193 1.6364 1.6399 1.6622 + 1.6671 1.6840 1.6960 1.7039 1.7310 1.7470 1.7834 1.8053 + 1.8244 1.8484 1.8645 1.8712 1.8824 1.9291 1.9332 1.9391 + 1.9803 1.9919 2.0031 2.0355 2.0637 2.0765 2.1038 2.1242 + 2.1418 2.1736 2.1811 2.2063 2.2426 2.2591 2.3117 2.3261 + 2.3456 2.3520 2.3620 2.3860 2.4108 2.4234 2.4373 2.4732 + 2.4946 2.5282 2.5336 2.5365 2.5722 2.5832 2.6240 2.6340 + 2.6513 2.6859 2.7020 2.7199 2.7271 2.7482 2.7676 2.7721 + 2.7844 2.7899 2.8180 2.8288 2.8538 2.8720 2.9071 2.9389 + 2.9519 2.9676 2.9882 3.0122 3.0816 3.0926 3.1334 3.1434 + 3.1621 3.1801 3.1981 3.2248 3.2385 3.2651 3.2963 3.3262 + 3.3464 3.3583 3.3697 3.3929 3.4100 3.4348 3.4478 3.4946 + 3.5078 3.5468 3.5938 3.6131 3.6347 3.6520 3.6939 3.7473 + 3.7881 3.8260 3.8402 3.8999 3.9547 3.9631 3.9787 4.0244 + 4.0727 4.1069 4.1653 4.1868 4.2005 4.2177 4.2940 4.3509 + 4.4318 4.5656 4.5776 4.6252 4.6525 4.6704 4.7378 4.8177 + 4.8450 4.8617 4.9105 4.9443 4.9512 4.9675 5.0918 5.2035 + 5.3482 5.4025 5.4351 5.4980 5.5472 5.5610 5.5783 5.8367 + 5.8745 5.9410 5.9680 6.0053 6.2102 6.3466 6.3893 6.4000 + 6.4358 6.4441 6.4651 6.5391 6.5465 6.7774 6.8415 6.8736 + 6.8819 7.0611 7.1131 7.2030 7.2350 7.3573 8.1727 22.3824 + 22.5031 22.5826 22.6190 43.5079 43.8707 43.8986 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336446 0.003466 + 2 O -0.319704 0.083414 + 3 H 0.332835 -0.000022 + 4 H 0.318608 0.002971 + 5 C -0.432330 0.907343 + 6 C -0.135456 -0.054176 + 7 C -0.269102 0.015801 + 8 C 0.007125 -0.001396 + 9 O -0.475313 0.001768 + 10 H 0.164885 -0.018639 + 11 H 0.168288 -0.019904 + 12 H 0.115237 0.017427 + 13 H 0.125655 0.062154 + 14 H 0.134634 0.000044 + 15 H 0.094342 -0.000710 + 16 H 0.096375 0.000035 + 17 H 0.102182 0.000380 + 18 H 0.308187 0.000045 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1522 Y 1.6655 Z 0.1744 + Tot 1.6815 + Quadrupole Moments (Debye-Ang) + XX -47.8282 XY -0.9780 YY -43.5361 + XZ -11.7570 YZ -1.9906 ZZ -42.3738 + Octopole Moments (Debye-Ang^2) + XXX -20.4169 XXY 5.4769 XYY -0.0652 + YYY -4.8382 XXZ 1.9679 XYZ 2.6370 + YYZ 0.5055 XZZ -7.0088 YZZ -2.9279 + ZZZ 3.6624 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1109.0389 XXXY 56.8904 XXYY -223.7948 + XYYY 2.9291 YYYY -310.1101 XXXZ -137.4363 + XXYZ -20.6156 XYYZ -5.1170 YYYZ -4.3781 + XXZZ -186.0026 XYZZ 6.7532 YYZZ -63.9330 + XZZZ -14.2514 YZZZ -9.4997 ZZZZ -122.0196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0006032 0.0030285 0.0009402 0.0028493 -0.0022035 -0.0016094 + 2 -0.0006959 0.0054669 0.0013594 0.0011382 -0.0022714 -0.0010384 + 3 0.0007852 -0.0001700 -0.0009331 0.0026411 -0.0004291 -0.0002522 + 7 8 9 10 11 12 + 1 -0.0002288 0.0001097 -0.0002094 -0.0006771 -0.0009622 0.0004095 + 2 -0.0006065 -0.0001886 0.0001439 -0.0012947 -0.0011868 -0.0014673 + 3 -0.0001697 0.0000411 0.0000598 -0.0003730 0.0001561 0.0002396 + 13 14 15 16 17 18 + 1 -0.0026244 0.0003495 -0.0001055 0.0001159 0.0002826 -0.0000680 + 2 0.0019869 -0.0009536 -0.0001271 -0.0001219 -0.0001790 0.0000358 + 3 -0.0011782 -0.0007797 0.0001826 0.0000798 0.0000339 0.0000658 + Max gradient component = 5.467E-03 + RMS gradient = 1.334E-03 + Gradient time: CPU 144.20 s wall 9.10 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 5 E= -384.580533 |G|= 0.009805 S_lin= 0.5262 S_tot= 0.5761 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3716805286 -1.1408833882 0.4564532592 + 2 O -2.7042861444 -0.2509523628 -0.5569339538 + 3 H -3.0636730199 -0.9747716692 1.1154021956 + 4 H -2.0544268248 0.5068047431 -0.3826716997 + 5 C -0.8274473178 1.7168437996 0.0413426597 + 6 C 0.2595402033 0.8111234206 0.4900276271 + 7 C 0.8292736259 -0.0958206660 -0.5965969998 + 8 C 2.0464672925 -0.8718595406 -0.1198347346 + 9 O 3.1113298159 -0.0354382165 0.2943027512 + 10 H -0.8174195168 2.1266270623 -0.9600705075 + 11 H -1.4559798380 2.2142874754 0.7686506204 + 12 H -0.0862496045 0.1967248873 1.3280918766 + 13 H 1.0666671467 1.4315611758 0.8895721590 + 14 H 0.0710467132 -0.8087154061 -0.9327382372 + 15 H 1.1044232925 0.5047464889 -1.4716027781 + 16 H 1.7879931969 -1.4734999447 0.7540989584 + 17 H 2.3784836747 -1.5636850289 -0.9025210664 + 18 H 3.4202630801 0.4594631813 -0.4663040866 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.99508771 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6471 shell pairs + There are 35211 function pairs ( 44349 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5790428272 1.77e-04 + 2 -384.5804202070 3.33e-05 + 3 -384.5804953505 2.03e-05 + 4 -384.5805071325 9.36e-06 + 5 -384.5805103109 3.22e-06 + 6 -384.5805107356 9.30e-07 + 7 -384.5805108062 3.23e-07 + 8 -384.5805108195 1.34e-07 + 9 -384.5805108217 5.82e-08 + 10 -384.5805108222 2.52e-08 + 11 -384.5805108223 1.33e-08 + 12 -384.5805108223 5.48e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 550.53s wall 35.00s + = 0.755192050 + SCF energy in the final basis set = -384.5805108223 + Total energy in the final basis set = -384.5805108223 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.2999 -19.2924 -19.2487 -10.3275 -10.3087 -10.2902 -10.2835 -1.2372 + -1.1273 -0.9747 -0.9095 -0.8301 -0.7371 -0.6908 -0.6322 -0.5934 + -0.5882 -0.5578 -0.5500 -0.5346 -0.5166 -0.4979 -0.4691 -0.4506 + -0.4331 -0.4101 -0.3894 -0.3682 -0.3643 -0.3032 + -- Virtual -- + 0.1018 0.1093 0.1248 0.1485 0.1510 0.1642 0.1783 0.1928 + 0.1960 0.2035 0.2083 0.2193 0.2432 0.2588 0.2787 0.2981 + 0.3084 0.3123 0.3298 0.3421 0.3825 0.3845 0.4169 0.4378 + 0.4410 0.4480 0.4638 0.4676 0.4763 0.4836 0.4986 0.5015 + 0.5095 0.5140 0.5257 0.5363 0.5412 0.5568 0.5662 0.5810 + 0.5942 0.5998 0.6173 0.6451 0.6533 0.6674 0.6727 0.6981 + 0.7160 0.7339 0.7575 0.7689 0.7813 0.8427 0.8527 0.8936 + 0.9018 0.9152 0.9325 0.9400 0.9650 0.9756 1.0377 1.0485 + 1.0926 1.0945 1.1582 1.1900 1.2047 1.2109 1.2406 1.2635 + 1.2764 1.2778 1.2903 1.3172 1.3718 1.4162 1.4386 1.4722 + 1.5305 1.5550 1.5652 1.5834 1.6158 1.6372 1.6570 1.6642 + 1.6785 1.6923 1.7009 1.7328 1.7446 1.7798 1.8043 1.8231 + 1.8487 1.8628 1.8843 1.8921 1.9255 1.9327 1.9347 1.9778 + 1.9897 1.9990 2.0312 2.0601 2.0744 2.0975 2.1233 2.1360 + 2.1742 2.1774 2.1974 2.2404 2.2518 2.3148 2.3251 2.3366 + 2.3482 2.3627 2.3862 2.4041 2.4102 2.4326 2.4704 2.4864 + 2.5212 2.5327 2.5360 2.5742 2.5782 2.6228 2.6339 2.6474 + 2.6727 2.6949 2.7081 2.7221 2.7472 2.7692 2.7708 2.7783 + 2.7871 2.8148 2.8233 2.8558 2.8609 2.9046 2.9309 2.9381 + 2.9505 2.9858 3.0146 3.0746 3.0860 3.1213 3.1269 3.1379 + 3.1752 3.1853 3.2103 3.2358 3.2468 3.2848 3.3149 3.3283 + 3.3386 3.3568 3.3779 3.3833 3.4105 3.4444 3.4848 3.4958 + 3.5368 3.5901 3.6009 3.6309 3.6488 3.6792 3.7300 3.7668 + 3.8171 3.8373 3.8750 3.9450 3.9609 3.9755 4.0053 4.0698 + 4.0933 4.1548 4.1772 4.2122 4.2557 4.2877 4.3458 4.4289 + 4.5539 4.5719 4.6231 4.6470 4.6705 4.7367 4.8131 4.8408 + 4.8513 4.8996 4.9212 4.9495 4.9660 5.0789 5.1694 5.3481 + 5.3967 5.4351 5.4830 5.5606 5.5647 5.5943 5.8359 5.8742 + 5.9946 6.0054 6.0299 6.1951 6.2742 6.3884 6.3944 6.4559 + 6.4646 6.4809 6.5371 6.5459 6.7775 6.8528 6.8737 6.8871 + 7.0613 7.1669 7.2215 7.2349 7.3802 8.2954 22.3660 22.5008 + 22.5844 22.6232 43.5264 43.8710 43.9157 + + Beta MOs + -- Occupied -- +-19.2998 -19.2895 -19.2486 -10.3275 -10.2983 -10.2906 -10.2834 -1.2335 + -1.1272 -0.9694 -0.9013 -0.8167 -0.7242 -0.6816 -0.6264 -0.5922 + -0.5808 -0.5535 -0.5452 -0.5288 -0.5130 -0.4905 -0.4614 -0.4468 + -0.4281 -0.4088 -0.3812 -0.3634 -0.3626 + -- Virtual -- + -0.0157 0.1019 0.1095 0.1287 0.1486 0.1518 0.1671 0.1824 + 0.1942 0.1969 0.2036 0.2086 0.2207 0.2439 0.2640 0.2825 + 0.3003 0.3104 0.3135 0.3368 0.3575 0.3839 0.3882 0.4212 + 0.4405 0.4428 0.4549 0.4662 0.4697 0.4773 0.4857 0.5009 + 0.5048 0.5152 0.5193 0.5276 0.5373 0.5455 0.5580 0.5683 + 0.5839 0.5966 0.6016 0.6183 0.6479 0.6546 0.6687 0.6744 + 0.6997 0.7177 0.7360 0.7606 0.7797 0.7870 0.8456 0.8557 + 0.8961 0.9031 0.9181 0.9367 0.9439 0.9715 0.9802 1.0399 + 1.0510 1.0967 1.1033 1.1662 1.1927 1.2083 1.2124 1.2472 + 1.2664 1.2775 1.2813 1.2932 1.3211 1.3743 1.4199 1.4404 + 1.4726 1.5340 1.5588 1.5754 1.6159 1.6258 1.6387 1.6596 + 1.6659 1.6831 1.6951 1.7020 1.7341 1.7468 1.7840 1.8058 + 1.8264 1.8506 1.8681 1.8863 1.8938 1.9284 1.9348 1.9381 + 1.9817 1.9911 2.0018 2.0346 2.0619 2.0763 2.1041 2.1263 + 2.1418 2.1758 2.1855 2.2002 2.2426 2.2586 2.3174 2.3270 + 2.3413 2.3512 2.3648 2.3892 2.4105 2.4168 2.4368 2.4728 + 2.4895 2.5245 2.5352 2.5382 2.5756 2.5824 2.6263 2.6348 + 2.6545 2.6795 2.6977 2.7182 2.7237 2.7483 2.7708 2.7771 + 2.7827 2.7909 2.8171 2.8270 2.8600 2.8683 2.9095 2.9411 + 2.9471 2.9541 2.9895 3.0172 3.0832 3.0915 3.1307 3.1411 + 3.1575 3.1792 3.1898 3.2208 3.2377 3.2631 3.2943 3.3247 + 3.3381 3.3510 3.3661 3.3841 3.4008 3.4157 3.4465 3.4908 + 3.5028 3.5424 3.5965 3.6104 3.6355 3.6539 3.6894 3.7419 + 3.7761 3.8191 3.8408 3.8834 3.9545 3.9646 3.9771 4.0142 + 4.0730 4.1020 4.1611 4.1843 4.2227 4.2577 4.2961 4.3507 + 4.4307 4.5628 4.5776 4.6255 4.6506 4.6727 4.7377 4.8202 + 4.8446 4.8567 4.9013 4.9231 4.9506 4.9676 5.0849 5.1734 + 5.3483 5.3996 5.4353 5.4872 5.5608 5.5675 5.5975 5.8361 + 5.8744 5.9976 6.0055 6.0324 6.1979 6.2829 6.3888 6.3986 + 6.4585 6.4675 6.4844 6.5417 6.5463 6.7776 6.8545 6.8740 + 6.8921 7.0615 7.1705 7.2245 7.2350 7.3836 8.2968 22.3818 + 22.5024 22.5844 22.6238 43.5273 43.8711 43.9178 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.333710 0.004956 + 2 O -0.320063 0.080869 + 3 H 0.331512 -0.000042 + 4 H 0.315295 0.001953 + 5 C -0.435118 0.912416 + 6 C -0.133693 -0.056515 + 7 C -0.269075 0.016350 + 8 C 0.006714 -0.001279 + 9 O -0.475470 0.001836 + 10 H 0.166591 -0.019056 + 11 H 0.169263 -0.020458 + 12 H 0.115030 0.018125 + 13 H 0.126711 0.061092 + 14 H 0.134346 -0.000045 + 15 H 0.094705 -0.000705 + 16 H 0.096475 0.000032 + 17 H 0.102222 0.000434 + 18 H 0.308266 0.000036 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1320 Y 1.6716 Z 0.1621 + Tot 1.6846 + Quadrupole Moments (Debye-Ang) + XX -47.7896 XY -1.0422 YY -43.6279 + XZ -11.7395 YZ -2.0399 ZZ -42.3607 + Octopole Moments (Debye-Ang^2) + XXX -20.5088 XXY 5.7591 XYY -0.1630 + YYY -5.0174 XXZ 2.1264 XYZ 2.8306 + YYZ 0.5138 XZZ -7.0156 YZZ -2.8818 + ZZZ 3.6785 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.1507 XXXY 54.1165 XXYY -224.7405 + XYYY 0.4531 YYYY -313.5814 XXXZ -138.7487 + XXYZ -21.3843 XYYZ -5.3662 YYYZ -5.0646 + XXZZ -186.7429 XYZZ 5.9280 YYZZ -64.4413 + XZZZ -14.8320 YZZZ -10.2064 ZZZZ -121.8531 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020959 -0.0064494 -0.0050940 0.0138172 -0.0008612 0.0028746 + 2 0.0130551 -0.0242757 0.0028239 0.0129250 0.0015857 -0.0000143 + 3 -0.0207605 0.0116986 0.0041344 0.0061659 -0.0004664 0.0002926 + 7 8 9 10 11 12 + 1 -0.0000298 -0.0004846 -0.0001857 -0.0012417 -0.0007362 0.0000162 + 2 -0.0001287 0.0001690 0.0001254 -0.0019148 -0.0014708 -0.0008268 + 3 0.0002112 -0.0001325 0.0002301 0.0014009 -0.0008353 0.0002303 + 13 14 15 16 17 18 + 1 -0.0042227 0.0003660 -0.0002142 0.0001976 0.0002517 -0.0000998 + 2 -0.0007701 -0.0008478 -0.0002505 -0.0002325 -0.0000201 0.0000678 + 3 -0.0019278 -0.0006975 0.0001637 0.0000772 0.0002580 -0.0000429 + Max gradient component = 2.428E-02 + RMS gradient = 5.882E-03 + Gradient time: CPU 157.69 s wall 10.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.580533 |G| = 0.009805 G.D1 = -0.009805 + IRC --- Point 2 E = -384.580511 |G| = 0.043221 G.D1 = 0.010100 + IRC --- Angle(G1/G2) = 103.51 Deg. Curvature = 0.1327 + IRC --- Minimum along SD direction = 0.073887 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692027939 -1.1437422637 0.4596787789 + 2 O -2.6918451375 -0.2284947543 -0.5576322922 + 3 H -3.0598107194 -0.9691874957 1.1115690268 + 4 H -2.0427222342 0.5114802374 -0.3718222705 + 5 C -0.8364992286 1.7075131822 0.0395799671 + 6 C 0.2529289390 0.8068578530 0.4889916890 + 7 C 0.8283336144 -0.0983120283 -0.5972941636 + 8 C 2.0469178329 -0.8726341827 -0.1196657502 + 9 O 3.1104695258 -0.0348471047 0.2945483689 + 10 H -0.8202011881 2.1213085268 -0.9616025826 + 11 H -1.4599323674 2.2094122713 0.7692919330 + 12 H -0.0845675838 0.1906974473 1.3290759915 + 13 H 1.0558861847 1.4397233414 0.8847322669 + 14 H 0.0724825003 -0.8126327008 -0.9359411759 + 15 H 1.1039900281 0.5042245251 -1.4708527109 + 16 H 1.7884694821 -1.4740007911 0.7544269497 + 17 H 2.3796444660 -1.5644203601 -0.9023820020 + 18 H 3.4199839263 0.4596103082 -0.4660339806 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.10999529 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6474 shell pairs + There are 35240 function pairs ( 44388 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5805155231 9.04e-05 + 2 -384.5808720790 1.65e-05 + 3 -384.5808918465 9.65e-06 + 4 -384.5808945215 5.07e-06 + 5 -384.5808954405 1.52e-06 + 6 -384.5808955457 4.67e-07 + 7 -384.5808955639 1.64e-07 + 8 -384.5808955673 6.70e-08 + 9 -384.5808955678 3.11e-08 + 10 -384.5808955680 1.41e-08 + 11 -384.5808955680 7.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 533.40s wall 34.00s + = 0.755132275 + SCF energy in the final basis set = -384.5808955680 + Total energy in the final basis set = -384.5808955680 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3007 -19.2926 -19.2486 -10.3275 -10.3086 -10.2905 -10.2836 -1.2310 + -1.1273 -0.9806 -0.9096 -0.8304 -0.7371 -0.6907 -0.6304 -0.5935 + -0.5876 -0.5573 -0.5498 -0.5345 -0.5147 -0.4978 -0.4691 -0.4505 + -0.4332 -0.4101 -0.3916 -0.3712 -0.3643 -0.3036 + -- Virtual -- + 0.1011 0.1085 0.1230 0.1477 0.1493 0.1612 0.1769 0.1926 + 0.1958 0.2029 0.2084 0.2193 0.2435 0.2608 0.2798 0.2985 + 0.3088 0.3121 0.3293 0.3420 0.3826 0.3851 0.4179 0.4378 + 0.4416 0.4486 0.4652 0.4687 0.4764 0.4834 0.4982 0.5011 + 0.5095 0.5144 0.5258 0.5361 0.5418 0.5572 0.5664 0.5820 + 0.5931 0.5992 0.6184 0.6441 0.6531 0.6683 0.6732 0.6976 + 0.7154 0.7354 0.7590 0.7692 0.7825 0.8450 0.8524 0.8928 + 0.9009 0.9156 0.9335 0.9423 0.9649 0.9765 1.0383 1.0494 + 1.0946 1.0956 1.1577 1.1894 1.2063 1.2117 1.2417 1.2628 + 1.2766 1.2778 1.2891 1.3160 1.3718 1.4180 1.4394 1.4726 + 1.5312 1.5558 1.5661 1.5920 1.6158 1.6370 1.6580 1.6643 + 1.6787 1.6923 1.7018 1.7315 1.7445 1.7794 1.8040 1.8222 + 1.8475 1.8614 1.8804 1.8827 1.9258 1.9316 1.9346 1.9774 + 1.9901 1.9995 2.0316 2.0612 2.0743 2.0978 2.1221 2.1352 + 2.1729 2.1761 2.2007 2.2406 2.2515 2.3122 2.3246 2.3386 + 2.3488 2.3610 2.3848 2.4081 2.4102 2.4328 2.4706 2.4886 + 2.5236 2.5306 2.5353 2.5723 2.5786 2.6221 2.6333 2.6463 + 2.6755 2.6976 2.7098 2.7234 2.7471 2.7671 2.7697 2.7782 + 2.7861 2.8160 2.8240 2.8532 2.8616 2.9032 2.9343 2.9393 + 2.9515 2.9854 3.0118 3.0746 3.0856 3.1240 3.1286 3.1397 + 3.1756 3.1891 3.2122 3.2358 3.2484 3.2871 3.3184 3.3319 + 3.3446 3.3586 3.3816 3.3915 3.4121 3.4443 3.4871 3.4976 + 3.5384 3.5888 3.6024 3.6306 3.6477 3.6826 3.7347 3.7711 + 3.8207 3.8370 3.8813 3.9446 3.9604 3.9762 4.0113 4.0693 + 4.0958 4.1560 4.1778 4.2073 4.2298 4.2864 4.3459 4.4294 + 4.5557 4.5717 4.6230 4.6478 4.6692 4.7367 4.8123 4.8400 + 4.8543 4.9038 4.9330 4.9496 4.9643 5.0821 5.1848 5.3481 + 5.3997 5.4351 5.4901 5.5508 5.5607 5.5842 5.8362 5.8743 + 5.9706 5.9977 6.0056 6.2009 6.3050 6.3887 6.3956 6.4428 + 6.4522 6.4706 6.5355 6.5460 6.7773 6.8468 6.8735 6.8821 + 7.0611 7.1384 7.2101 7.2349 7.3654 8.2319 22.3665 22.5011 + 22.5835 22.6208 43.5166 43.8708 43.9066 + + Beta MOs + -- Occupied -- +-19.3006 -19.2896 -19.2485 -10.3276 -10.2981 -10.2910 -10.2835 -1.2273 + -1.1272 -0.9750 -0.9013 -0.8169 -0.7243 -0.6814 -0.6242 -0.5923 + -0.5801 -0.5529 -0.5450 -0.5287 -0.5110 -0.4905 -0.4614 -0.4467 + -0.4282 -0.4087 -0.3836 -0.3665 -0.3626 + -- Virtual -- + -0.0152 0.1014 0.1088 0.1269 0.1482 0.1503 0.1638 0.1803 + 0.1941 0.1965 0.2030 0.2087 0.2208 0.2440 0.2652 0.2835 + 0.3010 0.3110 0.3137 0.3366 0.3567 0.3839 0.3888 0.4219 + 0.4405 0.4428 0.4554 0.4671 0.4728 0.4780 0.4857 0.5007 + 0.5045 0.5154 0.5196 0.5276 0.5372 0.5463 0.5584 0.5686 + 0.5850 0.5956 0.6010 0.6194 0.6468 0.6545 0.6696 0.6751 + 0.6992 0.7169 0.7373 0.7619 0.7801 0.7886 0.8476 0.8560 + 0.8952 0.9020 0.9186 0.9376 0.9462 0.9711 0.9814 1.0404 + 1.0518 1.0981 1.1055 1.1654 1.1921 1.2095 1.2136 1.2483 + 1.2659 1.2782 1.2814 1.2916 1.3201 1.3743 1.4215 1.4414 + 1.4730 1.5344 1.5593 1.5766 1.6183 1.6315 1.6385 1.6609 + 1.6662 1.6835 1.6955 1.7030 1.7326 1.7469 1.7837 1.8055 + 1.8254 1.8495 1.8665 1.8822 1.8847 1.9288 1.9339 1.9382 + 1.9812 1.9915 2.0025 2.0350 2.0629 2.0766 2.1040 2.1256 + 2.1416 2.1746 2.1831 2.2034 2.2427 2.2587 2.3149 2.3265 + 2.3435 2.3518 2.3631 2.3878 2.4111 2.4196 2.4373 2.4729 + 2.4919 2.5266 2.5341 2.5373 2.5738 2.5828 2.6254 2.6343 + 2.6530 2.6828 2.7000 2.7193 2.7253 2.7483 2.7693 2.7747 + 2.7837 2.7903 2.8178 2.8278 2.8571 2.8702 2.9085 2.9401 + 2.9520 2.9567 2.9889 3.0143 3.0824 3.0921 3.1321 3.1424 + 3.1600 3.1796 3.1938 3.2230 3.2380 3.2641 3.2953 3.3254 + 3.3428 3.3554 3.3679 3.3888 3.4073 3.4216 3.4466 3.4925 + 3.5051 3.5444 3.5952 3.6117 3.6350 3.6529 3.6919 3.7452 + 3.7818 3.8226 3.8404 3.8915 3.9548 3.9637 3.9777 4.0194 + 4.0729 4.1044 4.1631 4.1855 4.2165 4.2326 4.2950 4.3508 + 4.4312 4.5644 4.5776 4.6254 4.6516 4.6716 4.7378 4.8192 + 4.8463 4.8572 4.9056 4.9348 4.9506 4.9660 5.0885 5.1885 + 5.3483 5.4023 5.4352 5.4941 5.5541 5.5609 5.5876 5.8364 + 5.8745 5.9729 6.0001 6.0058 6.2032 6.3148 6.3891 6.3998 + 6.4456 6.4551 6.4743 6.5403 6.5464 6.7775 6.8484 6.8739 + 6.8869 7.0612 7.1419 7.2134 7.2350 7.3692 8.2333 22.3822 + 22.5028 22.5835 22.6215 43.5175 43.8709 43.9087 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335162 0.004176 + 2 O -0.319989 0.082006 + 3 H 0.332248 -0.000031 + 4 H 0.316978 0.002619 + 5 C -0.433717 0.909881 + 6 C -0.134575 -0.055375 + 7 C -0.269093 0.016089 + 8 C 0.006923 -0.001338 + 9 O -0.475390 0.001800 + 10 H 0.165768 -0.018844 + 11 H 0.168806 -0.020178 + 12 H 0.115155 0.017786 + 13 H 0.126165 0.061638 + 14 H 0.134509 -0.000002 + 15 H 0.094520 -0.000708 + 16 H 0.096427 0.000034 + 17 H 0.102202 0.000406 + 18 H 0.308225 0.000040 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.1429 Y 1.6696 Z 0.1687 + Tot 1.6841 + Quadrupole Moments (Debye-Ang) + XX -47.8110 XY -1.0108 YY -43.5801 + XZ -11.7497 YZ -2.0151 ZZ -42.3665 + Octopole Moments (Debye-Ang^2) + XXX -20.4571 XXY 5.6182 XYY -0.1130 + YYY -4.9201 XXZ 2.0504 XYZ 2.7331 + YYZ 0.5098 XZZ -7.0135 YZZ -2.9046 + ZZZ 3.6722 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.0537 XXXY 55.5292 XXYY -224.2538 + XYYY 1.7084 YYYY -311.7909 XXXZ -138.0966 + XXYZ -20.9950 XYYZ -5.2381 YYYZ -4.7149 + XXZZ -186.3607 XYZZ 6.3500 YYZZ -64.1759 + XZZZ -14.5417 YZZZ -9.8488 ZZZZ -121.9322 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0015191 -0.0020503 -0.0020566 0.0084306 -0.0014726 0.0006184 + 2 0.0058390 -0.0091764 0.0021198 0.0070615 -0.0002852 -0.0005163 + 3 -0.0094816 0.0051623 0.0015872 0.0044958 -0.0004237 0.0000330 + 7 8 9 10 11 12 + 1 -0.0001359 -0.0001830 -0.0001981 -0.0009584 -0.0008445 0.0002194 + 2 -0.0003675 -0.0000131 0.0001336 -0.0016085 -0.0013347 -0.0011379 + 3 0.0000157 -0.0000441 0.0001426 0.0005091 -0.0003397 0.0002214 + 13 14 15 16 17 18 + 1 -0.0034269 0.0003588 -0.0001599 0.0001564 0.0002673 -0.0000836 + 2 0.0005990 -0.0008988 -0.0001891 -0.0001764 -0.0001006 0.0000516 + 3 -0.0015500 -0.0007381 0.0001744 0.0000788 0.0001443 0.0000125 + Max gradient component = 9.482E-03 + RMS gradient = 2.793E-03 + Gradient time: CPU 150.26 s wall 9.56 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.073887 + IRC --- Point 1 E = -384.580533 |G| = 0.009805 G.D1 = -0.009805 + IRC --- Point 2 E = -384.580896 |G| = 0.020521 G.D1 = 0.000005 + IRC --- Angle(G1/G2) = 90.01 Deg. Curvature = 0.1328 + IRC --- Minimum along SD direction = 0.073851 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.104504 + IRC --- chosen bisector length : B_len = 0.052246 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3694472658 -1.1506916083 0.4702758266 + 2 O -2.6838543057 -0.2088547049 -0.5628885212 + 3 H -3.0559772530 -0.9684965550 1.1081968239 + 4 H -2.0450722589 0.5070229492 -0.3708393177 + 5 C -0.8394895825 1.7032564788 0.0391281049 + 6 C 0.2491312667 0.8052795253 0.4884574575 + 7 C 0.8280068943 -0.0991711024 -0.5976474230 + 8 C 2.0473108518 -0.8729976937 -0.1195417163 + 9 O 3.1102407157 -0.0346874624 0.2945317184 + 10 H -0.8206382373 2.1202594722 -0.9628310889 + 11 H -1.4610461991 2.2083176075 0.7699267205 + 12 H -0.0839602914 0.1888561394 1.3293426947 + 13 H 1.0539182456 1.4431140124 0.8838597856 + 14 H 0.0728375350 -0.8136777002 -0.9367925848 + 15 H 1.1039321103 0.5041513597 -1.4706548115 + 16 H 1.7885517005 -1.4740757934 0.7545110982 + 17 H 2.3799532413 -1.5646814366 -0.9024519544 + 18 H 3.4199280793 0.4596325238 -0.4659147689 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.91317240 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5800272408 1.27e-04 + 2 -384.5806319811 3.03e-05 + 3 -384.5806580982 2.63e-05 + 4 -384.5806769741 7.23e-06 + 5 -384.5806789029 3.32e-06 + 6 -384.5806794218 8.28e-07 + 7 -384.5806795097 2.69e-07 + 8 -384.5806795209 7.71e-08 + 9 -384.5806795214 4.36e-08 + 10 -384.5806795216 1.54e-08 + 11 -384.5806795216 5.67e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 500.01s wall 32.00s + = 0.754980068 + SCF energy in the final basis set = -384.5806795216 + Total energy in the final basis set = -384.5806795216 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3020 -19.2937 -19.2486 -10.3275 -10.3079 -10.2906 -10.2836 -1.2233 + -1.1273 -0.9918 -0.9094 -0.8302 -0.7367 -0.6902 -0.6290 -0.5934 + -0.5867 -0.5569 -0.5496 -0.5341 -0.5123 -0.4975 -0.4691 -0.4501 + -0.4331 -0.4101 -0.3952 -0.3763 -0.3643 -0.3039 + -- Virtual -- + 0.0979 0.1065 0.1196 0.1431 0.1487 0.1594 0.1758 0.1925 + 0.1958 0.2028 0.2085 0.2193 0.2439 0.2624 0.2805 0.2997 + 0.3091 0.3123 0.3295 0.3418 0.3828 0.3856 0.4188 0.4378 + 0.4421 0.4495 0.4667 0.4709 0.4775 0.4835 0.4981 0.5009 + 0.5093 0.5154 0.5262 0.5360 0.5433 0.5581 0.5669 0.5831 + 0.5923 0.5990 0.6193 0.6435 0.6530 0.6695 0.6736 0.6975 + 0.7146 0.7360 0.7590 0.7703 0.7831 0.8463 0.8518 0.8922 + 0.9007 0.9160 0.9340 0.9435 0.9647 0.9774 1.0386 1.0502 + 1.0960 1.0965 1.1576 1.1884 1.2071 1.2130 1.2419 1.2622 + 1.2766 1.2783 1.2874 1.3152 1.3722 1.4187 1.4402 1.4728 + 1.5318 1.5564 1.5668 1.5965 1.6163 1.6372 1.6587 1.6650 + 1.6791 1.6922 1.7008 1.7284 1.7442 1.7769 1.8039 1.8195 + 1.8469 1.8584 1.8637 1.8785 1.9246 1.9302 1.9346 1.9765 + 1.9902 1.9999 2.0309 2.0623 2.0739 2.0971 2.1189 2.1326 + 2.1698 2.1755 2.2025 2.2416 2.2499 2.3088 2.3237 2.3400 + 2.3482 2.3588 2.3784 2.4070 2.4106 2.4327 2.4704 2.4889 + 2.5211 2.5279 2.5345 2.5698 2.5793 2.6181 2.6321 2.6471 + 2.6770 2.7002 2.7101 2.7286 2.7472 2.7622 2.7679 2.7791 + 2.7860 2.8159 2.8238 2.8499 2.8600 2.8983 2.9338 2.9451 + 2.9538 2.9841 3.0083 3.0747 3.0855 3.1252 3.1300 3.1411 + 3.1757 3.1904 3.2126 3.2359 3.2489 3.2879 3.3200 3.3343 + 3.3471 3.3593 3.3832 3.3983 3.4152 3.4446 3.4891 3.4993 + 3.5388 3.5884 3.6025 3.6305 3.6474 3.6845 3.7376 3.7759 + 3.8282 3.8371 3.8872 3.9448 3.9609 3.9771 4.0143 4.0695 + 4.0963 4.1570 4.1781 4.1827 4.2094 4.2858 4.3460 4.4292 + 4.5544 4.5715 4.6231 4.6484 4.6695 4.7367 4.8122 4.8390 + 4.8627 4.9108 4.9457 4.9513 4.9689 5.0845 5.2101 5.3482 + 5.3974 5.4351 5.4986 5.5420 5.5607 5.5671 5.8366 5.8745 + 5.9207 5.9460 6.0055 6.2200 6.3482 6.3892 6.3957 6.4274 + 6.4337 6.4538 6.5323 6.5461 6.7774 6.8348 6.8718 6.8754 + 7.0611 7.0930 7.1984 7.2351 7.3483 8.1325 22.3642 22.5016 + 22.5828 22.6189 43.4949 43.8707 43.8829 + + Beta MOs + -- Occupied -- +-19.3019 -19.2909 -19.2485 -10.3275 -10.2973 -10.2910 -10.2834 -1.2197 + -1.1272 -0.9866 -0.9011 -0.8168 -0.7239 -0.6807 -0.6229 -0.5922 + -0.5795 -0.5527 -0.5447 -0.5283 -0.5088 -0.4901 -0.4613 -0.4462 + -0.4281 -0.4086 -0.3887 -0.3722 -0.3626 + -- Virtual -- + -0.0136 0.0986 0.1070 0.1231 0.1452 0.1491 0.1613 0.1786 + 0.1940 0.1963 0.2028 0.2088 0.2209 0.2442 0.2661 0.2840 + 0.3020 0.3118 0.3135 0.3371 0.3559 0.3841 0.3892 0.4225 + 0.4407 0.4430 0.4557 0.4683 0.4759 0.4797 0.4862 0.5005 + 0.5045 0.5160 0.5201 0.5281 0.5370 0.5480 0.5592 0.5691 + 0.5865 0.5948 0.6009 0.6202 0.6461 0.6544 0.6707 0.6757 + 0.6991 0.7160 0.7378 0.7620 0.7811 0.7895 0.8486 0.8557 + 0.8945 0.9018 0.9190 0.9381 0.9472 0.9707 0.9825 1.0407 + 1.0525 1.0990 1.1071 1.1652 1.1910 1.2100 1.2150 1.2484 + 1.2655 1.2788 1.2817 1.2896 1.3193 1.3747 1.4220 1.4421 + 1.4732 1.5348 1.5597 1.5778 1.6190 1.6348 1.6391 1.6618 + 1.6672 1.6837 1.6958 1.7019 1.7293 1.7467 1.7809 1.8055 + 1.8228 1.8487 1.8612 1.8681 1.8803 1.9285 1.9323 1.9379 + 1.9802 1.9915 2.0029 2.0340 2.0639 2.0762 2.1034 2.1229 + 2.1405 2.1728 2.1798 2.2048 2.2440 2.2569 2.3116 2.3258 + 2.3453 2.3510 2.3609 2.3814 2.4108 2.4187 2.4374 2.4726 + 2.4925 2.5239 2.5323 2.5361 2.5711 2.5837 2.6212 2.6332 + 2.6536 2.6844 2.7024 2.7189 2.7312 2.7485 2.7674 2.7698 + 2.7839 2.7905 2.8178 2.8276 2.8532 2.8697 2.9041 2.9389 + 2.9526 2.9650 2.9876 3.0106 3.0821 3.0926 3.1329 3.1435 + 3.1620 3.1798 3.1952 3.2233 3.2384 3.2646 3.2959 3.3263 + 3.3452 3.3567 3.3685 3.3911 3.4100 3.4297 3.4472 3.4938 + 3.5077 3.5451 3.5949 3.6119 3.6349 3.6527 3.6933 3.7471 + 3.7873 3.8300 3.8404 3.8982 3.9552 3.9639 3.9788 4.0218 + 4.0733 4.1047 4.1646 4.1843 4.1867 4.2193 4.2943 4.3510 + 4.4312 4.5631 4.5776 4.6256 4.6521 4.6719 4.7378 4.8191 + 4.8465 4.8645 4.9125 4.9470 4.9524 4.9706 5.0912 5.2133 + 5.3483 5.3998 5.4352 5.5008 5.5466 5.5610 5.5701 5.8367 + 5.8746 5.9224 5.9483 6.0056 6.2220 6.3558 6.3895 6.3991 + 6.4304 6.4373 6.4581 6.5368 6.5464 6.7775 6.8363 6.8734 + 6.8782 7.0612 7.0963 7.2013 7.2352 7.3523 8.1338 22.3800 + 22.5032 22.5828 22.6196 43.4956 43.8708 43.8849 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336519 0.002410 + 2 O -0.317760 0.074421 + 3 H 0.332614 0.000008 + 4 H 0.318110 0.004981 + 5 C -0.433888 0.916077 + 6 C -0.135171 -0.055727 + 7 C -0.268803 0.016211 + 8 C 0.007231 -0.001354 + 9 O -0.475297 0.001806 + 10 H 0.165014 -0.019012 + 11 H 0.168110 -0.020288 + 12 H 0.115282 0.017820 + 13 H 0.125797 0.062889 + 14 H 0.134164 -0.000001 + 15 H 0.094461 -0.000717 + 16 H 0.096317 0.000032 + 17 H 0.102118 0.000401 + 18 H 0.308218 0.000044 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1267 Y 1.6482 Z 0.1629 + Tot 1.6611 + Quadrupole Moments (Debye-Ang) + XX -47.7591 XY -0.9779 YY -43.5949 + XZ -11.7285 YZ -2.0206 ZZ -42.3648 + Octopole Moments (Debye-Ang^2) + XXX -20.6448 XXY 5.5111 XYY -0.1111 + YYY -5.0610 XXZ 1.9331 XYZ 2.7242 + YYZ 0.4961 XZZ -7.0653 YZZ -2.9589 + ZZZ 3.6126 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1110.0058 XXXY 56.3617 XXYY -224.0781 + XYYY 2.4462 YYYY -311.6215 XXXZ -137.5075 + XXYZ -20.8337 XYYZ -5.1833 YYYZ -4.3849 + XXZZ -186.0995 XYZZ 6.6298 YYZZ -64.1944 + XZZZ -14.3065 YZZZ -9.4818 ZZZZ -122.3791 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0042206 0.0081376 0.0063411 -0.0030481 -0.0018749 -0.0025237 + 2 -0.0033458 0.0154870 -0.0005785 -0.0044287 -0.0034045 -0.0012144 + 3 0.0098941 -0.0027641 -0.0051214 0.0002092 -0.0000601 -0.0005352 + 7 8 9 10 11 12 + 1 -0.0001308 0.0001618 -0.0002327 -0.0007629 -0.0010773 0.0004470 + 2 -0.0005326 -0.0002297 0.0001862 -0.0009328 -0.0008468 -0.0010284 + 3 -0.0002493 0.0000889 -0.0000008 -0.0006433 0.0002267 -0.0000184 + 13 14 15 16 17 18 + 1 -0.0017364 0.0003670 -0.0001076 0.0001174 0.0002418 -0.0000987 + 2 0.0020124 -0.0007639 -0.0001589 -0.0001102 -0.0001070 -0.0000035 + 3 -0.0007797 -0.0006215 0.0001400 0.0000238 0.0000956 0.0001155 + Max gradient component = 1.549E-02 + RMS gradient = 3.261E-03 + Gradient time: CPU 156.37 s wall 10.08 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.580896 G.B = -0.014512 + IRC --- bisector search: b = 0.052246 E = -384.580680 G.B = 0.022894 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.033012305503224E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692979235 -1.1464464129 0.4638023330 + 2 O -2.6887357218 -0.2208523610 -0.5596776113 + 3 H -3.0583190298 -0.9689186349 1.1102568254 + 4 H -2.0436366826 0.5097458044 -0.3714397810 + 5 C -0.8376628438 1.7058568014 0.0394041371 + 6 C 0.2514511777 0.8062436895 0.4887838073 + 7 C 0.8282064802 -0.0986463137 -0.5974316249 + 8 C 2.0470707656 -0.8727756332 -0.1196174858 + 9 O 3.1103804906 -0.0347849842 0.2945418898 + 10 H -0.8203712540 2.1209003156 -0.9620806225 + 11 H -1.4603657849 2.2089863126 0.7695389434 + 12 H -0.0843312724 0.1899809522 1.3291797718 + 13 H 1.0551204145 1.4410427292 0.8843927644 + 14 H 0.0726206524 -0.8130393340 -0.9362724786 + 15 H 1.1039674909 0.5041960548 -1.4707757037 + 16 H 1.7885014751 -1.4740299762 0.7544596938 + 17 H 2.3797646175 -1.5645219509 -0.9024092221 + 18 H 3.4199621950 0.4596189528 -0.4659875926 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.03121465 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35237 function pairs ( 44385 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808031899 7.74e-05 + 2 -384.5810259714 1.87e-05 + 3 -384.5810355925 1.61e-05 + 4 -384.5810426882 4.29e-06 + 5 -384.5810433769 2.00e-06 + 6 -384.5810435654 5.13e-07 + 7 -384.5810435998 1.71e-07 + 8 -384.5810436046 4.82e-08 + 9 -384.5810436048 2.63e-08 + 10 -384.5810436049 9.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 483.97s wall 31.00s + = 0.755065927 + SCF energy in the final basis set = -384.5810436049 + Total energy in the final basis set = -384.5810436049 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3011 -19.2930 -19.2486 -10.3275 -10.3083 -10.2905 -10.2836 -1.2279 + -1.1273 -0.9849 -0.9095 -0.8303 -0.7369 -0.6905 -0.6298 -0.5934 + -0.5872 -0.5571 -0.5497 -0.5343 -0.5137 -0.4977 -0.4691 -0.4504 + -0.4332 -0.4101 -0.3930 -0.3732 -0.3643 -0.3037 + -- Virtual -- + 0.1004 0.1078 0.1216 0.1460 0.1489 0.1601 0.1764 0.1926 + 0.1958 0.2029 0.2084 0.2193 0.2437 0.2615 0.2801 0.2990 + 0.3089 0.3122 0.3294 0.3419 0.3827 0.3853 0.4182 0.4378 + 0.4418 0.4490 0.4658 0.4695 0.4768 0.4834 0.4982 0.5010 + 0.5094 0.5148 0.5259 0.5361 0.5424 0.5576 0.5666 0.5824 + 0.5928 0.5992 0.6188 0.6439 0.6530 0.6688 0.6733 0.6975 + 0.7151 0.7357 0.7590 0.7696 0.7827 0.8455 0.8522 0.8925 + 0.9008 0.9158 0.9337 0.9427 0.9648 0.9768 1.0384 1.0497 + 1.0952 1.0959 1.1577 1.1890 1.2067 1.2122 1.2418 1.2625 + 1.2766 1.2780 1.2884 1.3156 1.3720 1.4184 1.4397 1.4727 + 1.5315 1.5561 1.5664 1.5938 1.6159 1.6371 1.6583 1.6645 + 1.6789 1.6923 1.7015 1.7303 1.7444 1.7785 1.8040 1.8213 + 1.8473 1.8610 1.8732 1.8811 1.9253 1.9310 1.9345 1.9771 + 1.9901 1.9996 2.0314 2.0617 2.0742 2.0976 2.1209 2.1343 + 2.1718 2.1755 2.2014 2.2410 2.2508 2.3110 2.3242 2.3391 + 2.3486 2.3600 2.3824 2.4078 2.4103 2.4328 2.4705 2.4887 + 2.5231 2.5291 2.5350 2.5712 2.5788 2.6206 2.6328 2.6466 + 2.6762 2.6987 2.7100 2.7253 2.7472 2.7654 2.7687 2.7786 + 2.7860 2.8160 2.8239 2.8519 2.8608 2.9012 2.9343 2.9416 + 2.9519 2.9849 3.0103 3.0746 3.0855 3.1245 3.1291 3.1403 + 3.1757 3.1896 3.2123 3.2358 3.2486 3.2874 3.3191 3.3329 + 3.3456 3.3588 3.3823 3.3942 3.4130 3.4444 3.4879 3.4982 + 3.5385 3.5886 3.6024 3.6306 3.6476 3.6834 3.7359 3.7728 + 3.8236 3.8370 3.8835 3.9447 3.9606 3.9765 4.0124 4.0694 + 4.0960 4.1564 4.1779 4.2034 4.2161 4.2861 4.3460 4.4293 + 4.5552 4.5716 4.6230 4.6481 4.6693 4.7367 4.8123 4.8398 + 4.8572 4.9063 4.9392 4.9500 4.9647 5.0831 5.1946 5.3481 + 5.3997 5.4351 5.4943 5.5452 5.5608 5.5773 5.8364 5.8744 + 5.9525 5.9781 6.0054 6.2080 6.3231 6.3889 6.3959 6.4351 + 6.4444 6.4638 6.5342 6.5461 6.7773 6.8424 6.8733 6.8791 + 7.0611 7.1209 7.2051 7.2350 7.3577 8.1926 22.3656 22.5013 + 22.5832 22.6200 43.5081 43.8708 43.8978 + + Beta MOs + -- Occupied -- +-19.3011 -19.2901 -19.2485 -10.3276 -10.2978 -10.2910 -10.2834 -1.2242 + -1.1272 -0.9795 -0.9012 -0.8169 -0.7241 -0.6811 -0.6237 -0.5923 + -0.5798 -0.5528 -0.5449 -0.5286 -0.5101 -0.4903 -0.4613 -0.4465 + -0.4282 -0.4087 -0.3856 -0.3687 -0.3626 + -- Virtual -- + -0.0146 0.1007 0.1082 0.1254 0.1474 0.1495 0.1625 0.1794 + 0.1940 0.1964 0.2029 0.2087 0.2208 0.2440 0.2656 0.2837 + 0.3014 0.3113 0.3136 0.3368 0.3564 0.3840 0.3890 0.4221 + 0.4406 0.4429 0.4556 0.4676 0.4741 0.4785 0.4858 0.5006 + 0.5045 0.5156 0.5198 0.5278 0.5371 0.5470 0.5587 0.5688 + 0.5856 0.5953 0.6010 0.6197 0.6465 0.6544 0.6700 0.6753 + 0.6991 0.7166 0.7375 0.7619 0.7805 0.7889 0.8480 0.8559 + 0.8949 0.9019 0.9187 0.9378 0.9466 0.9709 0.9818 1.0405 + 1.0521 1.0984 1.1061 1.1653 1.1917 1.2097 1.2141 1.2484 + 1.2657 1.2784 1.2815 1.2908 1.3197 1.3744 1.4218 1.4416 + 1.4730 1.5346 1.5595 1.5771 1.6186 1.6329 1.6386 1.6613 + 1.6665 1.6836 1.6956 1.7027 1.7313 1.7469 1.7827 1.8055 + 1.8245 1.8493 1.8661 1.8752 1.8830 1.9287 1.9333 1.9380 + 1.9808 1.9915 2.0026 2.0347 2.0633 2.0765 2.1038 2.1246 + 2.1412 2.1740 2.1815 2.2039 2.2433 2.2580 2.3137 2.3262 + 2.3442 2.3516 2.3621 2.3854 2.4110 2.4193 2.4374 2.4728 + 2.4921 2.5259 2.5331 2.5367 2.5726 2.5831 2.6239 2.6339 + 2.6533 2.6835 2.7011 2.7193 2.7274 2.7484 2.7689 2.7723 + 2.7839 2.7903 2.8178 2.8277 2.8555 2.8699 2.9067 2.9396 + 2.9526 2.9594 2.9884 3.0127 3.0823 3.0923 3.1324 3.1429 + 3.1608 3.1797 3.1943 3.2231 3.2381 3.2643 3.2956 3.3257 + 3.3438 3.3559 3.3681 3.3897 3.4086 3.4244 3.4468 3.4930 + 3.5060 3.5447 3.5951 3.6118 3.6350 3.6528 3.6924 3.7460 + 3.7838 3.8255 3.8404 3.8940 3.9550 3.9637 3.9781 4.0203 + 4.0731 4.1045 4.1637 4.1858 4.2086 4.2228 4.2947 4.3509 + 4.4312 4.5639 4.5776 4.6255 4.6518 4.6717 4.7378 4.8191 + 4.8467 4.8595 4.9081 4.9408 4.9511 4.9663 5.0896 5.1981 + 5.3483 5.4022 5.4352 5.4977 5.5489 5.5610 5.5805 5.8365 + 5.8745 5.9545 5.9805 6.0055 6.2102 6.3325 6.3893 6.3998 + 6.4380 6.4472 6.4677 6.5389 6.5464 6.7775 6.8439 6.8738 + 6.8834 7.0612 7.1243 7.2083 7.2351 7.3616 8.1940 22.3814 + 22.5030 22.5832 22.6207 43.5089 43.8709 43.8999 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335809 0.003430 + 2 O -0.319287 0.078946 + 3 H 0.332466 -0.000014 + 4 H 0.317612 0.003607 + 5 C -0.433797 0.912384 + 6 C -0.134806 -0.055512 + 7 C -0.268978 0.016139 + 8 C 0.007040 -0.001344 + 9 O -0.475354 0.001803 + 10 H 0.165482 -0.018909 + 11 H 0.168541 -0.020221 + 12 H 0.115210 0.017801 + 13 H 0.126024 0.062126 + 14 H 0.134381 -0.000002 + 15 H 0.094496 -0.000711 + 16 H 0.096386 0.000033 + 17 H 0.102170 0.000404 + 18 H 0.308222 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1369 Y 1.6619 Z 0.1665 + Tot 1.6758 + Quadrupole Moments (Debye-Ang) + XX -47.7917 XY -0.9993 YY -43.5858 + XZ -11.7417 YZ -2.0175 ZZ -42.3655 + Octopole Moments (Debye-Ang^2) + XXX -20.5261 XXY 5.5790 XYY -0.1116 + YYY -4.9726 XXZ 2.0065 XYZ 2.7307 + YYZ 0.5046 XZZ -7.0345 YZZ -2.9256 + ZZZ 3.6499 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1111.2702 XXXY 55.8480 XXYY -224.1863 + XYYY 1.9917 YYYY -311.7207 XXXZ -137.8746 + XXYZ -20.9354 XYYZ -5.2174 YYYZ -4.5873 + XXZZ -186.2556 XYZZ 6.4594 YYZZ -64.1815 + XZZZ -14.4531 YZZZ -9.7075 ZZZZ -122.1033 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0005686 0.0015781 0.0011377 0.0042354 -0.0016417 -0.0006076 + 2 0.0020599 0.0003193 0.0011062 0.0028671 -0.0015075 -0.0007908 + 3 -0.0017933 0.0017584 -0.0009591 0.0029370 -0.0002861 -0.0001905 + 7 8 9 10 11 12 + 1 -0.0001340 -0.0000488 -0.0002115 -0.0008810 -0.0009336 0.0003079 + 2 -0.0004310 -0.0000974 0.0001538 -0.0013439 -0.0011438 -0.0010954 + 3 -0.0000871 0.0000075 0.0000867 0.0000606 -0.0001192 0.0001280 + 13 14 15 16 17 18 + 1 -0.0027635 0.0003619 -0.0001398 0.0001412 0.0002574 -0.0000895 + 2 0.0011510 -0.0008464 -0.0001775 -0.0001507 -0.0001031 0.0000302 + 3 -0.0012467 -0.0006929 0.0001611 0.0000575 0.0001253 0.0000526 + Max gradient component = 4.235E-03 + RMS gradient = 1.188E-03 + Gradient time: CPU 152.66 s wall 9.71 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 6 E= -384.581044 |G|= 0.008731 S_lin= 0.5710 S_tot= 0.6373 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3641281276 -1.1651734384 0.4801055175 + 2 O -2.7030826278 -0.2237553280 -0.5756637836 + 3 H -3.0686623029 -0.9789751626 1.1189762117 + 4 H -2.0821425911 0.4836801374 -0.3981409258 + 5 C -0.8227372974 1.7195622195 0.0420052935 + 6 C 0.2569752992 0.8134332421 0.4905153148 + 7 C 0.8294242765 -0.0947277301 -0.5966396260 + 8 C 2.0475143614 -0.8718905062 -0.1196860997 + 9 O 3.1123036912 -0.0361829986 0.2937535829 + 10 H -0.8123617505 2.1331178072 -0.9626318369 + 11 H -1.4518779248 2.2193847508 0.7706229649 + 12 H -0.0871305298 0.1999392026 1.3280161006 + 13 H 1.0802442119 1.4305788624 0.8957265532 + 14 H 0.0693306302 -0.8053445433 -0.9299734079 + 15 H 1.1052381849 0.5058098637 -1.4722406586 + 16 H 1.7872175400 -1.4726601799 0.7539371385 + 17 H 2.3774241152 -1.5635843830 -0.9035487359 + 18 H 3.4207760881 0.4593441956 -0.4664655596 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.87501433 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6469 shell pairs + There are 35207 function pairs ( 44345 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5790212937 1.89e-04 + 2 -384.5803845921 6.73e-05 + 3 -384.5804262454 7.30e-05 + 4 -384.5805726175 1.02e-05 + 5 -384.5805790238 4.97e-06 + 6 -384.5805809539 1.56e-06 + 7 -384.5805812596 5.24e-07 + 8 -384.5805812968 2.30e-07 + 9 -384.5805813007 1.06e-07 + 10 -384.5805813019 5.77e-08 + 11 -384.5805813024 2.82e-08 + 12 -384.5805813026 1.02e-08 + 13 -384.5805813026 3.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 619.15s wall 39.00s + = 0.754828086 + SCF energy in the final basis set = -384.5805813026 + Total energy in the final basis set = -384.5805813026 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3060 -19.2954 -19.2485 -10.3273 -10.3068 -10.2900 -10.2832 -1.2166 + -1.1274 -0.9972 -0.9084 -0.8291 -0.7356 -0.6892 -0.6253 -0.5931 + -0.5851 -0.5568 -0.5491 -0.5336 -0.5108 -0.4965 -0.4690 -0.4490 + -0.4326 -0.4098 -0.3981 -0.3795 -0.3644 -0.3035 + -- Virtual -- + 0.0895 0.1054 0.1169 0.1402 0.1487 0.1571 0.1760 0.1924 + 0.1960 0.2037 0.2082 0.2192 0.2438 0.2607 0.2787 0.3005 + 0.3081 0.3131 0.3311 0.3413 0.3829 0.3850 0.4182 0.4379 + 0.4426 0.4488 0.4661 0.4687 0.4759 0.4834 0.4986 0.5012 + 0.5087 0.5142 0.5263 0.5360 0.5430 0.5569 0.5667 0.5821 + 0.5929 0.6000 0.6176 0.6441 0.6528 0.6704 0.6723 0.6987 + 0.7139 0.7348 0.7559 0.7711 0.7809 0.8435 0.8514 0.8928 + 0.9029 0.9155 0.9333 0.9400 0.9644 0.9765 1.0383 1.0499 + 1.0940 1.0955 1.1587 1.1867 1.2057 1.2118 1.2388 1.2586 + 1.2764 1.2783 1.2854 1.3150 1.3728 1.4125 1.4380 1.4721 + 1.5315 1.5557 1.5652 1.5836 1.6173 1.6381 1.6581 1.6657 + 1.6796 1.6930 1.7016 1.7292 1.7438 1.7713 1.8042 1.8171 + 1.8405 1.8472 1.8629 1.8707 1.9181 1.9296 1.9336 1.9799 + 1.9896 1.9976 2.0288 2.0610 2.0729 2.0971 2.1170 2.1243 + 2.1670 2.1719 2.1966 2.2355 2.2446 2.3075 2.3205 2.3382 + 2.3424 2.3542 2.3743 2.3963 2.4069 2.4320 2.4682 2.4798 + 2.5104 2.5237 2.5344 2.5681 2.5795 2.6119 2.6289 2.6447 + 2.6719 2.6943 2.7053 2.7222 2.7447 2.7479 2.7684 2.7728 + 2.7877 2.8128 2.8210 2.8417 2.8536 2.8843 2.9342 2.9416 + 2.9483 2.9819 3.0044 3.0740 3.0861 3.1213 3.1269 3.1410 + 3.1750 3.1819 3.2083 3.2367 3.2444 3.2843 3.3180 3.3295 + 3.3383 3.3558 3.3798 3.3858 3.4119 3.4454 3.4856 3.4980 + 3.5349 3.5909 3.5981 3.6302 3.6484 3.6795 3.7321 3.7711 + 3.8094 3.8371 3.8775 3.9452 3.9619 3.9773 4.0029 4.0698 + 4.0901 4.1436 4.1549 4.1762 4.2138 4.2861 4.3444 4.4259 + 4.5440 4.5708 4.6221 4.6463 4.6722 4.7356 4.8128 4.8431 + 4.8680 4.9151 4.9477 4.9526 4.9795 5.0802 5.2173 5.3483 + 5.3873 5.4352 5.4830 5.5391 5.5473 5.5614 5.8368 5.8669 + 5.8749 5.8986 6.0062 6.1732 6.3391 6.3840 6.3900 6.4123 + 6.4241 6.4398 6.5254 6.5459 6.7776 6.8125 6.8652 6.8744 + 7.0514 7.0615 7.1679 7.2353 7.3338 8.0585 22.3562 22.5008 + 22.5821 22.6160 43.4726 43.8555 43.8714 + + Beta MOs + -- Occupied -- +-19.3060 -19.2931 -19.2484 -10.3273 -10.2961 -10.2905 -10.2830 -1.2136 + -1.1272 -0.9931 -0.9001 -0.8156 -0.7229 -0.6793 -0.6201 -0.5919 + -0.5790 -0.5531 -0.5444 -0.5276 -0.5079 -0.4891 -0.4611 -0.4451 + -0.4274 -0.4082 -0.3936 -0.3764 -0.3625 + -- Virtual -- + -0.0116 0.0907 0.1058 0.1196 0.1428 0.1489 0.1585 0.1784 + 0.1939 0.1963 0.2037 0.2086 0.2209 0.2443 0.2649 0.2821 + 0.3024 0.3108 0.3135 0.3384 0.3562 0.3843 0.3888 0.4222 + 0.4407 0.4433 0.4551 0.4672 0.4728 0.4784 0.4856 0.5003 + 0.5048 0.5146 0.5199 0.5286 0.5370 0.5472 0.5581 0.5685 + 0.5859 0.5952 0.6019 0.6186 0.6466 0.6542 0.6717 0.6741 + 0.7004 0.7157 0.7363 0.7590 0.7818 0.7866 0.8465 0.8540 + 0.8954 0.9041 0.9187 0.9373 0.9437 0.9709 0.9816 1.0407 + 1.0523 1.0975 1.1050 1.1667 1.1892 1.2089 1.2135 1.2447 + 1.2622 1.2782 1.2816 1.2879 1.3189 1.3755 1.4158 1.4395 + 1.4725 1.5348 1.5594 1.5769 1.6152 1.6273 1.6395 1.6605 + 1.6676 1.6838 1.6963 1.7023 1.7302 1.7460 1.7749 1.8057 + 1.8204 1.8417 1.8488 1.8675 1.8739 1.9229 1.9310 1.9365 + 1.9836 1.9910 2.0004 2.0315 2.0625 2.0746 2.1044 2.1206 + 2.1330 2.1713 2.1744 2.1988 2.2400 2.2488 2.3100 2.3228 + 2.3425 2.3459 2.3565 2.3772 2.4064 2.4086 2.4370 2.4704 + 2.4841 2.5129 2.5280 2.5359 2.5692 2.5838 2.6148 2.6301 + 2.6505 2.6793 2.6966 2.7140 2.7233 2.7486 2.7533 2.7703 + 2.7766 2.7917 2.8162 2.8238 2.8449 2.8628 2.8895 2.9386 + 2.9500 2.9579 2.9860 3.0061 3.0826 3.0919 3.1312 3.1439 + 3.1592 3.1790 3.1867 3.2184 3.2387 3.2616 3.2945 3.3272 + 3.3401 3.3497 3.3648 3.3853 3.4043 3.4174 3.4477 3.4907 + 3.5066 3.5404 3.5972 3.6087 3.6349 3.6532 3.6895 3.7431 + 3.7808 3.8116 3.8407 3.8865 3.9547 3.9647 3.9789 4.0107 + 4.0728 4.0981 4.1452 4.1616 4.1837 4.2248 4.2946 4.3492 + 4.4282 4.5532 4.5767 4.6244 4.6497 4.6745 4.7367 4.8204 + 4.8503 4.8693 4.9164 4.9487 4.9537 4.9810 5.0869 5.2198 + 5.3485 5.3891 5.4354 5.4839 5.5435 5.5499 5.5616 5.8370 + 5.8681 5.8751 5.9004 6.0063 6.1743 6.3435 6.3863 6.3906 + 6.4139 6.4287 6.4441 6.5290 6.5462 6.7778 6.8136 6.8682 + 6.8748 7.0539 7.0617 7.1698 7.2355 7.3374 8.0596 22.3724 + 22.5023 22.5820 22.6166 43.4733 43.8571 43.8715 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.338830 0.000645 + 2 O -0.314054 0.057161 + 3 H 0.336090 0.000050 + 4 H 0.315126 0.008532 + 5 C -0.436045 0.933195 + 6 C -0.134648 -0.059531 + 7 C -0.268300 0.017119 + 8 C 0.007745 -0.001229 + 9 O -0.475217 0.001930 + 10 H 0.165329 -0.019936 + 11 H 0.167404 -0.021176 + 12 H 0.115210 0.018719 + 13 H 0.126315 0.064842 + 14 H 0.132981 -0.000115 + 15 H 0.094604 -0.000731 + 16 H 0.096058 0.000021 + 17 H 0.101877 0.000461 + 18 H 0.308355 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0487 Y 1.6045 Z 0.1482 + Tot 1.6120 + Quadrupole Moments (Debye-Ang) + XX -47.5361 XY -0.9731 YY -43.7901 + XZ -11.7176 YZ -2.1153 ZZ -42.3591 + Octopole Moments (Debye-Ang^2) + XXX -21.4629 XXY 5.6563 XYY -0.1948 + YYY -5.4743 XXZ 2.1305 XYZ 3.0045 + YYZ 0.4978 XZZ -7.2328 YZZ -2.9802 + ZZZ 3.6011 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.4169 XXXY 54.6127 XXYY -225.2459 + XYYY 0.5713 YYYY -316.8374 XXXZ -139.0405 + XXYZ -21.6716 XYYZ -5.5021 YYYZ -4.5960 + XXZZ -186.3288 XYZZ 6.1075 YYZZ -65.0819 + XZZZ -14.9478 YZZZ -9.6301 ZZZZ -123.4286 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0085843 0.0156296 -0.0041303 -0.0141542 -0.0010391 -0.0053720 + 2 -0.0141226 0.0335139 0.0022775 -0.0156376 -0.0043895 -0.0019865 + 3 0.0085720 -0.0073284 0.0043045 -0.0038325 0.0005630 -0.0013689 + 7 8 9 10 11 12 + 1 -0.0001553 0.0006255 -0.0003918 -0.0009903 -0.0011893 0.0004819 + 2 -0.0008696 -0.0002059 0.0001546 -0.0002854 -0.0003615 -0.0002710 + 3 -0.0005414 0.0003453 0.0000417 -0.0011853 0.0003800 -0.0003495 + 13 14 15 16 17 18 + 1 0.0015402 0.0004752 0.0000116 0.0000410 0.0001475 -0.0001143 + 2 0.0024906 -0.0001701 -0.0000649 -0.0000659 -0.0000085 0.0000023 + 3 0.0006568 -0.0001559 -0.0001961 -0.0000745 0.0000998 0.0000694 + Max gradient component = 3.351E-02 + RMS gradient = 6.582E-03 + Gradient time: CPU 146.47 s wall 9.26 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581044 |G| = 0.008731 G.D1 = -0.008731 + IRC --- Point 2 E = -384.580581 |G| = 0.048366 G.D1 = 0.015356 + IRC --- Angle(G1/G2) = 108.51 Deg. Curvature = 0.1606 + IRC --- Minimum along SD direction = 0.054371 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3674240075 -1.1532344705 0.4697118115 + 2 O -2.6939361004 -0.2219046107 -0.5654721812 + 3 H -3.0620681961 -0.9725638634 1.1134173751 + 4 H -2.0575940685 0.5002976811 -0.3811182485 + 5 C -0.8322527232 1.7108246574 0.0403469884 + 6 C 0.2534535274 0.8088497145 0.4894114335 + 7 C 0.8286478995 -0.0972259295 -0.5971445460 + 8 C 2.0472315575 -0.8724547978 -0.1196423565 + 9 O 3.1110776005 -0.0352917279 0.2942561492 + 10 H -0.8174680182 2.1253288371 -0.9622804233 + 11 H -1.4572891573 2.2127554748 0.7699318729 + 12 H -0.0853459301 0.1935905578 1.3287579714 + 13 H 1.0642271347 1.4372498508 0.8885009668 + 14 H 0.0714281053 -0.8102501734 -0.9339892300 + 15 H 1.1044280843 0.5047810184 -1.4713067116 + 16 H 1.7880360822 -1.4735334608 0.7542702812 + 17 H 2.3789162466 -1.5641821071 -0.9028222661 + 18 H 3.4202572100 0.4595193605 -0.4661608431 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.60667518 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6473 shell pairs + There are 35235 function pairs ( 44382 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5806780570 1.19e-04 + 2 -384.5812151921 4.18e-05 + 3 -384.5812328010 4.48e-05 + 4 -384.5812876858 6.11e-06 + 5 -384.5812902000 3.08e-06 + 6 -384.5812909680 1.03e-06 + 7 -384.5812911100 3.51e-07 + 8 -384.5812911280 1.40e-07 + 9 -384.5812911294 6.41e-08 + 10 -384.5812911297 3.20e-08 + 11 -384.5812911299 1.54e-08 + 12 -384.5812911299 5.84e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 556.20s wall 35.00s + = 0.754961602 + SCF energy in the final basis set = -384.5812911299 + Total energy in the final basis set = -384.5812911299 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3028 -19.2939 -19.2486 -10.3275 -10.3078 -10.2903 -10.2835 -1.2235 + -1.1274 -0.9893 -0.9092 -0.8299 -0.7365 -0.6900 -0.6281 -0.5933 + -0.5864 -0.5570 -0.5495 -0.5341 -0.5126 -0.4973 -0.4691 -0.4499 + -0.4330 -0.4100 -0.3947 -0.3755 -0.3644 -0.3038 + -- Virtual -- + 0.0978 0.1066 0.1197 0.1436 0.1487 0.1586 0.1761 0.1925 + 0.1958 0.2032 0.2083 0.2193 0.2437 0.2612 0.2795 0.2995 + 0.3086 0.3124 0.3300 0.3417 0.3828 0.3852 0.4182 0.4378 + 0.4421 0.4489 0.4659 0.4693 0.4764 0.4834 0.4983 0.5011 + 0.5092 0.5146 0.5260 0.5360 0.5426 0.5573 0.5667 0.5822 + 0.5928 0.5995 0.6183 0.6439 0.6529 0.6694 0.6729 0.6980 + 0.7147 0.7353 0.7578 0.7701 0.7820 0.8448 0.8519 0.8926 + 0.9016 0.9157 0.9336 0.9416 0.9646 0.9767 1.0384 1.0498 + 1.0948 1.0958 1.1580 1.1882 1.2063 1.2121 1.2408 1.2610 + 1.2766 1.2781 1.2871 1.3152 1.3723 1.4163 1.4389 1.4725 + 1.5315 1.5559 1.5660 1.5897 1.6164 1.6374 1.6582 1.6649 + 1.6791 1.6925 1.7016 1.7301 1.7441 1.7764 1.8041 1.8197 + 1.8474 1.8593 1.8644 1.8768 1.9232 1.9301 1.9339 1.9781 + 1.9899 1.9992 2.0305 2.0614 2.0740 2.0973 2.1192 2.1308 + 2.1700 2.1740 2.1994 2.2399 2.2475 2.3101 2.3229 2.3388 + 2.3468 2.3571 2.3794 2.4036 2.4088 2.4326 2.4697 2.4855 + 2.5185 2.5269 2.5347 2.5700 2.5790 2.6173 2.6314 2.6460 + 2.6744 2.6970 2.7086 2.7241 2.7471 2.7587 2.7682 2.7764 + 2.7865 2.8149 2.8223 2.8492 2.8575 2.8942 2.9342 2.9416 + 2.9497 2.9838 3.0081 3.0745 3.0857 3.1237 3.1280 3.1404 + 3.1755 3.1866 3.2108 3.2361 3.2472 3.2865 3.3189 3.3317 + 3.3428 3.3574 3.3816 3.3907 3.4122 3.4447 3.4870 3.4980 + 3.5371 3.5895 3.6009 3.6305 3.6478 3.6820 3.7345 3.7719 + 3.8186 3.8370 3.8809 3.9449 3.9610 3.9767 4.0090 4.0698 + 4.0936 4.1557 4.1773 4.1848 4.2120 4.2861 4.3454 4.4281 + 4.5513 4.5712 4.6227 4.6474 4.6704 4.7363 4.8127 4.8409 + 4.8607 4.9091 4.9440 4.9509 4.9675 5.0821 5.2029 5.3482 + 5.3962 5.4351 5.4928 5.5387 5.5605 5.5664 5.8365 5.8745 + 5.9220 5.9488 6.0057 6.1960 6.3329 6.3888 6.3935 6.4243 + 6.4332 6.4545 6.5310 6.5460 6.7774 6.8323 6.8722 6.8755 + 7.0612 7.0954 7.1914 7.2351 7.3469 8.1426 22.3624 22.5011 + 22.5828 22.6186 43.4949 43.8710 43.8834 + + Beta MOs + -- Occupied -- +-19.3028 -19.2913 -19.2485 -10.3275 -10.2972 -10.2908 -10.2833 -1.2201 + -1.1272 -0.9844 -0.9008 -0.8164 -0.7237 -0.6804 -0.6223 -0.5921 + -0.5795 -0.5529 -0.5447 -0.5282 -0.5092 -0.4899 -0.4613 -0.4460 + -0.4279 -0.4085 -0.3886 -0.3716 -0.3626 + -- Virtual -- + -0.0134 0.0984 0.1071 0.1233 0.1457 0.1491 0.1606 0.1788 + 0.1940 0.1963 0.2032 0.2087 0.2209 0.2441 0.2653 0.2831 + 0.3017 0.3113 0.3133 0.3374 0.3562 0.3841 0.3889 0.4221 + 0.4407 0.4430 0.4554 0.4676 0.4735 0.4784 0.4857 0.5005 + 0.5046 0.5152 0.5198 0.5281 0.5370 0.5471 0.5585 0.5687 + 0.5856 0.5952 0.6013 0.6193 0.6466 0.6543 0.6706 0.6749 + 0.6996 0.7163 0.7370 0.7608 0.7809 0.7881 0.8475 0.8552 + 0.8950 0.9027 0.9187 0.9377 0.9454 0.9709 0.9817 1.0406 + 1.0521 1.0981 1.1057 1.1658 1.1908 1.2095 1.2139 1.2471 + 1.2644 1.2784 1.2816 1.2895 1.3193 1.3748 1.4197 1.4406 + 1.4728 1.5346 1.5595 1.5770 1.6179 1.6303 1.6389 1.6610 + 1.6668 1.6837 1.6959 1.7025 1.7311 1.7466 1.7803 1.8056 + 1.8229 1.8492 1.8618 1.8687 1.8790 1.9273 1.9320 1.9370 + 1.9818 1.9912 2.0022 2.0336 2.0630 2.0760 2.1040 2.1229 + 2.1384 2.1730 2.1789 2.2017 2.2425 2.2540 2.3127 2.3250 + 2.3438 2.3498 2.3592 2.3823 2.4099 2.4148 2.4372 2.4720 + 2.4892 2.5212 2.5311 2.5363 2.5712 2.5833 2.6205 2.6325 + 2.6524 2.6818 2.6994 2.7179 2.7257 2.7484 2.7654 2.7698 + 2.7809 2.7907 2.8173 2.8258 2.8522 2.8670 2.8996 2.9391 + 2.9527 2.9569 2.9875 3.0102 3.0825 3.0921 3.1319 3.1432 + 3.1604 3.1795 3.1912 3.2214 3.2383 3.2635 3.2952 3.3262 + 3.3426 3.3539 3.3668 3.3879 3.4076 3.4208 3.4470 3.4921 + 3.5062 3.5430 3.5959 3.6106 3.6349 3.6529 3.6914 3.7449 + 3.7825 3.8205 3.8405 3.8908 3.9549 3.9641 3.9783 4.0170 + 4.0732 4.1020 4.1627 4.1844 4.1874 4.2222 4.2946 4.3503 + 4.4302 4.5602 4.5771 4.6251 4.6510 4.6727 4.7374 4.8198 + 4.8480 4.8625 4.9107 4.9453 4.9521 4.9692 5.0887 5.2060 + 5.3484 5.3984 5.4353 5.4951 5.5428 5.5609 5.5693 5.8367 + 5.8747 5.9236 5.9511 6.0058 6.1977 6.3410 6.3893 6.3968 + 6.4274 6.4359 6.4582 6.5352 6.5463 6.7776 6.8336 6.8736 + 6.8783 7.0614 7.0984 7.1941 7.2352 7.3507 8.1438 22.3783 + 22.5027 22.5828 22.6193 43.4957 43.8711 43.8853 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337144 0.002223 + 2 O -0.317830 0.070294 + 3 H 0.333799 0.000014 + 4 H 0.317354 0.005615 + 5 C -0.434841 0.920649 + 6 C -0.134755 -0.057005 + 7 C -0.268719 0.016521 + 8 C 0.007289 -0.001302 + 9 O -0.475303 0.001847 + 10 H 0.165523 -0.019277 + 11 H 0.168204 -0.020573 + 12 H 0.115248 0.018145 + 13 H 0.126139 0.063120 + 14 H 0.133884 -0.000046 + 15 H 0.094538 -0.000719 + 16 H 0.096276 0.000029 + 17 H 0.102067 0.000425 + 18 H 0.308270 0.000042 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1063 Y 1.6432 Z 0.1596 + Tot 1.6544 + Quadrupole Moments (Debye-Ang) + XX -47.7035 XY -0.9935 YY -43.6595 + XZ -11.7321 YZ -2.0524 ZZ -42.3639 + Octopole Moments (Debye-Ang^2) + XXX -20.8457 XXY 5.6155 XYY -0.1378 + YYY -5.1472 XXZ 2.0510 XYZ 2.8296 + YYZ 0.5021 XZZ -7.1027 YZZ -2.9438 + ZZZ 3.6339 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1111.7469 XXXY 55.3819 XXYY -224.5749 + XYYY 1.4698 YYYY -313.5597 XXXZ -138.2962 + XXYZ -21.1996 XYYZ -5.3180 YYYZ -4.5876 + XXZZ -186.2884 XYZZ 6.3307 YYZZ -64.5046 + XZZZ -14.6324 YZZZ -9.6784 ZZZZ -122.5787 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0028034 0.0059156 -0.0007654 -0.0017128 -0.0014884 -0.0023051 + 2 -0.0041321 0.0118732 0.0015167 -0.0029917 -0.0026110 -0.0012317 + 3 0.0022332 -0.0020353 0.0009978 0.0006723 0.0000031 -0.0006034 + 7 8 9 10 11 12 + 1 -0.0001423 0.0001960 -0.0002758 -0.0009098 -0.0010115 0.0003695 + 2 -0.0005875 -0.0001362 0.0001525 -0.0009515 -0.0008492 -0.0007923 + 3 -0.0002539 0.0001294 0.0000695 -0.0003843 0.0000626 -0.0000469 + 13 14 15 16 17 18 + 1 -0.0012193 0.0004070 -0.0000851 0.0001051 0.0002177 -0.0000989 + 2 0.0016430 -0.0005969 -0.0001370 -0.0001200 -0.0000687 0.0000202 + 3 -0.0005622 -0.0004996 0.0000323 0.0000100 0.0001163 0.0000590 + Max gradient component = 1.187E-02 + RMS gradient = 2.164E-03 + Gradient time: CPU 148.07 s wall 9.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.054371 + IRC --- Point 1 E = -384.581044 |G| = 0.008731 G.D1 = -0.008731 + IRC --- Point 2 E = -384.581291 |G| = 0.015902 G.D1 = -0.000315 + IRC --- Angle(G1/G2) = 88.86 Deg. Curvature = 0.1548 + IRC --- Minimum along SD direction = 0.056407 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.076127 + IRC --- chosen bisector length : B_len = 0.038063 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3708970833 -1.1461023736 0.4647367837 + 2 O -2.6966874250 -0.2321195390 -0.5607336585 + 3 H -3.0595012036 -0.9721133676 1.1109344475 + 4 H -2.0490659262 0.5077281519 -0.3768872008 + 5 C -0.8336113319 1.7107027354 0.0398727240 + 6 C 0.2545376148 0.8086609388 0.4896434527 + 7 C 0.8285559358 -0.0974046389 -0.5970583899 + 8 C 2.0469738097 -0.8724920344 -0.1197470029 + 9 O 3.1109785263 -0.0351763231 0.2943361570 + 10 H -0.8180965738 2.1239753487 -0.9618328486 + 11 H -1.4579123996 2.2116391121 0.7696787613 + 12 H -0.0851728933 0.1925025417 1.3290113044 + 13 H 1.0607768041 1.4376599992 0.8869554406 + 14 H 0.0716562154 -0.8111047892 -0.9346788945 + 15 H 1.1042748110 0.5046124798 -1.4710704268 + 16 H 1.7881736909 -1.4736732002 0.7543559702 + 17 H 2.3791435354 -1.5642899084 -0.9027209922 + 18 H 3.4201991400 0.4595508784 -0.4661275837 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.85297869 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6472 shell pairs + There are 35214 function pairs ( 44352 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808648479 9.21e-05 + 2 -384.5811620108 3.24e-05 + 3 -384.5811701891 3.43e-05 + 4 -384.5812018407 4.18e-06 + 5 -384.5812030761 2.11e-06 + 6 -384.5812034208 7.64e-07 + 7 -384.5812035027 2.59e-07 + 8 -384.5812035129 7.33e-08 + 9 -384.5812035133 4.04e-08 + 10 -384.5812035134 1.69e-08 + 11 -384.5812035134 6.99e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 512.89s wall 32.00s + = 0.755097781 + SCF energy in the final basis set = -384.5812035134 + Total energy in the final basis set = -384.5812035134 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3005 -19.2933 -19.2487 -10.3276 -10.3086 -10.2905 -10.2837 -1.2292 + -1.1274 -0.9828 -0.9094 -0.8302 -0.7369 -0.6905 -0.6298 -0.5934 + -0.5873 -0.5572 -0.5498 -0.5344 -0.5141 -0.4977 -0.4691 -0.4504 + -0.4331 -0.4101 -0.3924 -0.3722 -0.3644 -0.3039 + -- Virtual -- + 0.1010 0.1082 0.1222 0.1468 0.1490 0.1608 0.1766 0.1925 + 0.1958 0.2031 0.2083 0.2192 0.2433 0.2602 0.2792 0.2985 + 0.3086 0.3122 0.3295 0.3419 0.3826 0.3849 0.4176 0.4378 + 0.4416 0.4484 0.4650 0.4690 0.4770 0.4834 0.4983 0.5011 + 0.5094 0.5148 0.5258 0.5361 0.5420 0.5575 0.5665 0.5819 + 0.5933 0.5994 0.6184 0.6443 0.6530 0.6683 0.6730 0.6977 + 0.7152 0.7346 0.7579 0.7692 0.7821 0.8446 0.8521 0.8927 + 0.9011 0.9154 0.9333 0.9415 0.9648 0.9763 1.0381 1.0492 + 1.0940 1.0953 1.1578 1.1890 1.2059 1.2117 1.2411 1.2622 + 1.2763 1.2776 1.2883 1.3155 1.3718 1.4179 1.4387 1.4724 + 1.5311 1.5556 1.5658 1.5889 1.6158 1.6371 1.6578 1.6644 + 1.6788 1.6923 1.7008 1.7305 1.7442 1.7784 1.8039 1.8216 + 1.8477 1.8612 1.8767 1.8824 1.9247 1.9311 1.9337 1.9772 + 1.9895 1.9991 2.0310 2.0611 2.0743 2.0972 2.1214 2.1349 + 2.1725 2.1764 2.2000 2.2408 2.2503 2.3122 2.3245 2.3379 + 2.3481 2.3597 2.3823 2.4059 2.4096 2.4319 2.4701 2.4871 + 2.5217 2.5297 2.5351 2.5720 2.5782 2.6203 2.6332 2.6477 + 2.6747 2.6980 2.7088 2.7260 2.7469 2.7656 2.7691 2.7782 + 2.7861 2.8151 2.8231 2.8527 2.8593 2.9014 2.9338 2.9372 + 2.9503 2.9849 3.0107 3.0743 3.0854 3.1231 3.1275 3.1394 + 3.1754 3.1867 3.2111 3.2359 3.2473 3.2863 3.3178 3.3309 + 3.3425 3.3577 3.3808 3.3884 3.4113 3.4442 3.4863 3.4971 + 3.5376 3.5889 3.6013 3.6303 3.6475 3.6815 3.7333 3.7698 + 3.8246 3.8369 3.8799 3.9445 3.9602 3.9759 4.0090 4.0693 + 4.0944 4.1550 4.1772 4.2059 4.2216 4.2861 4.3452 4.4287 + 4.5537 4.5710 4.6221 4.6468 4.6692 4.7363 4.8121 4.8404 + 4.8555 4.9050 4.9361 4.9496 4.9644 5.0819 5.1887 5.3480 + 5.3998 5.4350 5.4920 5.5455 5.5607 5.5795 5.8362 5.8741 + 5.9612 5.9850 6.0054 6.2087 6.3033 6.3888 6.3956 6.4372 + 6.4472 6.4666 6.5342 6.5459 6.7773 6.8447 6.8732 6.8796 + 7.0611 7.1285 7.2058 7.2349 7.3598 8.2097 22.3646 22.5005 + 22.5829 22.6192 43.5094 43.8708 43.9001 + + Beta MOs + -- Occupied -- +-19.3005 -19.2904 -19.2486 -10.3276 -10.2981 -10.2910 -10.2835 -1.2256 + -1.1272 -0.9775 -0.9011 -0.8168 -0.7241 -0.6812 -0.6239 -0.5922 + -0.5799 -0.5529 -0.5449 -0.5287 -0.5105 -0.4903 -0.4614 -0.4465 + -0.4282 -0.4087 -0.3849 -0.3676 -0.3627 + -- Virtual -- + -0.0151 0.1013 0.1086 0.1260 0.1479 0.1498 0.1632 0.1798 + 0.1940 0.1964 0.2031 0.2086 0.2207 0.2439 0.2649 0.2829 + 0.3009 0.3110 0.3134 0.3368 0.3567 0.3839 0.3886 0.4217 + 0.4406 0.4428 0.4553 0.4674 0.4725 0.4782 0.4857 0.5007 + 0.5045 0.5157 0.5197 0.5277 0.5371 0.5465 0.5586 0.5686 + 0.5850 0.5957 0.6011 0.6193 0.6470 0.6544 0.6695 0.6748 + 0.6993 0.7168 0.7365 0.7609 0.7800 0.7880 0.8473 0.8556 + 0.8951 0.9023 0.9184 0.9375 0.9454 0.9711 0.9812 1.0403 + 1.0516 1.0977 1.1048 1.1656 1.1917 1.2092 1.2135 1.2477 + 1.2652 1.2780 1.2811 1.2907 1.3195 1.3743 1.4214 1.4406 + 1.4728 1.5343 1.5592 1.5764 1.6177 1.6292 1.6385 1.6606 + 1.6662 1.6834 1.6954 1.7018 1.7315 1.7466 1.7826 1.8054 + 1.8248 1.8497 1.8664 1.8788 1.8840 1.9281 1.9332 1.9371 + 1.9810 1.9909 2.0020 2.0343 2.0629 2.0764 2.1036 2.1249 + 2.1416 2.1745 2.1830 2.2026 2.2432 2.2570 2.3148 2.3264 + 2.3428 2.3511 2.3617 2.3853 2.4106 2.4175 2.4363 2.4724 + 2.4905 2.5248 2.5332 2.5370 2.5734 2.5824 2.6236 2.6342 + 2.6547 2.6818 2.7004 2.7182 2.7282 2.7482 2.7694 2.7723 + 2.7835 2.7901 2.8172 2.8267 2.8561 2.8681 2.9066 2.9395 + 2.9514 2.9538 2.9885 3.0131 3.0823 3.0918 3.1313 3.1422 + 3.1592 3.1794 3.1913 3.2218 3.2380 3.2633 3.2950 3.3254 + 3.3416 3.3539 3.3671 3.3872 3.4057 3.4189 3.4465 3.4918 + 3.5046 3.5435 3.5953 3.6107 3.6348 3.6527 3.6910 3.7441 + 3.7804 3.8265 3.8404 3.8894 3.9544 3.9635 3.9774 4.0173 + 4.0728 4.1029 4.1619 4.1848 4.2131 4.2265 4.2946 4.3500 + 4.4306 4.5625 4.5768 4.6245 4.6505 4.6715 4.7374 4.8191 + 4.8470 4.8582 4.9068 4.9378 4.9507 4.9660 5.0883 5.1923 + 5.3482 5.4024 5.4352 5.4956 5.5486 5.5609 5.5827 5.8363 + 5.8743 5.9634 5.9874 6.0055 6.2115 6.3122 6.3892 6.3995 + 6.4400 6.4499 6.4702 6.5388 6.5463 6.7775 6.8463 6.8737 + 6.8839 7.0613 7.1320 7.2089 7.2350 7.3634 8.2110 22.3804 + 22.5021 22.5829 22.6199 43.5102 43.8709 43.9022 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335420 0.003579 + 2 O -0.319958 0.079097 + 3 H 0.332004 -0.000011 + 4 H 0.317264 0.003321 + 5 C -0.434047 0.912909 + 6 C -0.134644 -0.055960 + 7 C -0.269013 0.016244 + 8 C 0.006972 -0.001312 + 9 O -0.475385 0.001821 + 10 H 0.166004 -0.018960 + 11 H 0.168854 -0.020292 + 12 H 0.115279 0.017936 + 13 H 0.126335 0.061873 + 14 H 0.134392 -0.000023 + 15 H 0.094517 -0.000710 + 16 H 0.096423 0.000032 + 17 H 0.102184 0.000418 + 18 H 0.308240 0.000039 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1386 Y 1.6708 Z 0.1607 + Tot 1.6843 + Quadrupole Moments (Debye-Ang) + XX -47.8091 XY -1.0221 YY -43.6032 + XZ -11.7283 YZ -2.0291 ZZ -42.3644 + Octopole Moments (Debye-Ang^2) + XXX -20.4236 XXY 5.6721 XYY -0.1115 + YYY -4.9699 XXZ 2.0185 XYZ 2.7774 + YYZ 0.5041 XZZ -7.0173 YZZ -2.9013 + ZZZ 3.6433 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1113.5419 XXXY 55.0982 XXYY -224.5541 + XYYY 1.3175 YYYY -312.6874 XXXZ -138.1347 + XXYZ -21.1062 XYYZ -5.2888 YYYZ -4.7055 + XXZZ -186.5468 XYZZ 6.2207 YYZZ -64.3395 + XZZZ -14.5934 YZZZ -9.8486 ZZZZ -122.1900 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018678 -0.0024923 0.0018976 0.0080146 -0.0014945 0.0003570 + 2 0.0044925 -0.0066897 0.0008967 0.0068817 -0.0003134 -0.0004482 + 3 -0.0032402 0.0024424 -0.0017531 0.0042003 -0.0004285 0.0000174 + 7 8 9 10 11 12 + 1 -0.0001302 -0.0000932 -0.0001655 -0.0009544 -0.0008265 0.0001738 + 2 -0.0003964 -0.0000521 0.0001873 -0.0014897 -0.0012694 -0.0011530 + 3 -0.0000719 -0.0000008 0.0001138 0.0003411 -0.0002323 0.0002764 + 13 14 15 16 17 18 + 1 -0.0028867 0.0003123 -0.0001299 0.0001270 0.0002630 -0.0001043 + 2 0.0006369 -0.0008753 -0.0001713 -0.0001623 -0.0001006 0.0000262 + 3 -0.0013351 -0.0006975 0.0001186 0.0000792 0.0001139 0.0000563 + Max gradient component = 8.015E-03 + RMS gradient = 2.152E-03 + Gradient time: CPU 161.21 s wall 10.34 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581291 G.B = -0.011133 + IRC --- bisector search: b = 0.038063 E = -384.581204 G.B = 0.015446 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.577082106051803E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3688630093 -1.1502794242 0.4676505050 + 2 O -2.6950760585 -0.2261369685 -0.5635088660 + 3 H -3.0610046124 -0.9723772092 1.1123886221 + 4 H -2.0540605979 0.5033763528 -0.3793651958 + 5 C -0.8328156364 1.7107741414 0.0401504861 + 6 C 0.2539026981 0.8087714990 0.4895075662 + 7 C 0.8286097961 -0.0972999743 -0.5971088489 + 8 C 2.0471247647 -0.8724702260 -0.1196857147 + 9 O 3.1110365511 -0.0352439122 0.2942892989 + 10 H -0.8177284480 2.1247680454 -0.9620949794 + 11 H -1.4575473857 2.2122929315 0.7698270010 + 12 H -0.0852742356 0.1931397594 1.3288629350 + 13 H 1.0627975570 1.4374197879 0.8878606079 + 14 H 0.0715226183 -0.8106042669 -0.9342749792 + 15 H 1.1043645785 0.5047111877 -1.4712088116 + 16 H 1.7880930977 -1.4735913591 0.7543057848 + 17 H 2.3790104193 -1.5642267725 -0.9027803052 + 18 H 3.4202331498 0.4595324193 -0.4661470628 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.70743626 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6472 shell pairs + There are 35214 function pairs ( 44352 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5812603048 5.41e-05 + 2 -384.5813632871 1.91e-05 + 3 -384.5813660096 2.04e-05 + 4 -384.5813772007 2.51e-06 + 5 -384.5813776311 1.26e-06 + 6 -384.5813777504 4.40e-07 + 7 -384.5813777769 1.46e-07 + 8 -384.5813777801 4.34e-08 + 9 -384.5813777802 2.38e-08 + 10 -384.5813777802 1.00e-08 + 11 -384.5813777802 4.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 511.62s wall 32.00s + = 0.755012607 + SCF energy in the final basis set = -384.5813777802 + Total energy in the final basis set = -384.5813777802 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3019 -19.2937 -19.2486 -10.3275 -10.3081 -10.2904 -10.2836 -1.2258 + -1.1274 -0.9866 -0.9093 -0.8300 -0.7367 -0.6903 -0.6288 -0.5934 + -0.5867 -0.5571 -0.5496 -0.5342 -0.5132 -0.4974 -0.4691 -0.4501 + -0.4330 -0.4101 -0.3938 -0.3741 -0.3644 -0.3038 + -- Virtual -- + 0.0995 0.1072 0.1207 0.1450 0.1488 0.1594 0.1763 0.1925 + 0.1958 0.2031 0.2083 0.2192 0.2435 0.2608 0.2794 0.2991 + 0.3086 0.3123 0.3298 0.3417 0.3827 0.3851 0.4180 0.4378 + 0.4419 0.4487 0.4656 0.4691 0.4766 0.4834 0.4983 0.5011 + 0.5093 0.5147 0.5259 0.5361 0.5423 0.5574 0.5666 0.5821 + 0.5930 0.5994 0.6183 0.6441 0.6530 0.6689 0.6730 0.6979 + 0.7149 0.7350 0.7578 0.7697 0.7821 0.8447 0.8520 0.8926 + 0.9014 0.9156 0.9335 0.9416 0.9647 0.9765 1.0383 1.0495 + 1.0945 1.0956 1.1579 1.1885 1.2062 1.2119 1.2409 1.2615 + 1.2765 1.2779 1.2876 1.3153 1.3721 1.4170 1.4387 1.4724 + 1.5313 1.5558 1.5659 1.5894 1.6161 1.6373 1.6580 1.6647 + 1.6790 1.6924 1.7012 1.7303 1.7441 1.7773 1.8041 1.8205 + 1.8476 1.8610 1.8687 1.8790 1.9239 1.9305 1.9338 1.9777 + 1.9897 1.9992 2.0307 2.0613 2.0742 2.0973 2.1201 2.1326 + 2.1711 2.1749 2.1996 2.2403 2.2486 2.3111 2.3235 2.3384 + 2.3474 2.3580 2.3805 2.4046 2.4091 2.4323 2.4699 2.4862 + 2.5201 2.5278 2.5349 2.5708 2.5786 2.6186 2.6321 2.6467 + 2.6745 2.6974 2.7087 2.7249 2.7471 2.7617 2.7684 2.7772 + 2.7863 2.8149 2.8226 2.8509 2.8581 2.8970 2.9342 2.9394 + 2.9499 2.9843 3.0091 3.0744 3.0856 3.1234 3.1278 3.1400 + 3.1754 3.1866 3.2109 3.2360 3.2472 3.2864 3.3184 3.3314 + 3.3426 3.3575 3.3813 3.3897 3.4118 3.4445 3.4867 3.4976 + 3.5373 3.5892 3.6010 3.6304 3.6477 3.6818 3.7340 3.7710 + 3.8211 3.8370 3.8804 3.9447 3.9607 3.9764 4.0090 4.0696 + 4.0939 4.1554 4.1773 4.1964 4.2131 4.2860 4.3453 4.4284 + 4.5523 4.5711 4.6224 4.6471 4.6699 4.7363 4.8124 4.8407 + 4.8584 4.9073 4.9413 4.9503 4.9655 5.0820 5.1970 5.3481 + 5.3980 5.4351 5.4934 5.5400 5.5607 5.5716 5.8364 5.8744 + 5.9388 5.9637 6.0055 6.2018 6.3207 6.3889 6.3945 6.4287 + 6.4388 6.4594 6.5323 6.5460 6.7774 6.8376 6.8729 6.8768 + 7.0612 7.1092 7.1971 7.2350 7.3516 8.1700 22.3633 22.5009 + 22.5828 22.6189 43.5009 43.8709 43.8906 + + Beta MOs + -- Occupied -- +-19.3018 -19.2909 -19.2485 -10.3275 -10.2976 -10.2909 -10.2834 -1.2223 + -1.1272 -0.9815 -0.9010 -0.8166 -0.7239 -0.6808 -0.6230 -0.5922 + -0.5796 -0.5529 -0.5448 -0.5284 -0.5097 -0.4901 -0.4613 -0.4462 + -0.4280 -0.4086 -0.3871 -0.3699 -0.3626 + -- Virtual -- + -0.0141 0.0998 0.1077 0.1244 0.1467 0.1492 0.1615 0.1791 + 0.1940 0.1964 0.2032 0.2086 0.2208 0.2440 0.2651 0.2830 + 0.3014 0.3112 0.3133 0.3372 0.3564 0.3840 0.3888 0.4219 + 0.4406 0.4429 0.4554 0.4676 0.4731 0.4782 0.4857 0.5006 + 0.5046 0.5154 0.5198 0.5279 0.5371 0.5468 0.5585 0.5687 + 0.5853 0.5954 0.6012 0.6193 0.6468 0.6544 0.6702 0.6749 + 0.6995 0.7165 0.7368 0.7608 0.7805 0.7880 0.8474 0.8554 + 0.8950 0.9025 0.9186 0.9376 0.9454 0.9710 0.9815 1.0405 + 1.0519 1.0979 1.1053 1.1657 1.1911 1.2094 1.2137 1.2473 + 1.2647 1.2782 1.2814 1.2900 1.3194 1.3746 1.4205 1.4405 + 1.4728 1.5345 1.5593 1.5767 1.6179 1.6299 1.6388 1.6608 + 1.6666 1.6836 1.6957 1.7022 1.7313 1.7466 1.7814 1.8056 + 1.8237 1.8495 1.8655 1.8711 1.8810 1.9277 1.9325 1.9370 + 1.9815 1.9911 2.0021 2.0339 2.0630 2.0762 2.1039 2.1237 + 2.1398 2.1736 2.1806 2.2020 2.2428 2.2553 2.3137 2.3255 + 2.3434 2.3505 2.3601 2.3834 2.4101 2.4160 2.4368 2.4722 + 2.4897 2.5229 2.5318 2.5365 2.5720 2.5829 2.6218 2.6331 + 2.6534 2.6818 2.6998 2.7181 2.7267 2.7483 2.7678 2.7700 + 2.7820 2.7904 2.8173 2.8262 2.8539 2.8674 2.9024 2.9392 + 2.9528 2.9548 2.9879 3.0113 3.0824 3.0920 3.1316 3.1428 + 3.1599 3.1794 3.1912 3.2215 3.2382 3.2634 3.2951 3.3259 + 3.3422 3.3539 3.3669 3.3876 3.4068 3.4200 3.4468 3.4920 + 3.5055 3.5432 3.5957 3.6107 3.6349 3.6528 3.6912 3.7446 + 3.7816 3.8229 3.8405 3.8901 3.9547 3.9639 3.9779 4.0171 + 4.0730 4.1023 4.1624 4.1849 4.1991 4.2226 4.2946 4.3502 + 4.4303 4.5612 4.5770 4.6248 4.6508 4.6722 4.7374 4.8195 + 4.8477 4.8605 4.9090 4.9428 4.9515 4.9671 5.0886 5.2003 + 5.3483 5.4004 5.4352 5.4963 5.5437 5.5609 5.5747 5.8365 + 5.8745 5.9406 5.9660 6.0056 6.2038 6.3295 6.3892 6.3981 + 6.4316 6.4413 6.4631 6.5367 6.5463 6.7776 6.8391 6.8737 + 6.8806 7.0613 7.1124 7.2001 7.2351 7.3553 8.1713 22.3792 + 22.5025 22.5828 22.6195 43.5017 43.8710 43.8925 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336489 0.002738 + 2 O -0.318831 0.073829 + 3 H 0.333062 0.000004 + 4 H 0.317494 0.004712 + 5 C -0.434544 0.917555 + 6 C -0.134720 -0.056582 + 7 C -0.268836 0.016410 + 8 C 0.007155 -0.001307 + 9 O -0.475337 0.001836 + 10 H 0.165732 -0.019146 + 11 H 0.168480 -0.020458 + 12 H 0.115271 0.018063 + 13 H 0.126222 0.062605 + 14 H 0.134098 -0.000037 + 15 H 0.094529 -0.000716 + 16 H 0.096339 0.000030 + 17 H 0.102116 0.000422 + 18 H 0.308258 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1199 Y 1.6552 Z 0.1599 + Tot 1.6672 + Quadrupole Moments (Debye-Ang) + XX -47.7481 XY -1.0065 YY -43.6363 + XZ -11.7301 YZ -2.0427 ZZ -42.3641 + Octopole Moments (Debye-Ang^2) + XXX -20.6669 XXY 5.6416 XYY -0.1259 + YYY -5.0723 XXZ 2.0369 XYZ 2.8080 + YYZ 0.5028 XZZ -7.0670 YZZ -2.9259 + ZZZ 3.6380 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.5039 XXXY 55.2574 XXYY -224.5683 + XYYY 1.4037 YYYY -313.1971 XXXZ -138.2280 + XXYZ -21.1611 XYYZ -5.3056 YYYZ -4.6364 + XXZZ -186.3960 XYZZ 6.2846 YYZZ -64.4357 + XZZZ -14.6164 YZZZ -9.7492 ZZZZ -122.4171 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008957 0.0021946 0.0003376 0.0025388 -0.0015084 -0.0012030 + 2 -0.0006336 0.0040325 0.0012550 0.0013395 -0.0016740 -0.0009104 + 3 0.0000513 -0.0003489 -0.0001298 0.0022083 -0.0001813 -0.0003477 + 7 8 9 10 11 12 + 1 -0.0001372 0.0000762 -0.0002300 -0.0009264 -0.0009331 0.0002884 + 2 -0.0005079 -0.0001013 0.0001667 -0.0011725 -0.0010215 -0.0009420 + 3 -0.0001782 0.0000754 0.0000878 -0.0000834 -0.0000591 0.0000876 + 13 14 15 16 17 18 + 1 -0.0019063 0.0003674 -0.0001038 0.0001142 0.0002365 -0.0001012 + 2 0.0012296 -0.0007121 -0.0001513 -0.0001375 -0.0000820 0.0000227 + 3 -0.0008803 -0.0005818 0.0000681 0.0000387 0.0001153 0.0000579 + Max gradient component = 4.032E-03 + RMS gradient = 1.031E-03 + Gradient time: CPU 163.13 s wall 10.37 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 7 E= -384.581378 |G|= 0.007573 S_lin= 0.6080 S_tot= 0.6821 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3782506451 -1.1436382229 0.4671133033 + 2 O -2.7180784724 -0.2684024792 -0.5598522776 + 3 H -3.0645431004 -0.9855310297 1.1137485860 + 4 H -2.0806707893 0.4893365228 -0.4025108875 + 5 C -0.8170052065 1.7283203122 0.0420505149 + 6 C 0.2665121783 0.8183139446 0.4931516879 + 7 C 0.8300473863 -0.0919769573 -0.5952414542 + 8 C 2.0463256571 -0.8714087525 -0.1204756738 + 9 O 3.1134467623 -0.0369914036 0.2933689858 + 10 H -0.8080180548 2.1370575208 -0.9612208650 + 11 H -1.4477674849 2.2229992604 0.7704468947 + 12 H -0.0882973178 0.2030129426 1.3279450371 + 13 H 1.0827784583 1.4245319758 0.8970869571 + 14 H 0.0676721094 -0.8031404821 -0.9281768881 + 15 H 1.1054523533 0.5062967721 -1.4719227345 + 16 H 1.7868960439 -1.4721502650 0.7538998490 + 17 H 2.3765318312 -1.5633677560 -0.9039891933 + 18 H 3.4212935378 0.4592941080 -0.4667537982 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.46564311 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5802295180 1.59e-04 + 2 -384.5813733636 3.23e-05 + 3 -384.5814292862 2.84e-05 + 4 -384.5814510757 7.53e-06 + 5 -384.5814536401 2.37e-06 + 6 -384.5814539338 7.05e-07 + 7 -384.5814539841 3.10e-07 + 8 -384.5814539945 1.20e-07 + 9 -384.5814539965 5.63e-08 + 10 -384.5814539970 2.79e-08 + 11 -384.5814539970 1.27e-08 + 12 -384.5814539970 5.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 594.54s wall 37.00s + = 0.755028557 + SCF energy in the final basis set = -384.5814539970 + Total energy in the final basis set = -384.5814539970 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.2994 -19.2935 -19.2486 -10.3274 -10.3085 -10.2898 -10.2835 -1.2386 + -1.1272 -0.9799 -0.9087 -0.8293 -0.7364 -0.6902 -0.6351 -0.5931 + -0.5883 -0.5581 -0.5496 -0.5343 -0.5171 -0.4974 -0.4688 -0.4498 + -0.4327 -0.4099 -0.3907 -0.3693 -0.3644 -0.3035 + -- Virtual -- + 0.1024 0.1098 0.1242 0.1485 0.1508 0.1640 0.1782 0.1927 + 0.1961 0.2042 0.2081 0.2191 0.2426 0.2576 0.2774 0.2983 + 0.3078 0.3126 0.3305 0.3419 0.3823 0.3840 0.4161 0.4379 + 0.4410 0.4477 0.4632 0.4688 0.4776 0.4839 0.4990 0.5018 + 0.5093 0.5151 0.5260 0.5364 0.5417 0.5573 0.5662 0.5810 + 0.5949 0.6002 0.6170 0.6462 0.6530 0.6670 0.6723 0.6986 + 0.7160 0.7317 0.7547 0.7688 0.7801 0.8416 0.8518 0.8937 + 0.9028 0.9141 0.9303 0.9384 0.9651 0.9746 1.0373 1.0481 + 1.0905 1.0932 1.1588 1.1898 1.2023 1.2109 1.2384 1.2620 + 1.2764 1.2770 1.2901 1.3174 1.3718 1.4149 1.4375 1.4717 + 1.5300 1.5544 1.5636 1.5757 1.6168 1.6377 1.6563 1.6643 + 1.6790 1.6925 1.6976 1.7307 1.7439 1.7759 1.8045 1.8220 + 1.8498 1.8628 1.8845 1.8921 1.9226 1.9322 1.9337 1.9772 + 1.9882 1.9976 2.0295 2.0598 2.0740 2.0966 2.1230 2.1337 + 2.1721 2.1775 2.1952 2.2403 2.2520 2.3154 2.3254 2.3345 + 2.3460 2.3610 2.3805 2.3960 2.4108 2.4307 2.4693 2.4830 + 2.5154 2.5290 2.5361 2.5725 2.5769 2.6187 2.6332 2.6512 + 2.6708 2.6946 2.7054 2.7277 2.7469 2.7680 2.7719 2.7788 + 2.7868 2.8106 2.8210 2.8552 2.8576 2.9049 2.9274 2.9376 + 2.9496 2.9851 3.0137 3.0741 3.0859 3.1181 3.1249 3.1361 + 3.1745 3.1797 3.2070 3.2362 3.2417 3.2809 3.3103 3.3256 + 3.3324 3.3549 3.3721 3.3814 3.4102 3.4445 3.4831 3.4944 + 3.5348 3.5901 3.5971 3.6295 3.6481 3.6758 3.7249 3.7642 + 3.8262 3.8377 3.8728 3.9448 3.9607 3.9749 3.9978 4.0697 + 4.0890 4.1515 4.1756 4.2120 4.2526 4.2865 4.3431 4.4273 + 4.5470 4.5697 4.6200 4.6428 4.6699 4.7357 4.8111 4.8412 + 4.8507 4.9006 4.9225 4.9495 4.9655 5.0774 5.1745 5.3479 + 5.3985 5.4348 5.4905 5.5604 5.5650 5.5917 5.8354 5.8732 + 5.9994 6.0051 6.0312 6.2124 6.2860 6.3887 6.3966 6.4536 + 6.4622 6.4784 6.5364 6.5456 6.7775 6.8540 6.8733 6.8885 + 7.0616 7.1667 7.2297 7.2349 7.3813 8.2826 22.3573 22.4982 + 22.5818 22.6182 43.5153 43.8711 43.9064 + + Beta MOs + -- Occupied -- +-19.2994 -19.2910 -19.2485 -10.3274 -10.2979 -10.2903 -10.2833 -1.2355 + -1.1270 -0.9753 -0.9006 -0.8157 -0.7234 -0.6808 -0.6300 -0.5919 + -0.5815 -0.5541 -0.5448 -0.5284 -0.5139 -0.4900 -0.4611 -0.4459 + -0.4277 -0.4086 -0.3838 -0.3650 -0.3626 + -- Virtual -- + -0.0147 0.1025 0.1101 0.1281 0.1487 0.1517 0.1670 0.1819 + 0.1942 0.1968 0.2043 0.2084 0.2206 0.2437 0.2630 0.2809 + 0.3004 0.3103 0.3131 0.3374 0.3577 0.3839 0.3878 0.4205 + 0.4407 0.4428 0.4543 0.4659 0.4699 0.4783 0.4859 0.5012 + 0.5050 0.5161 0.5197 0.5281 0.5372 0.5459 0.5584 0.5683 + 0.5839 0.5972 0.6019 0.6179 0.6489 0.6545 0.6684 0.6737 + 0.7003 0.7179 0.7337 0.7577 0.7795 0.7852 0.8446 0.8546 + 0.8965 0.9042 0.9169 0.9350 0.9420 0.9720 0.9791 1.0397 + 1.0506 1.0951 1.1010 1.1670 1.1924 1.2063 1.2124 1.2447 + 1.2648 1.2774 1.2804 1.2930 1.3211 1.3744 1.4187 1.4393 + 1.4720 1.5337 1.5584 1.5749 1.6097 1.6241 1.6391 1.6585 + 1.6662 1.6834 1.6952 1.6986 1.7319 1.7461 1.7800 1.8060 + 1.8252 1.8516 1.8682 1.8872 1.8930 1.9259 1.9341 1.9367 + 1.9810 1.9898 2.0001 2.0327 2.0616 2.0756 2.1038 2.1259 + 2.1403 2.1753 2.1839 2.1976 2.2440 2.2570 2.3177 2.3272 + 2.3393 2.3491 2.3629 2.3839 2.4051 2.4147 2.4350 2.4718 + 2.4861 2.5187 2.5320 2.5378 2.5737 2.5812 2.6222 2.6343 + 2.6598 2.6765 2.6980 2.7150 2.7299 2.7482 2.7716 2.7744 + 2.7834 2.7902 2.8144 2.8241 2.8598 2.8637 2.9093 2.9387 + 2.9441 2.9537 2.9894 3.0161 3.0829 3.0913 3.1296 3.1399 + 3.1545 3.1788 3.1842 3.2169 3.2379 3.2596 3.2930 3.3243 + 3.3329 3.3441 3.3637 3.3796 3.3955 3.4146 3.4465 3.4893 + 3.5017 3.5400 3.5968 3.6072 3.6345 3.6530 3.6870 3.7376 + 3.7727 3.8284 3.8413 3.8795 3.9533 3.9645 3.9765 4.0069 + 4.0726 4.0973 4.1573 4.1823 4.2229 4.2545 4.2949 4.3478 + 4.4292 4.5563 4.5753 4.6222 4.6463 4.6721 4.7367 4.8185 + 4.8443 4.8564 4.9021 4.9241 4.9506 4.9669 5.0835 5.1779 + 5.3481 5.4011 5.4350 5.4939 5.5606 5.5674 5.5944 5.8356 + 5.8734 6.0018 6.0054 6.0330 6.2165 6.2919 6.3890 6.4003 + 6.4559 6.4646 6.4814 6.5403 6.5460 6.7777 6.8556 6.8737 + 6.8924 7.0618 7.1698 7.2322 7.2350 7.3842 8.2838 22.3736 + 22.4996 22.5818 22.6187 43.5161 43.8712 43.9082 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.332569 0.003764 + 2 O -0.318470 0.068804 + 3 H 0.330449 0.000008 + 4 H 0.315216 0.004125 + 5 C -0.436538 0.925271 + 6 C -0.133274 -0.058543 + 7 C -0.268938 0.016830 + 8 C 0.006935 -0.001169 + 9 O -0.475583 0.001897 + 10 H 0.166789 -0.019557 + 11 H 0.168824 -0.020936 + 12 H 0.114930 0.018584 + 13 H 0.127229 0.061231 + 14 H 0.133597 -0.000128 + 15 H 0.094661 -0.000705 + 16 H 0.096339 0.000022 + 17 H 0.102135 0.000471 + 18 H 0.308267 0.000031 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0904 Y 1.6535 Z 0.1319 + Tot 1.6612 + Quadrupole Moments (Debye-Ang) + XX -47.7081 XY -1.0296 YY -43.7160 + XZ -11.6684 YZ -2.0899 ZZ -42.3480 + Octopole Moments (Debye-Ang^2) + XXX -20.8647 XXY 5.8413 XYY -0.2239 + YYY -5.3406 XXZ 2.0297 XYZ 2.9972 + YYZ 0.4919 XZZ -7.0738 YZZ -2.8951 + ZZZ 3.5315 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1118.9143 XXXY 52.9098 XXYY -225.5416 + XYYY -0.7131 YYYY -316.6700 XXXZ -138.8809 + XXYZ -21.8817 XYYZ -5.5314 YYYZ -5.2215 + XXZZ -187.2337 XYZZ 5.4879 YYZZ -64.9251 + XZZZ -14.8495 YZZZ -10.3609 ZZZZ -122.3402 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0085194 -0.0029424 0.0049573 0.0100666 -0.0014016 0.0035084 + 2 0.0141624 -0.0199694 -0.0001751 0.0098330 0.0010811 0.0010050 + 3 -0.0104985 0.0117095 -0.0045016 0.0041985 -0.0007431 0.0008345 + 7 8 9 10 11 12 + 1 0.0001253 -0.0004268 -0.0000155 -0.0011210 -0.0007212 -0.0002898 + 2 0.0001882 0.0000103 0.0003049 -0.0013693 -0.0011483 -0.0010889 + 3 0.0000933 -0.0001946 0.0003056 0.0005763 -0.0002098 0.0005161 + 13 14 15 16 17 18 + 1 -0.0033342 -0.0000645 -0.0001206 0.0000996 0.0003060 -0.0001063 + 2 -0.0012641 -0.0011237 -0.0002775 -0.0001871 -0.0000499 0.0000683 + 3 -0.0016937 -0.0007540 0.0000531 0.0001688 0.0001436 -0.0000041 + Max gradient component = 1.997E-02 + RMS gradient = 4.775E-03 + Gradient time: CPU 163.03 s wall 10.36 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581378 |G| = 0.007573 G.D1 = -0.007573 + IRC --- Point 2 E = -384.581454 |G| = 0.035089 G.D1 = 0.006615 + IRC --- Angle(G1/G2) = 100.87 Deg. Curvature = 0.0946 + IRC --- Minimum along SD direction = 0.080063 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3738736832 -1.1467346664 0.4673637723 + 2 O -2.7073536542 -0.2486962900 -0.5615571529 + 3 H -3.0628932892 -0.9793980936 1.1131145063 + 4 H -2.0682638537 0.4958825586 -0.3917192663 + 5 C -0.8243767801 1.7201394537 0.0411646312 + 6 C 0.2606330395 0.8138648031 0.4914526252 + 7 C 0.8293771134 -0.0944588008 -0.5961121223 + 8 C 2.0466982390 -0.8719036619 -0.1201073573 + 9 O 3.1123230073 -0.0361766401 0.2937980795 + 10 H -0.8125455015 2.1313275835 -0.9616284187 + 11 H -1.4523273393 2.2180074612 0.7701578708 + 12 H -0.0868878133 0.1984095955 1.3283730047 + 13 H 1.0734624128 1.4305408861 0.8927851948 + 14 H 0.0694673996 -0.8066204532 -0.9310201079 + 15 H 1.1049451810 0.5055574973 -1.4715898697 + 16 H 1.7874541672 -1.4728221716 0.7540891155 + 17 H 2.3776874667 -1.5637682703 -0.9034255522 + 18 H 3.4207991345 0.4594052201 -0.4664709093 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.57716761 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5814156126 7.49e-05 + 2 -384.5816653440 1.53e-05 + 3 -384.5816774520 1.39e-05 + 4 -384.5816826624 3.57e-06 + 5 -384.5816832491 1.24e-06 + 6 -384.5816833247 3.45e-07 + 7 -384.5816833367 1.45e-07 + 8 -384.5816833391 5.51e-08 + 9 -384.5816833396 2.73e-08 + 10 -384.5816833397 1.40e-08 + 11 -384.5816833397 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 523.50s wall 33.00s + = 0.755022742 + SCF energy in the final basis set = -384.5816833397 + Total energy in the final basis set = -384.5816833397 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3006 -19.2936 -19.2486 -10.3275 -10.3083 -10.2901 -10.2835 -1.2325 + -1.1273 -0.9830 -0.9090 -0.8296 -0.7365 -0.6902 -0.6321 -0.5932 + -0.5875 -0.5576 -0.5496 -0.5342 -0.5152 -0.4974 -0.4690 -0.4499 + -0.4329 -0.4100 -0.3921 -0.3716 -0.3644 -0.3037 + -- Virtual -- + 0.1015 0.1086 0.1227 0.1476 0.1493 0.1615 0.1772 0.1926 + 0.1959 0.2037 0.2082 0.2191 0.2431 0.2591 0.2783 0.2987 + 0.3082 0.3125 0.3302 0.3418 0.3825 0.3845 0.4170 0.4379 + 0.4415 0.4480 0.4644 0.4687 0.4772 0.4836 0.4987 0.5015 + 0.5093 0.5149 0.5260 0.5362 0.5420 0.5574 0.5664 0.5815 + 0.5940 0.5999 0.6176 0.6452 0.6530 0.6680 0.6725 0.6983 + 0.7155 0.7333 0.7562 0.7692 0.7810 0.8431 0.8519 0.8932 + 0.9021 0.9149 0.9322 0.9394 0.9649 0.9755 1.0378 1.0488 + 1.0923 1.0943 1.1584 1.1892 1.2044 1.2112 1.2397 1.2618 + 1.2765 1.2774 1.2888 1.3162 1.3719 1.4161 1.4379 1.4720 + 1.5306 1.5550 1.5649 1.5814 1.6164 1.6375 1.6571 1.6644 + 1.6790 1.6925 1.6993 1.7306 1.7440 1.7767 1.8043 1.8213 + 1.8488 1.8622 1.8801 1.8834 1.9231 1.9316 1.9333 1.9776 + 1.9889 1.9983 2.0300 2.0606 2.0742 2.0969 2.1218 2.1332 + 2.1718 2.1763 2.1972 2.2405 2.2503 2.3138 2.3245 2.3364 + 2.3469 2.3595 2.3804 2.3996 2.4099 2.4316 2.4696 2.4843 + 2.5177 2.5282 2.5355 2.5717 2.5777 2.6189 2.6327 2.6497 + 2.6722 2.6964 2.7071 2.7265 2.7470 2.7651 2.7699 2.7782 + 2.7866 2.8129 2.8217 2.8543 2.8570 2.9015 2.9310 2.9363 + 2.9494 2.9847 3.0114 3.0743 3.0858 3.1210 3.1259 3.1381 + 3.1750 3.1828 3.2090 3.2361 3.2445 3.2839 3.3149 3.3280 + 3.3365 3.3559 3.3771 3.3831 3.4106 3.4444 3.4847 3.4958 + 3.5359 3.5898 3.5989 3.6300 3.6479 3.6788 3.7293 3.7668 + 3.8241 3.8373 3.8757 3.9449 3.9606 3.9755 4.0031 4.0697 + 4.0912 4.1532 4.1764 4.2090 4.2303 4.2862 4.3442 4.4278 + 4.5495 4.5704 4.6212 4.6448 4.6699 4.7360 4.8119 4.8419 + 4.8530 4.9033 4.9318 4.9498 4.9642 5.0795 5.1849 5.3480 + 5.3992 5.4349 5.4927 5.5513 5.5606 5.5821 5.8359 5.8738 + 5.9743 5.9989 6.0055 6.2097 6.2991 6.3888 6.3959 6.4415 + 6.4511 6.4696 6.5344 6.5458 6.7775 6.8469 6.8734 6.8828 + 7.0614 7.1403 7.2144 7.2349 7.3670 8.2297 22.3602 22.4994 + 22.5823 22.6186 43.5085 43.8710 43.8996 + + Beta MOs + -- Occupied -- +-19.3005 -19.2910 -19.2485 -10.3275 -10.2978 -10.2906 -10.2833 -1.2292 + -1.1271 -0.9782 -0.9007 -0.8161 -0.7236 -0.6808 -0.6268 -0.5920 + -0.5806 -0.5535 -0.5448 -0.5284 -0.5119 -0.4901 -0.4612 -0.4461 + -0.4279 -0.4086 -0.3853 -0.3673 -0.3626 + -- Virtual -- + -0.0144 0.1016 0.1090 0.1266 0.1483 0.1503 0.1641 0.1804 + 0.1941 0.1965 0.2038 0.2085 0.2207 0.2439 0.2640 0.2818 + 0.3008 0.3107 0.3132 0.3373 0.3571 0.3839 0.3882 0.4212 + 0.4407 0.4429 0.4548 0.4671 0.4709 0.4781 0.4857 0.5009 + 0.5048 0.5157 0.5197 0.5280 0.5372 0.5463 0.5585 0.5685 + 0.5845 0.5964 0.6016 0.6186 0.6479 0.6544 0.6694 0.6741 + 0.6999 0.7173 0.7352 0.7592 0.7799 0.7866 0.8460 0.8549 + 0.8958 0.9034 0.9178 0.9365 0.9432 0.9715 0.9802 1.0401 + 1.0512 1.0964 1.1030 1.1664 1.1918 1.2080 1.2128 1.2461 + 1.2647 1.2778 1.2809 1.2916 1.3201 1.3745 1.4198 1.4396 + 1.4724 1.5340 1.5588 1.5757 1.6146 1.6255 1.6389 1.6596 + 1.6663 1.6834 1.6954 1.7003 1.7317 1.7463 1.7806 1.8058 + 1.8245 1.8507 1.8675 1.8825 1.8845 1.9267 1.9334 1.9365 + 1.9814 1.9904 2.0010 2.0332 2.0623 2.0759 2.1039 2.1250 + 2.1400 2.1746 2.1825 2.1996 2.2437 2.2560 2.3162 2.3264 + 2.3412 2.3500 2.3615 2.3835 2.4082 2.4142 2.4360 2.4719 + 2.4876 2.5208 2.5317 2.5372 2.5729 2.5820 2.6222 2.6337 + 2.6571 2.6788 2.6991 2.7168 2.7286 2.7483 2.7702 2.7718 + 2.7829 2.7903 2.8160 2.8249 2.8575 2.8652 2.9061 2.9399 + 2.9463 2.9533 2.9887 3.0137 3.0827 3.0917 3.1306 3.1415 + 3.1571 3.1791 3.1873 3.2193 3.2380 3.2615 3.2940 3.3252 + 3.3379 3.3489 3.3650 3.3832 3.4002 3.4156 3.4465 3.4904 + 3.5033 3.5414 3.5963 3.6088 3.6346 3.6529 3.6892 3.7413 + 3.7764 3.8261 3.8409 3.8838 3.9541 3.9642 3.9771 4.0118 + 4.0729 4.0996 4.1595 4.1835 4.2181 4.2337 4.2947 4.3490 + 4.4297 4.5586 4.5761 4.6235 4.6484 4.6722 4.7370 4.8191 + 4.8470 4.8568 4.9049 4.9334 4.9509 4.9657 5.0858 5.1883 + 5.3482 5.4017 5.4351 5.4962 5.5540 5.5608 5.5850 5.8360 + 5.8740 5.9764 6.0008 6.0057 6.2126 6.3069 6.3891 6.3996 + 6.4440 6.4535 6.4728 6.5386 6.5461 6.7776 6.8485 6.8738 + 6.8868 7.0616 7.1434 7.2172 7.2350 7.3703 8.2309 22.3764 + 22.5009 22.5823 22.6191 43.5093 43.8711 43.9015 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334416 0.003284 + 2 O -0.318610 0.071023 + 3 H 0.331687 0.000006 + 4 H 0.316190 0.004479 + 5 C -0.435686 0.921652 + 6 C -0.133857 -0.057548 + 7 C -0.268908 0.016628 + 8 C 0.007045 -0.001232 + 9 O -0.475469 0.001867 + 10 H 0.166343 -0.019348 + 11 H 0.168700 -0.020706 + 12 H 0.115065 0.018314 + 13 H 0.126751 0.061865 + 14 H 0.133837 -0.000086 + 15 H 0.094600 -0.000710 + 16 H 0.096340 0.000026 + 17 H 0.102126 0.000449 + 18 H 0.308262 0.000035 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.1044 Y 1.6549 Z 0.1452 + Tot 1.6645 + Quadrupole Moments (Debye-Ang) + XX -47.7276 XY -1.0194 YY -43.6784 + XZ -11.6978 YZ -2.0678 ZZ -42.3551 + Octopole Moments (Debye-Ang^2) + XXX -20.7707 XXY 5.7492 XYY -0.1775 + YYY -5.2113 XXZ 2.0347 XYZ 2.9089 + YYZ 0.4969 XZZ -7.0710 YZZ -2.9093 + ZZZ 3.5822 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.9186 XXXY 54.0109 XXYY -225.0831 + XYYY 0.2742 YYYY -315.0292 XXXZ -138.5805 + XXYZ -21.5439 XYYZ -5.4235 YYYZ -4.9468 + XXZZ -186.8400 XYZZ 5.8623 YYZZ -64.6912 + XZZZ -14.7431 YZZZ -10.0763 ZZZZ -122.3732 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0040051 -0.0007690 0.0028124 0.0065942 -0.0014018 0.0013194 + 2 0.0071364 -0.0086571 0.0004602 0.0058616 -0.0001472 0.0001188 + 3 -0.0052591 0.0056762 -0.0024551 0.0033345 -0.0004605 0.0002934 + 7 8 9 10 11 12 + 1 -0.0000003 -0.0001929 -0.0001156 -0.0010324 -0.0008165 -0.0000167 + 2 -0.0001322 -0.0000415 0.0002399 -0.0012831 -0.0010931 -0.0010097 + 3 -0.0000344 -0.0000684 0.0002029 0.0002721 -0.0001432 0.0003064 + 13 14 15 16 17 18 + 1 -0.0026790 0.0001406 -0.0001133 0.0001066 0.0002734 -0.0001039 + 2 -0.0001227 -0.0009295 -0.0002195 -0.0001641 -0.0000645 0.0000469 + 3 -0.0013159 -0.0006741 0.0000611 0.0001083 0.0001306 0.0000252 + Max gradient component = 8.657E-03 + RMS gradient = 2.457E-03 + Gradient time: CPU 162.47 s wall 10.33 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.080063 + IRC --- Point 1 E = -384.581378 |G| = 0.007573 G.D1 = -0.007573 + IRC --- Point 2 E = -384.581683 |G| = 0.018055 G.D1 = -0.000045 + IRC --- Angle(G1/G2) = 89.86 Deg. Curvature = 0.0940 + IRC --- Minimum along SD direction = 0.080541 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.113085 + IRC --- chosen bisector length : B_len = 0.056543 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3666691725 -1.1568802494 0.4736776473 + 2 O -2.7003125331 -0.2272592717 -0.5691928802 + 3 H -3.0652487931 -0.9764276521 1.1156320984 + 4 H -2.0688992147 0.4927519825 -0.3894546354 + 5 C -0.8269514716 1.7156294633 0.0411978988 + 6 C 0.2557198300 0.8111787621 0.4901358109 + 7 C 0.8289937929 -0.0957243270 -0.5965701438 + 8 C 2.0471378542 -0.8721382500 -0.1198163400 + 9 O 3.1118154569 -0.0359917060 0.2938056758 + 10 H -0.8139256095 2.1295532220 -0.9621809845 + 11 H -1.4539793757 2.2164326789 0.7701604711 + 12 H -0.0860614340 0.1969593426 1.3282584869 + 13 H 1.0712732892 1.4341242726 0.8918668708 + 14 H 0.0703300558 -0.8075218126 -0.9318565742 + 15 H 1.1047878732 0.5053919375 -1.4714709730 + 16 H 1.7876485517 -1.4730142717 0.7540703467 + 17 H 2.3780281112 -1.5639218892 -0.9032561222 + 18 H 3.4206380359 0.4594137796 -0.4663386098 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.30659064 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6470 shell pairs + There are 35208 function pairs ( 44346 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5807287528 1.31e-04 + 2 -384.5813613794 3.73e-05 + 3 -384.5813687119 4.46e-05 + 4 -384.5814210495 4.60e-06 + 5 -384.5814225558 1.74e-06 + 6 -384.5814227722 7.25e-07 + 7 -384.5814228201 2.68e-07 + 8 -384.5814228289 8.43e-08 + 9 -384.5814228294 4.77e-08 + 10 -384.5814228296 1.45e-08 + 11 -384.5814228296 3.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 534.54s wall 34.00s + = 0.754909774 + SCF energy in the final basis set = -384.5814228296 + Total energy in the final basis set = -384.5814228296 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3037 -19.2945 -19.2486 -10.3274 -10.3075 -10.2901 -10.2834 -1.2217 + -1.1273 -0.9912 -0.9090 -0.8296 -0.7362 -0.6898 -0.6272 -0.5932 + -0.5860 -0.5570 -0.5494 -0.5339 -0.5122 -0.4970 -0.4691 -0.4496 + -0.4328 -0.4099 -0.3957 -0.3764 -0.3644 -0.3037 + -- Virtual -- + 0.0961 0.1062 0.1189 0.1426 0.1487 0.1581 0.1761 0.1924 + 0.1959 0.2035 0.2083 0.2192 0.2436 0.2606 0.2790 0.2998 + 0.3083 0.3127 0.3305 0.3416 0.3828 0.3850 0.4180 0.4379 + 0.4422 0.4487 0.4658 0.4688 0.4762 0.4834 0.4985 0.5012 + 0.5090 0.5145 0.5261 0.5361 0.5427 0.5572 0.5667 0.5820 + 0.5931 0.5997 0.6180 0.6442 0.6529 0.6697 0.6727 0.6983 + 0.7145 0.7347 0.7568 0.7703 0.7814 0.8441 0.8518 0.8927 + 0.9021 0.9155 0.9333 0.9406 0.9646 0.9764 1.0382 1.0497 + 1.0941 1.0954 1.1584 1.1877 1.2058 1.2118 1.2399 1.2599 + 1.2766 1.2781 1.2864 1.3151 1.3725 1.4149 1.4380 1.4723 + 1.5314 1.5557 1.5656 1.5857 1.6166 1.6377 1.6580 1.6651 + 1.6793 1.6927 1.7014 1.7301 1.7440 1.7749 1.8042 1.8190 + 1.8477 1.8554 1.8634 1.8749 1.9213 1.9300 1.9337 1.9788 + 1.9897 1.9987 2.0298 2.0611 2.0738 2.0974 2.1186 2.1288 + 2.1692 2.1734 2.1980 2.2385 2.2462 2.3102 2.3221 2.3384 + 2.3453 2.3556 2.3775 2.4000 2.4082 2.4322 2.4693 2.4829 + 2.5155 2.5255 2.5347 2.5695 2.5790 2.6155 2.6305 2.6458 + 2.6732 2.6959 2.7073 2.7236 2.7472 2.7540 2.7686 2.7752 + 2.7870 2.8138 2.8217 2.8474 2.8554 2.8905 2.9342 2.9395 + 2.9490 2.9833 3.0069 3.0743 3.0858 3.1225 3.1271 3.1403 + 3.1752 3.1839 3.2095 3.2363 3.2457 3.2852 3.3180 3.3302 + 3.3401 3.3564 3.3804 3.3870 3.4116 3.4450 3.4862 3.4978 + 3.5362 3.5902 3.5998 3.6305 3.6483 3.6806 3.7328 3.7706 + 3.8155 3.8373 3.8782 3.9452 3.9615 3.9769 4.0056 4.0700 + 4.0918 4.1552 4.1741 4.1770 4.2130 4.2863 4.3451 4.4274 + 4.5486 4.5712 4.6229 4.6471 4.6716 4.7363 4.8127 4.8422 + 4.8619 4.9104 4.9449 4.9514 4.9701 5.0809 5.2054 5.3482 + 5.3942 5.4351 5.4909 5.5360 5.5592 5.5625 5.8367 5.8747 + 5.9080 5.9349 6.0058 6.1888 6.3328 6.3886 6.3921 6.4192 + 6.4281 6.4504 6.5291 6.5460 6.7775 6.8270 6.8709 6.8748 + 7.0614 7.0840 7.1839 7.2353 7.3424 8.1208 22.3597 22.5012 + 22.5828 22.6188 43.4879 43.8712 43.8756 + + Beta MOs + -- Occupied -- +-19.3037 -19.2920 -19.2485 -10.3274 -10.2968 -10.2906 -10.2832 -1.2185 + -1.1272 -0.9866 -0.9006 -0.8161 -0.7234 -0.6800 -0.6218 -0.5920 + -0.5794 -0.5531 -0.5446 -0.5280 -0.5090 -0.4896 -0.4613 -0.4457 + -0.4277 -0.4084 -0.3902 -0.3728 -0.3625 + -- Virtual -- + -0.0128 0.0968 0.1067 0.1223 0.1449 0.1490 0.1598 0.1787 + 0.1940 0.1963 0.2035 0.2086 0.2209 0.2442 0.2649 0.2825 + 0.3019 0.3111 0.3133 0.3378 0.3564 0.3841 0.3888 0.4220 + 0.4407 0.4431 0.4552 0.4675 0.4727 0.4781 0.4856 0.5005 + 0.5048 0.5151 0.5198 0.5283 0.5370 0.5470 0.5583 0.5686 + 0.5855 0.5954 0.6016 0.6190 0.6468 0.6543 0.6709 0.6745 + 0.6999 0.7163 0.7363 0.7599 0.7810 0.7873 0.8470 0.8548 + 0.8952 0.9033 0.9186 0.9374 0.9444 0.9709 0.9815 1.0405 + 1.0521 1.0976 1.1050 1.1663 1.1903 1.2091 1.2136 1.2460 + 1.2634 1.2783 1.2816 1.2888 1.3191 1.3751 1.4184 1.4397 + 1.4726 1.5346 1.5594 1.5768 1.6166 1.6279 1.6392 1.6606 + 1.6670 1.6837 1.6960 1.7022 1.7311 1.7464 1.7786 1.8057 + 1.8223 1.8493 1.8571 1.8684 1.8773 1.9258 1.9316 1.9367 + 1.9825 1.9910 2.0016 2.0328 2.0627 2.0756 2.1044 2.1221 + 2.1366 2.1726 2.1776 2.2002 2.2418 2.2518 2.3126 2.3243 + 2.3433 2.3485 2.3577 2.3804 2.4085 2.4119 2.4369 2.4715 + 2.4868 2.5181 2.5297 2.5362 2.5706 2.5833 2.6185 2.6317 + 2.6521 2.6805 2.6982 2.7166 2.7250 2.7486 2.7609 2.7702 + 2.7793 2.7910 2.8168 2.8248 2.8502 2.8647 2.8958 2.9390 + 2.9514 2.9553 2.9872 3.0088 3.0826 3.0919 3.1314 3.1432 + 3.1594 3.1792 3.1885 3.2199 3.2383 3.2625 3.2947 3.3263 + 3.3410 3.3516 3.3656 3.3862 3.4054 3.4179 3.4472 3.4914 + 3.5059 3.5418 3.5967 3.6098 3.6350 3.6533 3.6904 3.7438 + 3.7807 3.8174 3.8408 3.8874 3.9549 3.9646 3.9785 4.0137 + 4.0733 4.1000 4.1620 4.1756 4.1847 4.2236 4.2948 4.3500 + 4.4295 4.5577 4.5771 4.6252 4.6506 4.6739 4.7374 4.8200 + 4.8492 4.8636 4.9119 4.9460 4.9525 4.9716 5.0875 5.2083 + 5.3484 5.3962 5.4352 5.4927 5.5402 5.5604 5.5643 5.8369 + 5.8748 5.9094 5.9370 6.0059 6.1902 6.3400 6.3893 6.3949 + 6.4222 6.4307 6.4539 6.5331 6.5463 6.7777 6.8283 6.8732 + 6.8765 7.0615 7.0868 7.1864 7.2354 7.3460 8.1220 22.3758 + 22.5027 22.5828 22.6194 43.4886 43.8713 43.8773 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337730 0.001640 + 2 O -0.316838 0.065021 + 3 H 0.334479 0.000029 + 4 H 0.316774 0.006702 + 5 C -0.435639 0.925799 + 6 C -0.134238 -0.057969 + 7 C -0.268572 0.016759 + 8 C 0.007486 -0.001266 + 9 O -0.475315 0.001882 + 10 H 0.165591 -0.019543 + 11 H 0.167991 -0.020830 + 12 H 0.115273 0.018354 + 13 H 0.126226 0.063709 + 14 H 0.133489 -0.000073 + 15 H 0.094560 -0.000721 + 16 H 0.096182 0.000025 + 17 H 0.102000 0.000441 + 18 H 0.308285 0.000041 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0843 Y 1.6319 Z 0.1529 + Tot 1.6413 + Quadrupole Moments (Debye-Ang) + XX -47.6455 XY -0.9880 YY -43.7109 + XZ -11.7202 YZ -2.0787 ZZ -42.3617 + Octopole Moments (Debye-Ang^2) + XXX -21.0705 XXY 5.6552 XYY -0.1608 + YYY -5.2577 XXZ 2.0832 XYZ 2.9129 + YYZ 0.5039 XZZ -7.1411 YZZ -2.9473 + ZZZ 3.6174 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1112.6921 XXXY 54.8859 XXYY -224.9177 + XYYY 0.9052 YYYY -315.0394 XXXZ -138.6500 + XXYZ -21.4499 XYYZ -5.4125 YYYZ -4.6386 + XXZZ -186.4008 XYZZ 6.1622 YYZZ -64.7588 + XZZZ -14.7737 YZZZ -9.7189 ZZZZ -122.8756 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0045940 0.0076118 -0.0019031 -0.0044526 -0.0010864 -0.0031704 + 2 -0.0066955 0.0166285 0.0017542 -0.0057688 -0.0030220 -0.0015616 + 3 0.0036352 -0.0036854 0.0020901 -0.0003232 0.0002789 -0.0007505 + 7 8 9 10 11 12 + 1 -0.0002011 0.0002402 -0.0003021 -0.0009546 -0.0010520 0.0004559 + 2 -0.0006010 -0.0001258 0.0001465 -0.0007170 -0.0006774 -0.0004681 + 3 -0.0002153 0.0001619 0.0000290 -0.0006293 0.0001476 -0.0003163 + 13 14 15 16 17 18 + 1 -0.0004059 0.0004532 -0.0000492 0.0000907 0.0002311 -0.0000995 + 2 0.0017812 -0.0004132 -0.0001383 -0.0000854 -0.0000508 0.0000144 + 3 -0.0002025 -0.0003646 -0.0000421 -0.0000214 0.0001189 0.0000887 + Max gradient component = 1.663E-02 + RMS gradient = 3.114E-03 + Gradient time: CPU 145.35 s wall 9.36 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581683 G.B = -0.012751 + IRC --- bisector search: b = 0.056543 E = -384.581423 G.B = 0.021769 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.076727445210211E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3712275683 -1.1504609957 0.4696827693 + 2 O -2.7047675499 -0.2408227762 -0.5643616476 + 3 H -3.0637584325 -0.9783070924 1.1140391823 + 4 H -2.0684972129 0.4947327422 -0.3908874994 + 5 C -0.8253224279 1.7184829980 0.0411768499 + 6 C 0.2588284871 0.8128782582 0.4909689779 + 7 C 0.8292363252 -0.0949236106 -0.5962803471 + 8 C 2.0468597035 -0.8719898228 -0.1200004708 + 9 O 3.1121365912 -0.0361087164 0.2938008695 + 10 H -0.8130523956 2.1306758856 -0.9618313683 + 11 H -1.4529341089 2.2174290659 0.7701588258 + 12 H -0.0865842958 0.1978769381 1.3283309440 + 13 H 1.0726583786 1.4318570133 0.8924479074 + 14 H 0.0697842410 -0.8069515098 -0.9313273301 + 15 H 1.1048874041 0.5054966895 -1.4715462006 + 16 H 1.7875255619 -1.4728927272 0.7540822220 + 17 H 2.3778125806 -1.5638246923 -0.9033633230 + 18 H 3.4207399653 0.4594083639 -0.4664223176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.47532325 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6469 shell pairs + There are 35207 function pairs ( 44345 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5815407280 8.22e-05 + 2 -384.5817908059 2.34e-05 + 3 -384.5817945358 2.73e-05 + 4 -384.5818140714 2.87e-06 + 5 -384.5818146521 1.09e-06 + 6 -384.5818147378 4.58e-07 + 7 -384.5818147577 1.74e-07 + 8 -384.5818147616 5.27e-08 + 9 -384.5818147618 3.01e-08 + 10 -384.5818147619 9.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 450.26s wall 29.00s + = 0.754975630 + SCF energy in the final basis set = -384.5818147619 + Total energy in the final basis set = -384.5818147619 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2939 -19.2486 -10.3274 -10.3080 -10.2901 -10.2835 -1.2284 + -1.1273 -0.9860 -0.9090 -0.8296 -0.7364 -0.6901 -0.6303 -0.5932 + -0.5869 -0.5574 -0.5496 -0.5341 -0.5140 -0.4973 -0.4690 -0.4498 + -0.4328 -0.4099 -0.3934 -0.3734 -0.3644 -0.3037 + -- Virtual -- + 0.1002 0.1077 0.1213 0.1459 0.1489 0.1599 0.1767 0.1925 + 0.1959 0.2036 0.2082 0.2191 0.2433 0.2596 0.2785 0.2991 + 0.3082 0.3125 0.3303 0.3417 0.3826 0.3846 0.4174 0.4379 + 0.4418 0.4482 0.4650 0.4687 0.4768 0.4835 0.4986 0.5014 + 0.5092 0.5147 0.5260 0.5362 0.5422 0.5573 0.5665 0.5816 + 0.5937 0.5998 0.6178 0.6448 0.6530 0.6686 0.6726 0.6983 + 0.7151 0.7338 0.7564 0.7696 0.7812 0.8435 0.8518 0.8930 + 0.9021 0.9151 0.9327 0.9398 0.9648 0.9758 1.0379 1.0491 + 1.0930 1.0947 1.1584 1.1886 1.2050 1.2114 1.2398 1.2610 + 1.2766 1.2777 1.2878 1.3157 1.3721 1.4158 1.4378 1.4721 + 1.5309 1.5553 1.5652 1.5830 1.6165 1.6376 1.6575 1.6647 + 1.6791 1.6925 1.7001 1.7305 1.7440 1.7761 1.8043 1.8206 + 1.8485 1.8620 1.8723 1.8798 1.9224 1.9308 1.9333 1.9781 + 1.9892 1.9984 2.0300 2.0607 2.0741 2.0971 2.1206 2.1318 + 2.1708 2.1752 2.1975 2.2398 2.2487 2.3128 2.3236 2.3371 + 2.3465 2.3578 2.3792 2.3998 2.4092 2.4318 2.4695 2.4837 + 2.5172 2.5269 2.5352 2.5708 2.5782 2.6177 2.6318 2.6484 + 2.6725 2.6963 2.7073 2.7255 2.7471 2.7609 2.7693 2.7772 + 2.7866 2.8132 2.8217 2.8523 2.8561 2.8972 2.9331 2.9360 + 2.9492 2.9843 3.0097 3.0743 3.0857 3.1215 3.1264 3.1389 + 3.1751 3.1831 3.2092 3.2362 3.2450 3.2844 3.3161 3.3288 + 3.3378 3.3561 3.3784 3.3842 3.4109 3.4446 3.4852 3.4965 + 3.5360 3.5900 3.5993 3.6301 3.6480 3.6795 3.7307 3.7681 + 3.8211 3.8373 3.8764 3.9450 3.9609 3.9760 4.0040 4.0699 + 4.0914 4.1539 4.1766 4.2029 4.2173 4.2862 4.3445 4.4276 + 4.5492 4.5707 4.6218 4.6456 4.6705 4.7361 4.8122 4.8422 + 4.8558 4.9056 4.9377 4.9502 4.9647 5.0800 5.1923 5.3481 + 5.3981 5.4350 5.4937 5.5428 5.5607 5.5741 5.8362 5.8741 + 5.9511 5.9752 6.0054 6.2032 6.3114 6.3889 6.3949 6.4320 + 6.4421 6.4624 6.5324 6.5458 6.7775 6.8401 6.8733 6.8790 + 7.0614 7.1196 7.2030 7.2350 7.3571 8.1888 22.3601 22.5001 + 22.5825 22.6186 43.5007 43.8711 43.8913 + + Beta MOs + -- Occupied -- +-19.3017 -19.2914 -19.2485 -10.3274 -10.2974 -10.2906 -10.2833 -1.2251 + -1.1271 -0.9813 -0.9007 -0.8161 -0.7235 -0.6805 -0.6249 -0.5920 + -0.5801 -0.5534 -0.5447 -0.5283 -0.5108 -0.4899 -0.4612 -0.4459 + -0.4278 -0.4085 -0.3871 -0.3694 -0.3626 + -- Virtual -- + -0.0138 0.1005 0.1080 0.1251 0.1474 0.1495 0.1622 0.1796 + 0.1940 0.1964 0.2036 0.2085 0.2207 0.2440 0.2644 0.2821 + 0.3012 0.3108 0.3132 0.3375 0.3568 0.3840 0.3884 0.4215 + 0.4407 0.4430 0.4550 0.4674 0.4715 0.4780 0.4857 0.5008 + 0.5048 0.5155 0.5197 0.5281 0.5371 0.5466 0.5584 0.5685 + 0.5849 0.5960 0.6016 0.6187 0.6475 0.6544 0.6700 0.6742 + 0.6999 0.7169 0.7356 0.7594 0.7803 0.7868 0.8463 0.8548 + 0.8956 0.9034 0.9181 0.9369 0.9436 0.9713 0.9806 1.0402 + 1.0515 1.0968 1.1037 1.1664 1.1912 1.2085 1.2131 1.2462 + 1.2641 1.2780 1.2811 1.2905 1.3196 1.3747 1.4194 1.4395 + 1.4725 1.5343 1.5591 1.5761 1.6154 1.6264 1.6390 1.6600 + 1.6665 1.6835 1.6956 1.7010 1.7316 1.7463 1.7800 1.8057 + 1.8238 1.8503 1.8669 1.8742 1.8818 1.9264 1.9326 1.9364 + 1.9818 1.9906 2.0012 2.0331 2.0624 2.0759 2.1041 2.1240 + 2.1389 2.1738 2.1807 2.1998 2.2430 2.2544 2.3151 2.3256 + 2.3420 2.3496 2.3598 2.3822 2.4083 2.4134 2.4363 2.4718 + 2.4873 2.5200 2.5307 2.5368 2.5720 2.5825 2.6209 2.6329 + 2.6554 2.6794 2.6988 2.7169 2.7274 2.7484 2.7669 2.7708 + 2.7816 2.7905 2.8163 2.8250 2.8551 2.8649 2.9020 2.9396 + 2.9483 2.9534 2.9882 3.0118 3.0826 3.0918 3.1309 3.1421 + 3.1580 3.1791 3.1877 3.2195 3.2381 3.2619 3.2943 3.3256 + 3.3391 3.3500 3.3652 3.3843 3.4020 3.4163 3.4468 3.4908 + 3.5042 3.5415 3.5965 3.6092 3.6348 3.6531 3.6897 3.7423 + 3.7780 3.8230 3.8408 3.8849 3.9544 3.9643 3.9776 4.0125 + 4.0731 4.0997 4.1604 4.1837 4.2069 4.2258 4.2947 4.3493 + 4.4296 4.5583 4.5765 4.6241 4.6492 4.6728 4.7372 4.8194 + 4.8483 4.8585 4.9072 4.9391 4.9514 4.9662 5.0864 5.1955 + 5.3482 5.4004 5.4352 5.4967 5.5460 5.5609 5.5769 5.8363 + 5.8743 5.9528 5.9773 6.0055 6.2054 6.3195 6.3892 6.3983 + 6.4345 6.4444 6.4657 6.5365 6.5462 6.7777 6.8415 6.8738 + 6.8827 7.0615 7.1226 7.2057 7.2351 7.3605 8.1900 22.3762 + 22.5016 22.5825 22.6192 43.5015 43.8712 43.8931 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335724 0.002631 + 2 O -0.318079 0.068731 + 3 H 0.332735 0.000015 + 4 H 0.316577 0.005357 + 5 C -0.435682 0.923248 + 6 C -0.133993 -0.057702 + 7 C -0.268783 0.016679 + 8 C 0.007203 -0.001245 + 9 O -0.475413 0.001873 + 10 H 0.166074 -0.019419 + 11 H 0.168445 -0.020751 + 12 H 0.115148 0.018331 + 13 H 0.126560 0.062540 + 14 H 0.133712 -0.000082 + 15 H 0.094584 -0.000714 + 16 H 0.096284 0.000025 + 17 H 0.102081 0.000446 + 18 H 0.308271 0.000037 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0974 Y 1.6472 Z 0.1479 + Tot 1.6567 + Quadrupole Moments (Debye-Ang) + XX -47.6986 XY -1.0094 YY -43.6904 + XZ -11.7056 YZ -2.0719 ZZ -42.3573 + Octopole Moments (Debye-Ang^2) + XXX -20.8756 XXY 5.7183 XYY -0.1701 + YYY -5.2257 XXZ 2.0520 XYZ 2.9108 + YYZ 0.4995 XZZ -7.0970 YZZ -2.9229 + ZZZ 3.5955 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1114.7511 XXXY 54.3229 XXYY -225.0244 + XYYY 0.5011 YYYY -315.0282 XXXZ -138.6053 + XXYZ -21.5107 XYYZ -5.4193 YYYZ -4.8342 + XXZZ -186.6774 XYZZ 5.9721 YYZZ -64.7145 + XZZZ -14.7552 YZZZ -9.9462 ZZZZ -122.5559 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0007617 0.0020019 0.0010796 0.0027649 -0.0012966 -0.0003386 + 2 0.0018622 0.0006200 0.0009194 0.0018143 -0.0012075 -0.0005062 + 3 -0.0017406 0.0018651 -0.0007582 0.0020865 -0.0001922 -0.0000958 + 7 8 9 10 11 12 + 1 -0.0000737 -0.0000339 -0.0001840 -0.0010026 -0.0009017 0.0001578 + 2 -0.0003031 -0.0000724 0.0002054 -0.0010740 -0.0009397 -0.0008105 + 3 -0.0001001 0.0000161 0.0001389 -0.0000586 -0.0000365 0.0000781 + 13 14 15 16 17 18 + 1 -0.0018331 0.0002554 -0.0000900 0.0001008 0.0002580 -0.0001024 + 2 0.0005819 -0.0007401 -0.0001899 -0.0001352 -0.0000595 0.0000350 + 3 -0.0009007 -0.0005610 0.0000233 0.0000608 0.0001262 0.0000486 + Max gradient component = 2.765E-03 + RMS gradient = 9.305E-04 + Gradient time: CPU 103.55 s wall 6.52 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 8 E= -384.581815 |G|= 0.006838 S_lin= 0.6629 S_tot= 0.7491 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3623845649 -1.1720795581 0.4898892967 + 2 O -2.7280075584 -0.2480199594 -0.5860134338 + 3 H -3.0762915454 -0.9889803973 1.1228413956 + 4 H -2.1005944660 0.4736701836 -0.4151096361 + 5 C -0.8102707781 1.7325006216 0.0434076934 + 6 C 0.2627594585 0.8187548373 0.4920815603 + 7 C 0.8300924540 -0.0914044635 -0.5951186846 + 8 C 2.0472532943 -0.8711497630 -0.1201875779 + 9 O 3.1142720984 -0.0384928890 0.2921880355 + 10 H -0.8014129130 2.1431441337 -0.9611507755 + 11 H -1.4424663008 2.2283385856 0.7705824263 + 12 H -0.0884167526 0.2072858755 1.3274244838 + 13 H 1.0939389202 1.4251020168 0.9029040281 + 14 H 0.0668194977 -0.7983596951 -0.9248145702 + 15 H 1.1059324451 0.5077009784 -1.4718167932 + 16 H 1.7863555061 -1.4713229644 0.7533761207 + 17 H 2.3748179621 -1.5631336396 -0.9048289469 + 18 H 3.4219284895 0.4590021078 -0.4669865786 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.01782680 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35144 function pairs ( 44267 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5797154483 1.84e-04 + 2 -384.5811374953 4.59e-05 + 3 -384.5811808443 5.59e-05 + 4 -384.5812660050 7.60e-06 + 5 -384.5812707519 3.24e-06 + 6 -384.5812715030 1.18e-06 + 7 -384.5812716488 4.56e-07 + 8 -384.5812716722 2.09e-07 + 9 -384.5812716751 8.58e-08 + 10 -384.5812716757 3.96e-08 + 11 -384.5812716759 2.00e-08 + 12 -384.5812716760 9.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 383.56s wall 24.00s + = 0.754819053 + SCF energy in the final basis set = -384.5812716760 + Total energy in the final basis set = -384.5812716760 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3064 -19.2976 -19.2486 -10.3272 -10.3070 -10.2899 -10.2831 -1.2116 + -1.1276 -0.9956 -0.9084 -0.8289 -0.7356 -0.6890 -0.6199 -0.5931 + -0.5845 -0.5569 -0.5493 -0.5337 -0.5096 -0.4963 -0.4692 -0.4489 + -0.4326 -0.4097 -0.3993 -0.3794 -0.3646 -0.3037 + -- Virtual -- + 0.0857 0.1050 0.1160 0.1393 0.1486 0.1566 0.1761 0.1923 + 0.1959 0.2041 0.2081 0.2189 0.2425 0.2571 0.2769 0.2997 + 0.3073 0.3132 0.3318 0.3412 0.3827 0.3843 0.4169 0.4378 + 0.4420 0.4478 0.4642 0.4671 0.4757 0.4835 0.4992 0.5014 + 0.5087 0.5141 0.5263 0.5360 0.5425 0.5565 0.5664 0.5808 + 0.5940 0.6001 0.6170 0.6450 0.6525 0.6693 0.6721 0.6993 + 0.7134 0.7321 0.7531 0.7699 0.7790 0.8412 0.8514 0.8931 + 0.9036 0.9147 0.9315 0.9390 0.9642 0.9755 1.0380 1.0492 + 1.0915 1.0943 1.1595 1.1855 1.2037 1.2107 1.2361 1.2552 + 1.2747 1.2781 1.2835 1.3141 1.3731 1.4101 1.4334 1.4715 + 1.5312 1.5550 1.5617 1.5745 1.6172 1.6385 1.6574 1.6657 + 1.6799 1.6930 1.7013 1.7294 1.7435 1.7705 1.8034 1.8175 + 1.8324 1.8477 1.8612 1.8696 1.9129 1.9296 1.9328 1.9798 + 1.9886 1.9967 2.0290 2.0588 2.0736 2.0970 2.1159 2.1251 + 2.1680 2.1717 2.1940 2.2289 2.2429 2.3094 2.3175 2.3359 + 2.3389 2.3492 2.3705 2.3909 2.4049 2.4273 2.4673 2.4754 + 2.5084 2.5211 2.5341 2.5684 2.5785 2.6096 2.6280 2.6440 + 2.6693 2.6916 2.7005 2.7225 2.7313 2.7476 2.7662 2.7725 + 2.7870 2.8089 2.8203 2.8350 2.8490 2.8779 2.9268 2.9341 + 2.9490 2.9809 3.0017 3.0718 3.0855 3.1154 3.1247 3.1383 + 3.1715 3.1756 3.2044 3.2369 3.2386 3.2788 3.3100 3.3250 + 3.3342 3.3543 3.3702 3.3833 3.4114 3.4464 3.4826 3.4965 + 3.5334 3.5924 3.5966 3.6300 3.6489 3.6736 3.7254 3.7663 + 3.8048 3.8374 3.8679 3.9448 3.9613 3.9773 3.9913 4.0691 + 4.0856 4.1221 4.1531 4.1747 4.2166 4.2863 4.3433 4.4243 + 4.5404 4.5713 4.6221 4.6462 4.6739 4.7358 4.8120 4.8459 + 4.8704 4.9180 4.9480 4.9529 4.9858 5.0771 5.2117 5.3482 + 5.3846 5.4349 5.4779 5.5170 5.5367 5.5615 5.8377 5.8437 + 5.8651 5.8760 6.0066 6.1594 6.3008 6.3788 6.3864 6.3907 + 6.4077 6.4316 6.5206 6.5457 6.7776 6.8016 6.8582 6.8745 + 7.0332 7.0616 7.1366 7.2359 7.3100 8.0280 22.3535 22.5012 + 22.5827 22.6161 43.4607 43.8438 43.8721 + + Beta MOs + -- Occupied -- +-19.3064 -19.2954 -19.2485 -10.3273 -10.2963 -10.2904 -10.2829 -1.2089 + -1.1274 -0.9918 -0.9001 -0.8154 -0.7229 -0.6790 -0.6152 -0.5920 + -0.5786 -0.5532 -0.5445 -0.5277 -0.5069 -0.4889 -0.4613 -0.4449 + -0.4273 -0.4082 -0.3952 -0.3765 -0.3625 + -- Virtual -- + -0.0124 0.0871 0.1055 0.1185 0.1421 0.1488 0.1579 0.1783 + 0.1939 0.1963 0.2041 0.2085 0.2208 0.2438 0.2626 0.2799 + 0.3015 0.3096 0.3134 0.3386 0.3568 0.3842 0.3881 0.4212 + 0.4405 0.4431 0.4544 0.4666 0.4686 0.4770 0.4855 0.5005 + 0.5050 0.5146 0.5198 0.5288 0.5369 0.5465 0.5576 0.5681 + 0.5846 0.5961 0.6020 0.6180 0.6475 0.6540 0.6709 0.6733 + 0.7011 0.7156 0.7335 0.7561 0.7807 0.7842 0.8446 0.8534 + 0.8959 0.9050 0.9175 0.9360 0.9426 0.9709 0.9803 1.0405 + 1.0516 1.0958 1.1024 1.1677 1.1879 1.2072 1.2123 1.2417 + 1.2589 1.2773 1.2807 1.2852 1.3179 1.3759 1.4136 1.4347 + 1.4719 1.5348 1.5591 1.5759 1.6064 1.6243 1.6400 1.6595 + 1.6677 1.6840 1.6961 1.7021 1.7303 1.7456 1.7740 1.8049 + 1.8205 1.8335 1.8492 1.8653 1.8734 1.9180 1.9309 1.9355 + 1.9836 1.9901 1.9991 2.0316 2.0608 2.0750 2.1046 2.1195 + 2.1331 2.1715 2.1753 2.1962 2.2345 2.2454 2.3116 2.3199 + 2.3398 2.3427 2.3514 2.3738 2.4006 2.4073 2.4325 2.4695 + 2.4794 2.5108 2.5252 2.5357 2.5696 2.5827 2.6124 2.6293 + 2.6501 2.6764 2.6943 2.7090 2.7235 2.7391 2.7487 2.7693 + 2.7752 2.7904 2.8132 2.8224 2.8392 2.8561 2.8824 2.9374 + 2.9392 2.9551 2.9851 3.0032 3.0819 3.0903 3.1279 3.1422 + 3.1547 3.1749 3.1810 3.2137 3.2385 3.2576 3.2923 3.3267 + 3.3303 3.3442 3.3629 3.3781 3.3968 3.4157 3.4486 3.4885 + 3.5045 3.5384 3.5987 3.6074 3.6352 3.6538 3.6847 3.7376 + 3.7747 3.8068 3.8412 3.8748 3.9535 3.9646 3.9789 3.9999 + 4.0717 4.0935 4.1236 4.1595 4.1814 4.2278 4.2947 4.3480 + 4.4266 4.5496 4.5771 4.6244 4.6496 4.6762 4.7369 4.8197 + 4.8531 4.8716 4.9192 4.9489 4.9540 4.9872 5.0838 5.2141 + 5.3484 5.3864 5.4350 5.4787 5.5212 5.5392 5.5617 5.8379 + 5.8448 5.8667 5.8763 6.0066 6.1607 6.3062 6.3814 6.3890 + 6.3917 6.4095 6.4348 6.5238 6.5460 6.7777 6.8027 6.8609 + 6.8748 7.0357 7.0617 7.1386 7.2360 7.3131 8.0289 22.3699 + 22.5027 22.5827 22.6167 43.4613 43.8453 43.8722 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.340785 -0.000073 + 2 O -0.317237 0.054893 + 3 H 0.336890 0.000072 + 4 H 0.317414 0.008916 + 5 C -0.436829 0.936077 + 6 C -0.133921 -0.060779 + 7 C -0.267902 0.017400 + 8 C 0.008247 -0.001168 + 9 O -0.475244 0.002003 + 10 H 0.166114 -0.020146 + 11 H 0.167666 -0.021418 + 12 H 0.115711 0.018960 + 13 H 0.126691 0.065597 + 14 H 0.132613 -0.000145 + 15 H 0.094504 -0.000725 + 16 H 0.095966 0.000015 + 17 H 0.101711 0.000486 + 18 H 0.308391 0.000037 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0397 Y 1.6234 Z 0.1304 + Tot 1.6291 + Quadrupole Moments (Debye-Ang) + XX -47.5362 XY -1.0121 YY -43.8659 + XZ -11.6746 YZ -2.1606 ZZ -42.3645 + Octopole Moments (Debye-Ang^2) + XXX -21.3389 XXY 5.9201 XYY -0.1492 + YYY -5.3704 XXZ 2.1902 XYZ 3.1704 + YYZ 0.5218 XZZ -7.2025 YZZ -2.8981 + ZZZ 3.6063 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.8600 XXXY 52.7924 XXYY -226.4778 + XYYY -1.3535 YYYY -320.1688 XXXZ -139.9108 + XXYZ -22.2411 XYYZ -5.7740 YYYZ -4.7119 + XXZZ -187.0486 XYZZ 5.4733 YYZZ -65.7077 + XZZZ -15.3944 YZZZ -9.8081 ZZZZ -124.1434 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0123366 0.0032074 -0.0060283 -0.0052285 -0.0002206 -0.0060861 + 2 -0.0165720 0.0244400 0.0029003 -0.0063397 -0.0023438 -0.0026946 + 3 0.0104579 -0.0141282 0.0054858 -0.0006775 0.0006220 -0.0019035 + 7 8 9 10 11 12 + 1 -0.0006593 0.0007510 -0.0005295 -0.0010672 -0.0007819 0.0005946 + 2 -0.0013569 0.0000056 -0.0000075 -0.0005638 -0.0006564 0.0000633 + 3 -0.0005189 0.0005587 -0.0001515 -0.0004922 -0.0000037 -0.0005747 + 13 14 15 16 17 18 + 1 0.0026930 0.0008460 0.0000475 0.0000178 0.0002010 -0.0000937 + 2 0.0025690 0.0005042 -0.0000419 0.0000616 0.0000196 0.0000131 + 3 0.0012496 0.0002429 -0.0002199 -0.0001890 0.0000698 0.0001723 + Max gradient component = 2.444E-02 + RMS gradient = 5.381E-03 + Gradient time: CPU 101.62 s wall 6.39 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581815 |G| = 0.006838 G.D1 = -0.006838 + IRC --- Point 2 E = -384.581272 |G| = 0.039546 G.D1 = 0.013633 + IRC --- Angle(G1/G2) = 110.17 Deg. Curvature = 0.1365 + IRC --- Minimum along SD direction = 0.050103 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3682738492 -1.1576819767 0.4764321057 + 2 O -2.7125301225 -0.2432267623 -0.5715937260 + 3 H -3.0679447132 -0.9818721645 1.1169792767 + 4 H -2.0792182613 0.4876974763 -0.3989781201 + 5 C -0.8202949115 1.7231651314 0.0419219910 + 6 C 0.2601415009 0.8148411392 0.4913406001 + 7 C 0.8295222873 -0.0937481535 -0.5958923314 + 8 C 2.0469911697 -0.8717092280 -0.1200629679 + 9 O 3.1128498883 -0.0369050721 0.2932621545 + 10 H -0.8091646032 2.1348405003 -0.9616040383 + 11 H -1.4494376764 2.2210730378 0.7703003159 + 12 H -0.0871963687 0.2010196891 1.3280281703 + 13 H 1.0797664547 1.4296007254 0.8959404361 + 14 H 0.0687939645 -0.8040816922 -0.9291519535 + 15 H 1.1052364662 0.5062329609 -1.4716365833 + 16 H 1.7871347426 -1.4723683988 0.7538463717 + 17 H 2.3768123252 -1.5635938685 -0.9038528672 + 18 H 3.4211369533 0.4592726672 -0.4666107907 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.98275535 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5813054184 1.20e-04 + 2 -384.5819198516 3.01e-05 + 3 -384.5819406696 3.54e-05 + 4 -384.5819747208 4.94e-06 + 5 -384.5819767112 2.09e-06 + 6 -384.5819770338 7.98e-07 + 7 -384.5819771034 3.10e-07 + 8 -384.5819771155 1.32e-07 + 9 -384.5819771166 5.57e-08 + 10 -384.5819771169 2.34e-08 + 11 -384.5819771170 1.09e-08 + 12 -384.5819771170 4.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.68s wall 24.00s + = 0.754911352 + SCF energy in the final basis set = -384.5819771170 + Total energy in the final basis set = -384.5819771170 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3032 -19.2952 -19.2486 -10.3274 -10.3077 -10.2900 -10.2833 -1.2225 + -1.1274 -0.9892 -0.9088 -0.8294 -0.7361 -0.6897 -0.6267 -0.5932 + -0.5861 -0.5572 -0.5495 -0.5340 -0.5125 -0.4969 -0.4691 -0.4495 + -0.4328 -0.4099 -0.3954 -0.3754 -0.3645 -0.3038 + -- Virtual -- + 0.0971 0.1064 0.1192 0.1432 0.1488 0.1583 0.1763 0.1924 + 0.1959 0.2038 0.2081 0.2190 0.2430 0.2587 0.2778 0.2993 + 0.3079 0.3127 0.3308 0.3415 0.3827 0.3845 0.4172 0.4379 + 0.4419 0.4480 0.4647 0.4683 0.4763 0.4835 0.4988 0.5014 + 0.5090 0.5145 0.5261 0.5361 0.5423 0.5571 0.5665 0.5813 + 0.5938 0.5999 0.6175 0.6449 0.6528 0.6689 0.6724 0.6986 + 0.7146 0.7331 0.7553 0.7697 0.7804 0.8428 0.8517 0.8930 + 0.9026 0.9150 0.9323 0.9394 0.9646 0.9757 1.0379 1.0491 + 1.0924 1.0946 1.1587 1.1876 1.2046 1.2112 1.2387 1.2588 + 1.2762 1.2778 1.2861 1.3149 1.3724 1.4140 1.4362 1.4719 + 1.5309 1.5552 1.5644 1.5795 1.6167 1.6379 1.6574 1.6650 + 1.6793 1.6927 1.7005 1.7304 1.7438 1.7744 1.8041 1.8196 + 1.8485 1.8579 1.8638 1.8757 1.9194 1.9301 1.9331 1.9788 + 1.9889 1.9979 2.0296 2.0601 2.0740 2.0971 2.1189 2.1295 + 2.1698 2.1741 2.1962 2.2367 2.2461 2.3121 2.3219 2.3368 + 2.3443 2.3541 2.3762 2.3964 2.4079 2.4303 2.4690 2.4806 + 2.5141 2.5249 2.5348 2.5700 2.5783 2.6149 2.6306 2.6470 + 2.6713 2.6947 2.7053 2.7244 2.7467 2.7515 2.7692 2.7750 + 2.7866 2.8116 2.8212 2.8472 2.8534 2.8894 2.9314 2.9345 + 2.9489 2.9832 3.0068 3.0735 3.0856 3.1195 3.1257 3.1388 + 3.1746 3.1796 3.2075 3.2364 3.2431 3.2827 3.3146 3.3272 + 3.3360 3.3553 3.3756 3.3834 3.4109 3.4452 3.4843 3.4965 + 3.5350 3.5908 3.5983 3.6301 3.6483 3.6776 3.7288 3.7673 + 3.8159 3.8373 3.8731 3.9450 3.9611 3.9764 3.9999 4.0699 + 4.0894 4.1535 4.1760 4.1784 4.2147 4.2862 4.3441 4.4265 + 4.5462 4.5708 4.6219 4.6458 4.6716 4.7359 4.8121 4.8436 + 4.8599 4.9092 4.9428 4.9510 4.9690 5.0791 5.1986 5.3481 + 5.3947 5.4349 5.4907 5.5300 5.5595 5.5626 5.8367 5.8746 + 5.9152 5.9377 6.0058 6.1892 6.3089 6.3886 6.3919 6.4162 + 6.4289 6.4520 6.5285 6.5458 6.7775 6.8285 6.8709 6.8747 + 7.0614 7.0896 7.1809 7.2353 7.3408 8.1329 22.3579 22.5005 + 22.5826 22.6177 43.4868 43.8714 43.8766 + + Beta MOs + -- Occupied -- +-19.3032 -19.2927 -19.2485 -10.3274 -10.2971 -10.2905 -10.2831 -1.2194 + -1.1272 -0.9848 -0.9005 -0.8159 -0.7233 -0.6800 -0.6216 -0.5920 + -0.5795 -0.5533 -0.5447 -0.5281 -0.5094 -0.4896 -0.4613 -0.4456 + -0.4277 -0.4084 -0.3899 -0.3718 -0.3626 + -- Virtual -- + -0.0134 0.0977 0.1069 0.1227 0.1454 0.1490 0.1601 0.1789 + 0.1940 0.1963 0.2038 0.2085 0.2207 0.2439 0.2638 0.2812 + 0.3013 0.3104 0.3132 0.3379 0.3567 0.3841 0.3884 0.4214 + 0.4407 0.4430 0.4548 0.4672 0.4705 0.4776 0.4856 0.5007 + 0.5049 0.5152 0.5198 0.5283 0.5371 0.5466 0.5581 0.5684 + 0.5847 0.5960 0.6017 0.6185 0.6475 0.6543 0.6703 0.6739 + 0.7003 0.7165 0.7348 0.7583 0.7805 0.7859 0.8458 0.8544 + 0.8956 0.9039 0.9179 0.9366 0.9431 0.9712 0.9805 1.0403 + 1.0516 1.0965 1.1033 1.1668 1.1901 1.2081 1.2129 1.2447 + 1.2621 1.2780 1.2810 1.2884 1.3188 1.3751 1.4176 1.4377 + 1.4722 1.5344 1.5591 1.5760 1.6128 1.6251 1.6393 1.6598 + 1.6669 1.6836 1.6958 1.7013 1.7315 1.7461 1.7782 1.8056 + 1.8228 1.8501 1.8597 1.8686 1.8780 1.9239 1.9316 1.9359 + 1.9825 1.9904 2.0006 2.0325 2.0619 2.0756 2.1044 2.1223 + 2.1370 2.1729 2.1790 2.1984 2.2408 2.2506 2.3143 2.3240 + 2.3416 2.3475 2.3561 2.3793 2.4055 2.4114 2.4350 2.4712 + 2.4843 2.5168 2.5288 2.5364 2.5711 2.5825 2.6179 2.6317 + 2.6537 2.6783 2.6972 2.7148 2.7259 2.7485 2.7576 2.7709 + 2.7790 2.7903 2.8152 2.8240 2.8502 2.8617 2.8942 2.9390 + 2.9444 2.9540 2.9873 3.0087 3.0825 3.0912 3.1299 3.1422 + 3.1568 3.1785 3.1843 3.2176 3.2382 3.2606 3.2937 3.3261 + 3.3367 3.3475 3.3642 3.3823 3.3997 3.4156 3.4473 3.4900 + 3.5043 3.5404 3.5972 3.6085 3.6349 3.6533 3.6881 3.7407 + 3.7767 3.8177 3.8410 3.8811 3.9541 3.9644 3.9780 4.0086 + 4.0729 4.0977 4.1600 4.1795 4.1836 4.2254 4.2947 4.3489 + 4.4286 4.5554 4.5766 4.6242 4.6493 4.6739 4.7371 4.8196 + 4.8503 4.8619 4.9106 4.9440 4.9521 4.9705 5.0856 5.2016 + 5.3483 5.3968 5.4351 5.4928 5.5336 5.5605 5.5646 5.8369 + 5.8748 5.9167 5.9397 6.0059 6.1910 6.3163 6.3893 6.3947 + 6.4188 6.4309 6.4552 6.5323 6.5461 6.7777 6.8298 6.8731 + 6.8763 7.0616 7.0923 7.1834 7.2354 7.3441 8.1340 22.3741 + 22.5020 22.5826 22.6183 43.4875 43.8715 43.8783 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337625 0.001584 + 2 O -0.317899 0.063737 + 3 H 0.334169 0.000037 + 4 H 0.317005 0.006659 + 5 C -0.436142 0.927924 + 6 C -0.133947 -0.058766 + 7 C -0.268495 0.016930 + 8 C 0.007544 -0.001220 + 9 O -0.475359 0.001916 + 10 H 0.166139 -0.019670 + 11 H 0.168238 -0.020976 + 12 H 0.115397 0.018584 + 13 H 0.126613 0.063563 + 14 H 0.133348 -0.000104 + 15 H 0.094557 -0.000718 + 16 H 0.096186 0.000022 + 17 H 0.101961 0.000460 + 18 H 0.308311 0.000037 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0797 Y 1.6410 Z 0.1420 + Tot 1.6491 + Quadrupole Moments (Debye-Ang) + XX -47.6487 XY -1.0129 YY -43.7476 + XZ -11.6952 YZ -2.1013 ZZ -42.3599 + Octopole Moments (Debye-Ang^2) + XXX -21.0117 XXY 5.7910 XYY -0.1616 + YYY -5.2674 XXZ 2.1001 XYZ 2.9982 + YYZ 0.5074 XZZ -7.1298 YZZ -2.9134 + ZZZ 3.6010 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1115.8401 XXXY 53.8013 XXYY -225.5081 + XYYY -0.1231 YYYY -316.7238 XXXZ -139.0466 + XXYZ -21.7552 XYYZ -5.5363 YYYZ -4.7917 + XXZZ -186.8032 XYZZ 5.8051 YYZZ -65.0417 + XZZZ -14.9687 YZZZ -9.9002 ZZZZ -123.0769 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036886 0.0021096 -0.0012758 0.0002929 -0.0009712 -0.0022444 + 2 -0.0047977 0.0088620 0.0015639 -0.0006713 -0.0016135 -0.0012510 + 3 0.0027700 -0.0040301 0.0013901 0.0012155 0.0000714 -0.0006946 + 7 8 9 10 11 12 + 1 -0.0002693 0.0002286 -0.0002981 -0.0010181 -0.0008518 0.0003062 + 2 -0.0006535 -0.0000461 0.0001325 -0.0008980 -0.0008374 -0.0005151 + 3 -0.0002399 0.0001968 0.0000405 -0.0001992 -0.0000255 -0.0001384 + 13 14 15 16 17 18 + 1 -0.0003212 0.0004562 -0.0000446 0.0000732 0.0002390 -0.0001000 + 2 0.0012630 -0.0003226 -0.0001407 -0.0000695 -0.0000328 0.0000277 + 3 -0.0001818 -0.0002931 -0.0000576 -0.0000223 0.0001078 0.0000906 + Max gradient component = 8.862E-03 + RMS gradient = 1.768E-03 + Gradient time: CPU 102.26 s wall 6.43 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.050103 + IRC --- Point 1 E = -384.581815 |G| = 0.006838 G.D1 = -0.006838 + IRC --- Point 2 E = -384.581977 |G| = 0.012995 G.D1 = 0.000306 + IRC --- Angle(G1/G2) = 91.35 Deg. Curvature = 0.1426 + IRC --- Minimum along SD direction = 0.047953 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.071686 + IRC --- chosen bisector length : B_len = 0.035428 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3734527574 -1.1492759173 0.4703036460 + 2 O -2.7108209023 -0.2509740441 -0.5639560724 + 3 H -3.0645894690 -0.9816870978 1.1141246839 + 4 H -2.0742151822 0.4918511960 -0.3962052441 + 5 C -0.8218002525 1.7224780487 0.0414817432 + 6 C 0.2617555594 0.8151324135 0.4918572639 + 7 C 0.8296524897 -0.0936702016 -0.5958421826 + 8 C 2.0466957091 -0.8718014483 -0.1202305339 + 9 O 3.1127979674 -0.0366450711 0.2934875621 + 10 H -0.8100594208 2.1336877191 -0.9615155795 + 11 H -1.4503068175 2.2201165141 0.7702561413 + 12 H -0.0872026521 0.1999859022 1.3283173741 + 13 H 1.0765774540 1.4294423420 0.8943977182 + 14 H 0.0688233745 -0.8051746619 -0.9299315270 + 15 H 1.1051088860 0.5060109094 -1.4715338103 + 16 H 1.7872540789 -1.4725574929 0.7539854429 + 17 H 2.3770656405 -1.5636748814 -0.9037196071 + 18 H 3.4210415409 0.4593117825 -0.4666089752 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.38275890 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5816310190 8.46e-05 + 2 -384.5819005747 2.15e-05 + 3 -384.5819059530 2.54e-05 + 4 -384.5819229708 2.81e-06 + 5 -384.5819236286 9.19e-07 + 6 -384.5819237200 4.42e-07 + 7 -384.5819237413 2.11e-07 + 8 -384.5819237459 6.98e-08 + 9 -384.5819237462 3.13e-08 + 10 -384.5819237462 9.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 322.72s wall 20.00s + = 0.754981155 + SCF energy in the final basis set = -384.5819237462 + Total energy in the final basis set = -384.5819237462 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3010 -19.2940 -19.2486 -10.3274 -10.3082 -10.2900 -10.2835 -1.2308 + -1.1272 -0.9845 -0.9089 -0.8295 -0.7363 -0.6901 -0.6313 -0.5932 + -0.5872 -0.5576 -0.5496 -0.5342 -0.5147 -0.4973 -0.4689 -0.4498 + -0.4328 -0.4099 -0.3928 -0.3723 -0.3644 -0.3038 + -- Virtual -- + 0.1010 0.1082 0.1220 0.1469 0.1491 0.1607 0.1770 0.1926 + 0.1959 0.2039 0.2081 0.2191 0.2430 0.2587 0.2780 0.2988 + 0.3080 0.3126 0.3305 0.3417 0.3825 0.3844 0.4169 0.4379 + 0.4416 0.4479 0.4643 0.4687 0.4771 0.4837 0.4988 0.5015 + 0.5093 0.5149 0.5260 0.5362 0.5421 0.5573 0.5664 0.5814 + 0.5941 0.5999 0.6175 0.6453 0.6529 0.6681 0.6725 0.6984 + 0.7154 0.7329 0.7557 0.7692 0.7807 0.8429 0.8517 0.8932 + 0.9024 0.9147 0.9319 0.9391 0.9649 0.9753 1.0377 1.0488 + 1.0920 1.0941 1.1586 1.1889 1.2041 1.2112 1.2392 1.2609 + 1.2765 1.2774 1.2882 1.3160 1.3720 1.4155 1.4372 1.4719 + 1.5306 1.5549 1.5646 1.5797 1.6166 1.6376 1.6570 1.6645 + 1.6791 1.6925 1.6992 1.7305 1.7440 1.7757 1.8043 1.8209 + 1.8490 1.8622 1.8768 1.8815 1.9220 1.9312 1.9331 1.9778 + 1.9887 1.9980 2.0297 2.0603 2.0741 2.0969 2.1212 2.1323 + 2.1711 2.1760 2.1966 2.2396 2.2495 2.3138 2.3241 2.3362 + 2.3463 2.3581 2.3789 2.3977 2.4096 2.4311 2.4694 2.4830 + 2.5163 2.5272 2.5354 2.5712 2.5777 2.6177 2.6321 2.6496 + 2.6717 2.6958 2.7063 2.7265 2.7469 2.7621 2.7699 2.7776 + 2.7864 2.8120 2.8213 2.8536 2.8553 2.8988 2.9303 2.9357 + 2.9493 2.9844 3.0104 3.0741 3.0857 3.1202 3.1255 3.1379 + 3.1748 3.1812 3.2083 3.2362 3.2435 3.2831 3.3140 3.3274 + 3.3354 3.3555 3.3758 3.3828 3.4105 3.4446 3.4843 3.4957 + 3.5355 3.5901 3.5984 3.6299 3.6479 3.6781 3.7285 3.7664 + 3.8229 3.8374 3.8744 3.9450 3.9607 3.9756 4.0012 4.0698 + 4.0902 4.1529 4.1762 4.2076 4.2235 4.2862 4.3440 4.4275 + 4.5483 4.5704 4.6211 4.6445 4.6703 4.7360 4.8116 4.8425 + 4.8538 4.9043 4.9341 4.9500 4.9643 5.0790 5.1872 5.3480 + 5.3986 5.4349 5.4931 5.5464 5.5606 5.5778 5.8360 5.8738 + 5.9641 5.9875 6.0053 6.2069 6.2996 6.3889 6.3953 6.4366 + 6.4465 6.4662 6.5331 6.5457 6.7775 6.8437 6.8733 6.8810 + 7.0615 7.1310 7.2085 7.2350 7.3622 8.2109 22.3589 22.4995 + 22.5823 22.6183 43.5031 43.8711 43.8946 + + Beta MOs + -- Occupied -- +-19.3010 -19.2915 -19.2485 -10.3274 -10.2976 -10.2905 -10.2833 -1.2276 + -1.1271 -0.9798 -0.9006 -0.8160 -0.7234 -0.6805 -0.6261 -0.5920 + -0.5805 -0.5536 -0.5447 -0.5283 -0.5115 -0.4899 -0.4612 -0.4459 + -0.4278 -0.4085 -0.3865 -0.3683 -0.3626 + -- Virtual -- + -0.0141 0.1012 0.1086 0.1259 0.1480 0.1498 0.1632 0.1800 + 0.1941 0.1965 0.2039 0.2084 0.2206 0.2438 0.2638 0.2814 + 0.3009 0.3106 0.3131 0.3375 0.3571 0.3840 0.3882 0.4212 + 0.4407 0.4429 0.4547 0.4671 0.4706 0.4780 0.4857 0.5009 + 0.5049 0.5157 0.5198 0.5281 0.5371 0.5463 0.5584 0.5684 + 0.5845 0.5964 0.6017 0.6185 0.6480 0.6544 0.6695 0.6740 + 0.7000 0.7172 0.7347 0.7587 0.7800 0.7862 0.8458 0.8546 + 0.8958 0.9037 0.9176 0.9363 0.9429 0.9715 0.9801 1.0401 + 1.0512 1.0961 1.1026 1.1667 1.1914 1.2078 1.2128 1.2455 + 1.2639 1.2778 1.2808 1.2909 1.3198 1.3747 1.4192 1.4389 + 1.4723 1.5341 1.5588 1.5757 1.6133 1.6251 1.6391 1.6594 + 1.6664 1.6835 1.6955 1.7001 1.7316 1.7462 1.7796 1.8057 + 1.8241 1.8508 1.8674 1.8787 1.8832 1.9258 1.9328 1.9362 + 1.9815 1.9902 2.0007 2.0328 2.0620 2.0758 2.1040 2.1245 + 2.1393 2.1742 2.1817 2.1989 2.2431 2.2547 2.3161 2.3260 + 2.3411 2.3494 2.3601 2.3821 2.4067 2.4135 2.4356 2.4717 + 2.4864 2.5193 2.5307 2.5371 2.5724 2.5820 2.6210 2.6332 + 2.6571 2.6782 2.6986 2.7161 2.7285 2.7483 2.7676 2.7714 + 2.7820 2.7901 2.8154 2.8243 2.8563 2.8637 2.9033 2.9396 + 2.9448 2.9535 2.9884 3.0125 3.0827 3.0916 3.1303 3.1414 + 3.1565 3.1789 3.1857 3.2185 3.2380 3.2609 3.2937 3.3253 + 3.3369 3.3475 3.3645 3.3823 3.3992 3.4154 3.4467 3.4901 + 3.5033 3.5409 3.5966 3.6083 3.6347 3.6529 3.6887 3.7406 + 3.7758 3.8249 3.8410 3.8822 3.9541 3.9643 3.9772 4.0100 + 4.0729 4.0986 4.1591 4.1832 4.2145 4.2291 4.2947 4.3488 + 4.4294 4.5575 4.5761 4.6234 4.6481 4.6725 4.7370 4.8190 + 4.8479 4.8573 4.9057 4.9356 4.9511 4.9658 5.0854 5.1904 + 5.3482 5.4009 5.4351 5.4963 5.5491 5.5608 5.5806 5.8361 + 5.8740 5.9661 5.9895 6.0054 6.2096 6.3072 6.3892 6.3989 + 6.4390 6.4488 6.4693 6.5371 6.5461 6.7777 6.8451 6.8737 + 6.8848 7.0616 7.1340 7.2112 7.2351 7.3654 8.2121 22.3751 + 22.5009 22.5823 22.6188 43.5038 43.8712 43.8964 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334969 0.002825 + 2 O -0.318317 0.068153 + 3 H 0.332099 0.000017 + 4 H 0.316303 0.005139 + 5 C -0.436025 0.924464 + 6 C -0.133614 -0.058002 + 7 C -0.268852 0.016744 + 8 C 0.007207 -0.001213 + 9 O -0.475473 0.001883 + 10 H 0.166316 -0.019461 + 11 H 0.168566 -0.020817 + 12 H 0.115097 0.018431 + 13 H 0.126788 0.062134 + 14 H 0.133624 -0.000099 + 15 H 0.094612 -0.000711 + 16 H 0.096293 0.000023 + 17 H 0.102082 0.000456 + 18 H 0.308263 0.000035 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0939 Y 1.6511 Z 0.1408 + Tot 1.6597 + Quadrupole Moments (Debye-Ang) + XX -47.7027 XY -1.0163 YY -43.7018 + XZ -11.6894 YZ -2.0817 ZZ -42.3542 + Octopole Moments (Debye-Ang^2) + XXX -20.8802 XXY 5.7740 XYY -0.1826 + YYY -5.2457 XXZ 2.0456 XYZ 2.9540 + YYZ 0.5009 XZZ -7.0897 YZZ -2.9079 + ZZZ 3.5719 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.5248 XXXY 53.7621 XXYY -225.2917 + XYYY -0.0237 YYYY -315.8099 XXXZ -138.7398 + XXYZ -21.6774 XYYZ -5.4771 YYYZ -4.9449 + XXZZ -186.9073 XYZZ 5.7759 YYZZ -64.8327 + XZZZ -14.8034 YZZZ -10.0746 ZZZZ -122.5672 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0032253 -0.0001647 0.0026455 0.0052342 -0.0013197 0.0009610 + 2 0.0049528 -0.0052795 0.0004568 0.0045442 -0.0004007 0.0001060 + 3 -0.0031381 0.0037916 -0.0022100 0.0027947 -0.0003645 0.0001726 + 7 8 9 10 11 12 + 1 0.0000650 -0.0001407 -0.0001303 -0.0010153 -0.0007967 -0.0000159 + 2 -0.0001316 -0.0000706 0.0002443 -0.0011708 -0.0010130 -0.0009428 + 3 -0.0001026 -0.0000630 0.0001777 0.0001715 -0.0000980 0.0002777 + 13 14 15 16 17 18 + 1 -0.0023331 0.0001098 -0.0001201 0.0000957 0.0002548 -0.0001041 + 2 -0.0000512 -0.0008749 -0.0002339 -0.0001455 -0.0000334 0.0000438 + 3 -0.0011583 -0.0006183 0.0000772 0.0000988 0.0001450 0.0000461 + Max gradient component = 5.280E-03 + RMS gradient = 1.782E-03 + Gradient time: CPU 102.41 s wall 6.44 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581977 G.B = -0.009297 + IRC --- bisector search: b = 0.035428 E = -384.581924 G.B = 0.012555 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.524384615372812E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3705022183 -1.1540650363 0.4737951658 + 2 O -2.7117946831 -0.2465602454 -0.5683074134 + 3 H -3.0665010262 -0.9817925344 1.1157510089 + 4 H -2.0770655476 0.4894847295 -0.3977850132 + 5 C -0.8209426262 1.7228694950 0.0417325621 + 6 C 0.2608359944 0.8149664681 0.4915629090 + 7 C 0.8295783105 -0.0937146125 -0.5958707534 + 8 C 2.0468640396 -0.8717489083 -0.1201350678 + 9 O 3.1128275479 -0.0367931994 0.2933591424 + 10 H -0.8095496233 2.1343444842 -0.9615659764 + 11 H -1.4498116485 2.2206614670 0.7702813085 + 12 H -0.0871990723 0.2005748736 1.3281526082 + 13 H 1.0783942986 1.4295325765 0.8952766389 + 14 H 0.0688066189 -0.8045519728 -0.9294873866 + 15 H 1.1051815713 0.5061374171 -1.4715923624 + 16 H 1.7871860904 -1.4724497618 0.7539062110 + 17 H 2.3769213212 -1.5636287266 -0.9037955283 + 18 H 3.4210958995 0.4592894976 -0.4666100095 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.15349480 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35200 function pairs ( 44335 Cartesian) + Smallest overlap matrix eigenvalue = 1.84E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5819523507 4.88e-05 + 2 -384.5820412108 1.23e-05 + 3 -384.5820428376 1.48e-05 + 4 -384.5820486245 1.62e-06 + 5 -384.5820488435 5.29e-07 + 6 -384.5820488730 2.53e-07 + 7 -384.5820488798 1.19e-07 + 8 -384.5820488812 4.04e-08 + 9 -384.5820488813 1.76e-08 + 10 -384.5820488813 5.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 315.51s wall 20.00s + = 0.754939105 + SCF energy in the final basis set = -384.5820488813 + Total energy in the final basis set = -384.5820488813 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3023 -19.2947 -19.2486 -10.3274 -10.3079 -10.2900 -10.2834 -1.2260 + -1.1273 -0.9872 -0.9088 -0.8294 -0.7362 -0.6899 -0.6287 -0.5932 + -0.5866 -0.5573 -0.5495 -0.5341 -0.5134 -0.4971 -0.4690 -0.4496 + -0.4328 -0.4099 -0.3943 -0.3741 -0.3645 -0.3038 + -- Virtual -- + 0.0992 0.1071 0.1204 0.1448 0.1489 0.1592 0.1766 0.1925 + 0.1959 0.2038 0.2081 0.2190 0.2430 0.2587 0.2779 0.2991 + 0.3079 0.3127 0.3306 0.3416 0.3826 0.3844 0.4171 0.4379 + 0.4417 0.4480 0.4645 0.4685 0.4766 0.4836 0.4988 0.5014 + 0.5091 0.5147 0.5261 0.5362 0.5422 0.5572 0.5664 0.5813 + 0.5939 0.5999 0.6175 0.6451 0.6529 0.6686 0.6724 0.6985 + 0.7149 0.7330 0.7555 0.7695 0.7805 0.8428 0.8517 0.8930 + 0.9025 0.9149 0.9321 0.9393 0.9647 0.9755 1.0378 1.0490 + 1.0922 1.0944 1.1587 1.1881 1.2044 1.2112 1.2389 1.2597 + 1.2764 1.2776 1.2869 1.3153 1.3723 1.4147 1.4366 1.4719 + 1.5308 1.5551 1.5645 1.5796 1.6166 1.6378 1.6572 1.6648 + 1.6792 1.6926 1.7000 1.7305 1.7439 1.7750 1.8042 1.8202 + 1.8488 1.8616 1.8679 1.8781 1.9205 1.9305 1.9330 1.9783 + 1.9888 1.9980 2.0296 2.0602 2.0741 2.0970 2.1199 2.1307 + 2.1703 2.1749 2.1964 2.2380 2.2475 2.3129 2.3229 2.3365 + 2.3453 2.3557 2.3773 2.3969 2.4086 2.4307 2.4692 2.4816 + 2.5150 2.5258 2.5351 2.5705 2.5780 2.6161 2.6312 2.6482 + 2.6715 2.6952 2.7058 2.7253 2.7469 2.7559 2.7695 2.7762 + 2.7864 2.8118 2.8212 2.8502 2.8541 2.8932 2.9309 2.9349 + 2.9490 2.9838 3.0083 3.0738 3.0857 3.1198 3.1256 3.1384 + 3.1748 3.1802 3.2078 3.2363 3.2433 3.2829 3.3144 3.3273 + 3.3357 3.3554 3.3757 3.3832 3.4108 3.4449 3.4843 3.4961 + 3.5352 3.5905 3.5984 3.6300 3.6481 3.6778 3.7287 3.7669 + 3.8190 3.8374 3.8736 3.9450 3.9609 3.9761 4.0004 4.0699 + 4.0898 4.1532 4.1761 4.1940 4.2155 4.2862 4.3441 4.4269 + 4.5471 4.5706 4.6216 4.6452 4.6711 4.7359 4.8119 4.8432 + 4.8570 4.9069 4.9397 4.9505 4.9661 5.0791 5.1937 5.3481 + 5.3967 5.4349 5.4924 5.5359 5.5606 5.5684 5.8364 5.8743 + 5.9366 5.9589 6.0055 6.1972 6.3047 6.3889 6.3935 6.4248 + 6.4362 6.4581 6.5305 6.5458 6.7775 6.8353 6.8729 6.8764 + 7.0615 7.1072 7.1927 7.2352 7.3498 8.1660 22.3583 22.5000 + 22.5825 22.6180 43.4937 43.8713 43.8846 + + Beta MOs + -- Occupied -- +-19.3023 -19.2922 -19.2485 -10.3274 -10.2973 -10.2905 -10.2832 -1.2228 + -1.1271 -0.9827 -0.9006 -0.8159 -0.7234 -0.6802 -0.6235 -0.5920 + -0.5799 -0.5534 -0.5447 -0.5282 -0.5103 -0.4897 -0.4612 -0.4457 + -0.4277 -0.4085 -0.3885 -0.3703 -0.3626 + -- Virtual -- + -0.0137 0.0996 0.1075 0.1241 0.1467 0.1492 0.1613 0.1793 + 0.1940 0.1964 0.2038 0.2085 0.2207 0.2439 0.2638 0.2813 + 0.3011 0.3105 0.3132 0.3377 0.3569 0.3840 0.3883 0.4213 + 0.4407 0.4430 0.4547 0.4672 0.4705 0.4778 0.4856 0.5008 + 0.5049 0.5154 0.5198 0.5282 0.5371 0.5465 0.5582 0.5684 + 0.5846 0.5962 0.6017 0.6185 0.6477 0.6543 0.6700 0.6739 + 0.7002 0.7168 0.7347 0.7585 0.7802 0.7860 0.8458 0.8545 + 0.8957 0.9038 0.9177 0.9365 0.9430 0.9713 0.9803 1.0402 + 1.0514 1.0963 1.1030 1.1667 1.1907 1.2080 1.2128 1.2451 + 1.2629 1.2780 1.2809 1.2894 1.3192 1.3749 1.4184 1.4381 + 1.4723 1.5343 1.5590 1.5758 1.6130 1.6251 1.6392 1.6596 + 1.6666 1.6836 1.6957 1.7008 1.7316 1.7461 1.7788 1.8057 + 1.8234 1.8505 1.8656 1.8705 1.8802 1.9248 1.9320 1.9360 + 1.9821 1.9903 2.0006 2.0326 2.0619 2.0757 2.1042 2.1232 + 2.1380 2.1734 2.1802 2.1986 2.2418 2.2523 2.3151 2.3249 + 2.3414 2.3484 2.3576 2.3804 2.4060 2.4123 2.4352 2.4714 + 2.4852 2.5179 2.5296 2.5367 2.5717 2.5823 2.6193 2.6324 + 2.6552 2.6783 2.6978 2.7155 2.7270 2.7484 2.7619 2.7711 + 2.7803 2.7901 2.8153 2.8242 2.8530 2.8625 2.8979 2.9393 + 2.9444 2.9537 2.9878 3.0103 3.0825 3.0914 3.1301 3.1419 + 3.1567 3.1787 3.1848 3.2179 3.2381 3.2607 3.2937 3.3257 + 3.3368 3.3475 3.3643 3.3823 3.3995 3.4155 3.4471 3.4900 + 3.5038 3.5406 3.5970 3.6084 3.6348 3.6531 3.6883 3.7407 + 3.7763 3.8208 3.8410 3.8815 3.9541 3.9644 3.9776 4.0092 + 4.0729 4.0980 4.1596 4.1829 4.1964 4.2257 4.2946 4.3489 + 4.4290 4.5563 4.5764 4.6239 4.6488 4.6733 4.7370 4.8193 + 4.8495 4.8595 4.9084 4.9410 4.9516 4.9676 5.0855 5.1967 + 5.3482 5.3989 5.4351 5.4950 5.5390 5.5608 5.5711 5.8366 + 5.8745 5.9382 5.9609 6.0056 6.1993 6.3123 6.3893 6.3967 + 6.4273 6.4383 6.4612 6.5343 6.5461 6.7777 6.8366 6.8737 + 6.8796 7.0616 7.1101 7.1954 7.2353 7.3530 8.1671 22.3745 + 22.5015 22.5825 22.6185 43.4944 43.8714 43.8864 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336531 0.002088 + 2 O -0.318113 0.065592 + 3 H 0.333293 0.000029 + 4 H 0.316757 0.006029 + 5 C -0.436096 0.926482 + 6 C -0.133796 -0.058432 + 7 C -0.268650 0.016849 + 8 C 0.007397 -0.001217 + 9 O -0.475408 0.001902 + 10 H 0.166220 -0.019580 + 11 H 0.168383 -0.020907 + 12 H 0.115270 0.018518 + 13 H 0.126690 0.062946 + 14 H 0.133468 -0.000102 + 15 H 0.094580 -0.000715 + 16 H 0.096233 0.000022 + 17 H 0.102014 0.000458 + 18 H 0.308291 0.000036 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0860 Y 1.6457 Z 0.1415 + Tot 1.6540 + Quadrupole Moments (Debye-Ang) + XX -47.6726 XY -1.0150 YY -43.7278 + XZ -11.6926 YZ -2.0929 ZZ -42.3574 + Octopole Moments (Debye-Ang^2) + XXX -20.9521 XXY 5.7852 XYY -0.1702 + YYY -5.2568 XXZ 2.0766 XYZ 2.9794 + YYZ 0.5047 XZZ -7.1125 YZZ -2.9108 + ZZZ 3.5887 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.1453 XXXY 53.7802 XXYY -225.4158 + XYYY -0.0826 YYYY -316.3282 XXXZ -138.9147 + XXYZ -21.7225 XYYZ -5.5109 YYYZ -4.8579 + XXZZ -186.8476 XYZZ 5.7923 YYZZ -64.9512 + XZZZ -14.8979 YZZZ -9.9758 ZZZZ -122.8562 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007540 0.0010365 0.0004090 0.0024802 -0.0011289 -0.0008709 + 2 -0.0007207 0.0028424 0.0010806 0.0016375 -0.0010971 -0.0006734 + 3 0.0003545 -0.0008317 -0.0001395 0.0019177 -0.0001187 -0.0003252 + 7 8 9 10 11 12 + 1 -0.0001249 0.0000697 -0.0002257 -0.0010161 -0.0008272 0.0001677 + 2 -0.0004284 -0.0000566 0.0001805 -0.0010146 -0.0009121 -0.0006995 + 3 -0.0001805 0.0000849 0.0000995 -0.0000393 -0.0000566 0.0000413 + 13 14 15 16 17 18 + 1 -0.0011804 0.0003072 -0.0000771 0.0000829 0.0002459 -0.0001018 + 2 0.0007033 -0.0005605 -0.0001808 -0.0001022 -0.0000331 0.0000347 + 3 -0.0005985 -0.0004334 0.0000004 0.0000299 0.0001238 0.0000715 + Max gradient component = 2.842E-03 + RMS gradient = 8.184E-04 + Gradient time: CPU 102.33 s wall 6.44 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 9 E= -384.582049 |G|= 0.006014 S_lin= 0.6969 S_tot= 0.7897 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3804539968 -1.1445522479 0.4691161277 + 2 O -2.7254750350 -0.2840759170 -0.5573301448 + 3 H -3.0718994103 -0.9960552251 1.1175922529 + 4 H -2.1098002701 0.4678717022 -0.4230953805 + 5 C -0.8060422855 1.7373495291 0.0432998022 + 6 C 0.2723300805 0.8238539612 0.4958552889 + 7 C 0.8312262131 -0.0880602799 -0.5934889923 + 8 C 2.0459440496 -0.8710013813 -0.1212555252 + 9 O 3.1158069422 -0.0391752862 0.2920456465 + 10 H -0.7961384800 2.1477351678 -0.9610474594 + 11 H -1.4388940705 2.2327004959 0.7710283060 + 12 H -0.0894121007 0.2098066694 1.3276070614 + 13 H 1.0939739740 1.4202506236 0.9031755022 + 14 H 0.0647520570 -0.7971540652 -0.9237668026 + 15 H 1.1061997604 0.5085235373 -1.4715973020 + 16 H 1.7860920034 -1.4711012606 0.7535122079 + 17 H 2.3736762530 -1.5631917713 -0.9054292545 + 18 H 3.4224395625 0.4588317586 -0.4675532907 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.31196025 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6462 shell pairs + There are 35158 function pairs ( 44288 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5804008103 1.74e-04 + 2 -384.5817001676 3.28e-05 + 3 -384.5817622981 2.41e-05 + 4 -384.5817795424 6.82e-06 + 5 -384.5817814071 3.68e-06 + 6 -384.5817818960 7.74e-07 + 7 -384.5817819650 3.50e-07 + 8 -384.5817819789 1.33e-07 + 9 -384.5817819812 6.56e-08 + 10 -384.5817819816 3.44e-08 + 11 -384.5817819817 1.27e-08 + 12 -384.5817819817 4.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 380.02s wall 24.00s + = 0.754861698 + SCF energy in the final basis set = -384.5817819817 + Total energy in the final basis set = -384.5817819817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3005 -19.2931 -19.2484 -10.3272 -10.3072 -10.2889 -10.2832 -1.2445 + -1.1268 -0.9825 -0.9081 -0.8284 -0.7354 -0.6895 -0.6404 -0.5927 + -0.5891 -0.5587 -0.5490 -0.5336 -0.5190 -0.4969 -0.4684 -0.4488 + -0.4322 -0.4096 -0.3907 -0.3689 -0.3643 -0.3028 + -- Virtual -- + 0.1025 0.1099 0.1249 0.1488 0.1514 0.1650 0.1792 0.1929 + 0.1964 0.2051 0.2080 0.2192 0.2429 0.2582 0.2773 0.2994 + 0.3077 0.3134 0.3318 0.3422 0.3825 0.3840 0.4159 0.4382 + 0.4415 0.4477 0.4636 0.4682 0.4772 0.4844 0.4996 0.5022 + 0.5095 0.5149 0.5264 0.5365 0.5423 0.5568 0.5661 0.5811 + 0.5956 0.6006 0.6165 0.6471 0.6528 0.6672 0.6723 0.6992 + 0.7171 0.7309 0.7536 0.7692 0.7793 0.8413 0.8514 0.8943 + 0.9038 0.9127 0.9275 0.9381 0.9658 0.9738 1.0372 1.0483 + 1.0895 1.0922 1.1599 1.1905 1.2002 1.2112 1.2366 1.2615 + 1.2767 1.2776 1.2917 1.3202 1.3723 1.4122 1.4381 1.4715 + 1.5303 1.5545 1.5623 1.5731 1.6183 1.6384 1.6559 1.6646 + 1.6798 1.6930 1.6969 1.7314 1.7440 1.7704 1.8052 1.8213 + 1.8512 1.8639 1.8846 1.8946 1.9216 1.9327 1.9353 1.9779 + 1.9880 1.9966 2.0285 2.0593 2.0732 2.0978 2.1233 2.1300 + 2.1677 2.1764 2.1942 2.2396 2.2538 2.3172 2.3253 2.3348 + 2.3444 2.3618 2.3753 2.3919 2.4118 2.4326 2.4694 2.4804 + 2.5108 2.5247 2.5367 2.5701 2.5776 2.6168 2.6312 2.6518 + 2.6695 2.6927 2.7033 2.7266 2.7471 2.7683 2.7721 2.7791 + 2.7857 2.8073 2.8205 2.8548 2.8585 2.9062 2.9292 2.9413 + 2.9504 2.9854 3.0149 3.0743 3.0866 3.1166 3.1254 3.1352 + 3.1742 3.1778 3.2053 3.2367 3.2377 3.2771 3.3065 3.3240 + 3.3307 3.3543 3.3692 3.3819 3.4105 3.4448 3.4827 3.4945 + 3.5343 3.5910 3.5953 3.6289 3.6483 3.6740 3.7235 3.7646 + 3.8206 3.8388 3.8714 3.9459 3.9620 3.9757 3.9926 4.0704 + 4.0863 4.1509 4.1755 4.2143 4.2655 4.2873 4.3427 4.4271 + 4.5433 4.5702 4.6204 4.6412 4.6716 4.7361 4.8092 4.8396 + 4.8502 4.8998 4.9172 4.9503 4.9665 5.0746 5.1732 5.3479 + 5.3971 5.4347 5.4968 5.5605 5.5782 5.5963 5.8353 5.8728 + 6.0044 6.0238 6.0560 6.2147 6.3071 6.3888 6.3985 6.4602 + 6.4688 6.4823 6.5372 6.5456 6.7777 6.8556 6.8733 6.8975 + 7.0621 7.1873 7.2350 7.2468 7.3958 8.3109 22.3488 22.4977 + 22.5812 22.6190 43.5157 43.8716 43.9046 + + Beta MOs + -- Occupied -- +-19.3005 -19.2909 -19.2483 -10.3272 -10.2965 -10.2894 -10.2830 -1.2417 + -1.1266 -0.9786 -0.9000 -0.8148 -0.7224 -0.6798 -0.6359 -0.5914 + -0.5833 -0.5549 -0.5443 -0.5276 -0.5162 -0.4895 -0.4606 -0.4449 + -0.4272 -0.4082 -0.3851 -0.3651 -0.3624 + -- Virtual -- + -0.0124 0.1026 0.1101 0.1288 0.1489 0.1522 0.1681 0.1829 + 0.1944 0.1972 0.2051 0.2083 0.2206 0.2440 0.2631 0.2805 + 0.3013 0.3102 0.3135 0.3384 0.3585 0.3841 0.3878 0.4203 + 0.4409 0.4431 0.4538 0.4661 0.4691 0.4781 0.4863 0.5013 + 0.5054 0.5158 0.5200 0.5290 0.5373 0.5463 0.5579 0.5681 + 0.5842 0.5977 0.6024 0.6174 0.6498 0.6543 0.6688 0.6734 + 0.7009 0.7194 0.7326 0.7565 0.7797 0.7842 0.8442 0.8542 + 0.8970 0.9053 0.9153 0.9325 0.9416 0.9727 0.9785 1.0398 + 1.0508 1.0939 1.0998 1.1683 1.1930 1.2044 1.2127 1.2425 + 1.2643 1.2780 1.2804 1.2951 1.3237 1.3750 1.4162 1.4397 + 1.4719 1.5339 1.5585 1.5755 1.6053 1.6253 1.6399 1.6581 + 1.6666 1.6840 1.6956 1.6981 1.7325 1.7461 1.7744 1.8065 + 1.8246 1.8529 1.8693 1.8872 1.8959 1.9247 1.9345 1.9379 + 1.9814 1.9900 1.9988 2.0314 2.0609 2.0747 2.1052 2.1262 + 2.1370 2.1737 2.1798 2.1966 2.2438 2.2578 2.3188 2.3271 + 2.3397 2.3478 2.3635 2.3798 2.4001 2.4152 2.4374 2.4718 + 2.4836 2.5136 2.5281 2.5382 2.5713 2.5817 2.6202 2.6324 + 2.6603 2.6749 2.6965 2.7130 2.7282 2.7485 2.7722 2.7737 + 2.7832 2.7890 2.8123 2.8231 2.8600 2.8638 2.9099 2.9378 + 2.9486 2.9555 2.9904 3.0171 3.0832 3.0921 3.1308 3.1395 + 3.1526 3.1788 3.1822 3.2146 3.2382 3.2571 3.2915 3.3226 + 3.3291 3.3410 3.3628 3.3774 3.3949 3.4148 3.4469 3.4891 + 3.5021 3.5392 3.5979 3.6054 3.6343 3.6532 3.6859 3.7361 + 3.7725 3.8228 3.8425 3.8777 3.9541 3.9655 3.9775 4.0011 + 4.0731 4.0943 4.1565 4.1818 4.2257 4.2672 4.2954 4.3474 + 4.4290 4.5529 4.5758 4.6225 4.6447 4.6738 4.7372 4.8168 + 4.8413 4.8571 4.9010 4.9185 4.9514 4.9677 5.0808 5.1763 + 5.3481 5.3992 5.4348 5.4997 5.5607 5.5803 5.5986 5.8355 + 5.8730 6.0045 6.0256 6.0577 6.2168 6.3132 6.3891 6.4017 + 6.4621 6.4707 6.4850 6.5404 6.5460 6.7779 6.8568 6.8736 + 6.9008 7.0623 7.1897 7.2351 7.2489 7.3984 8.3119 22.3656 + 22.4990 22.5812 22.6194 43.5164 43.8717 43.9061 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.331240 0.003212 + 2 O -0.314415 0.055186 + 3 H 0.330901 0.000026 + 4 H 0.313119 0.006479 + 5 C -0.438083 0.938925 + 6 C -0.131762 -0.060739 + 7 C -0.268828 0.017398 + 8 C 0.007515 -0.001066 + 9 O -0.475692 0.001937 + 10 H 0.165884 -0.020116 + 11 H 0.167514 -0.021517 + 12 H 0.114562 0.018992 + 13 H 0.127172 0.061645 + 14 H 0.132432 -0.000195 + 15 H 0.094706 -0.000701 + 16 H 0.096052 0.000013 + 17 H 0.101953 0.000494 + 18 H 0.308210 0.000027 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0152 Y 1.6080 Z 0.1109 + Tot 1.6119 + Quadrupole Moments (Debye-Ang) + XX -47.5166 XY -0.9543 YY -43.8083 + XZ -11.6319 YZ -2.1444 ZZ -42.3308 + Octopole Moments (Debye-Ang^2) + XXX -21.9301 XXY 5.7958 XYY -0.3640 + YYY -5.7043 XXZ 2.0509 XYZ 3.1852 + YYZ 0.4975 XZZ -7.2105 YZZ -2.9344 + ZZZ 3.4082 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.4053 XXXY 52.2928 XXYY -225.9091 + XYYY -1.5793 YYYY -319.3869 XXXZ -139.3106 + XXYZ -22.5403 XYYZ -5.6944 YYYZ -5.4910 + XXZZ -187.2808 XYZZ 5.1835 YYZZ -65.3099 + XZZZ -14.7828 YZZZ -10.5828 ZZZZ -122.4452 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0083490 0.0086573 0.0024900 0.0003049 -0.0009165 0.0034772 + 2 0.0164436 -0.0127304 0.0001335 -0.0003643 -0.0007428 0.0014091 + 3 -0.0172182 0.0194183 -0.0020719 0.0005820 -0.0003220 0.0013287 + 7 8 9 10 11 12 + 1 0.0005136 -0.0005691 0.0000670 -0.0010341 -0.0009167 -0.0002960 + 2 0.0006494 -0.0000870 0.0003917 -0.0006255 -0.0005444 -0.0006487 + 3 0.0002666 -0.0004042 0.0004434 -0.0003218 0.0003206 0.0000959 + 13 14 15 16 17 18 + 1 -0.0031042 -0.0005132 -0.0000950 0.0000619 0.0002839 -0.0000620 + 2 -0.0016510 -0.0012968 -0.0003055 -0.0001608 0.0000013 0.0001284 + 3 -0.0016693 -0.0007464 -0.0000546 0.0002293 0.0001738 -0.0000501 + Max gradient component = 1.942E-02 + RMS gradient = 4.910E-03 + Gradient time: CPU 101.92 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582049 |G| = 0.006014 G.D1 = -0.006014 + IRC --- Point 2 E = -384.581782 |G| = 0.036083 G.D1 = 0.009950 + IRC --- Angle(G1/G2) = 106.01 Deg. Curvature = 0.1064 + IRC --- Minimum along SD direction = 0.056509 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3742513075 -1.1504813258 0.4720324526 + 2 O -2.7169484212 -0.2606933575 -0.5641719958 + 3 H -3.0685347355 -0.9871656544 1.1164446526 + 4 H -2.0893975541 0.4813425499 -0.4073200753 + 5 C -0.8153292871 1.7283244938 0.0423229815 + 6 C 0.2651661103 0.8183146139 0.4931799582 + 7 C 0.8301991175 -0.0915844809 -0.5949734832 + 8 C 2.0465174559 -0.8714672958 -0.1205571727 + 9 O 3.1139499619 -0.0376905924 0.2928643149 + 10 H -0.8044973029 2.1393890969 -0.9613706378 + 11 H -1.4456987179 2.2251968768 0.7705627215 + 12 H -0.0880327767 0.2040527270 1.3279470868 + 13 H 1.0842635604 1.4260358277 0.8982523425 + 14 H 0.0672791619 -0.8017649919 -0.9273322964 + 15 H 1.1055651492 0.5070363295 -1.4715942233 + 16 H 1.7867739199 -1.4719417469 0.7537577799 + 17 H 2.3756988211 -1.5634641143 -0.9044109947 + 18 H 3.4216020917 0.4591170556 -0.4669653677 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.21027083 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6467 shell pairs + There are 35195 function pairs ( 44329 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5816848227 1.10e-04 + 2 -384.5821942926 2.09e-05 + 3 -384.5822189037 1.54e-05 + 4 -384.5822259801 4.31e-06 + 5 -384.5822267169 2.53e-06 + 6 -384.5822269408 4.85e-07 + 7 -384.5822269686 2.19e-07 + 8 -384.5822269741 8.56e-08 + 9 -384.5822269751 4.62e-08 + 10 -384.5822269753 2.33e-08 + 11 -384.5822269754 9.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 350.52s wall 22.00s + = 0.754900651 + SCF energy in the final basis set = -384.5822269754 + Total energy in the final basis set = -384.5822269754 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2941 -19.2485 -10.3273 -10.3076 -10.2896 -10.2833 -1.2328 + -1.1271 -0.9854 -0.9085 -0.8290 -0.7359 -0.6897 -0.6331 -0.5930 + -0.5874 -0.5579 -0.5494 -0.5339 -0.5155 -0.4970 -0.4688 -0.4493 + -0.4325 -0.4098 -0.3930 -0.3722 -0.3644 -0.3035 + -- Virtual -- + 0.1010 0.1083 0.1222 0.1472 0.1492 0.1607 0.1774 0.1926 + 0.1960 0.2043 0.2080 0.2191 0.2429 0.2584 0.2776 0.2992 + 0.3078 0.3129 0.3311 0.3418 0.3826 0.3842 0.4166 0.4380 + 0.4417 0.4478 0.4642 0.4683 0.4769 0.4838 0.4991 0.5017 + 0.5092 0.5148 0.5262 0.5363 0.5422 0.5571 0.5663 0.5812 + 0.5945 0.6002 0.6171 0.6458 0.6529 0.6682 0.6723 0.6988 + 0.7157 0.7322 0.7548 0.7693 0.7801 0.8423 0.8515 0.8936 + 0.9030 0.9142 0.9306 0.9385 0.9651 0.9749 1.0376 1.0487 + 1.0911 1.0936 1.1592 1.1890 1.2029 1.2111 1.2381 1.2603 + 1.2769 1.2774 1.2887 1.3167 1.3723 1.4140 1.4369 1.4717 + 1.5305 1.5548 1.5639 1.5765 1.6172 1.6380 1.6568 1.6647 + 1.6795 1.6928 1.6988 1.7309 1.7440 1.7734 1.8046 1.8207 + 1.8498 1.8629 1.8780 1.8810 1.9208 1.9314 1.9333 1.9782 + 1.9885 1.9975 2.0291 2.0599 2.0738 2.0973 2.1213 2.1303 + 2.1696 2.1754 2.1953 2.2387 2.2499 2.3147 2.3238 2.3359 + 2.3452 2.3578 2.3769 2.3943 2.4097 2.4314 2.4693 2.4809 + 2.5134 2.5253 2.5357 2.5703 2.5778 2.6165 2.6312 2.6498 + 2.6705 2.6945 2.7050 2.7258 2.7471 2.7604 2.7703 2.7773 + 2.7864 2.8101 2.8209 2.8538 2.8541 2.8980 2.9296 2.9364 + 2.9495 2.9843 3.0106 3.0741 3.0860 3.1188 3.1254 3.1373 + 3.1746 3.1793 3.2070 3.2365 3.2413 3.2809 3.3114 3.3259 + 3.3333 3.3549 3.3729 3.3825 3.4106 3.4449 3.4836 3.4955 + 3.5348 3.5908 3.5972 3.6297 3.6482 3.6765 3.7266 3.7657 + 3.8198 3.8379 3.8723 3.9454 3.9613 3.9759 3.9974 4.0702 + 4.0884 4.1522 4.1759 4.2098 4.2271 4.2864 4.3436 4.4270 + 4.5456 4.5705 4.6211 4.6437 4.6713 4.7360 4.8110 4.8432 + 4.8525 4.9036 4.9319 4.9504 4.9642 5.0773 5.1858 5.3480 + 5.3978 5.4348 5.4944 5.5501 5.5607 5.5786 5.8360 5.8737 + 5.9703 5.9951 6.0054 6.2035 6.3053 6.3890 6.3957 6.4387 + 6.4479 6.4674 6.5330 6.5457 6.7776 6.8437 6.8734 6.8838 + 7.0617 7.1367 7.2136 7.2351 7.3673 8.2193 22.3549 22.4992 + 22.5820 22.6184 43.5015 43.8714 43.8931 + + Beta MOs + -- Occupied -- +-19.3016 -19.2917 -19.2484 -10.3273 -10.2970 -10.2901 -10.2831 -1.2298 + -1.1269 -0.9812 -0.9004 -0.8155 -0.7230 -0.6801 -0.6282 -0.5918 + -0.5811 -0.5540 -0.5445 -0.5280 -0.5125 -0.4897 -0.4610 -0.4454 + -0.4275 -0.4084 -0.3873 -0.3685 -0.3625 + -- Virtual -- + -0.0132 0.1012 0.1086 0.1261 0.1482 0.1500 0.1633 0.1803 + 0.1942 0.1966 0.2043 0.2083 0.2206 0.2439 0.2635 0.2809 + 0.3012 0.3103 0.3133 0.3380 0.3574 0.3840 0.3881 0.4210 + 0.4408 0.4431 0.4544 0.4669 0.4699 0.4779 0.4859 0.5010 + 0.5051 0.5156 0.5198 0.5285 0.5372 0.5464 0.5581 0.5683 + 0.5844 0.5968 0.6020 0.6181 0.6485 0.6543 0.6696 0.6736 + 0.7004 0.7178 0.7340 0.7578 0.7800 0.7853 0.8452 0.8543 + 0.8963 0.9044 0.9170 0.9352 0.9421 0.9719 0.9796 1.0400 + 1.0512 1.0954 1.1018 1.1673 1.1915 1.2068 1.2126 1.2442 + 1.2633 1.2780 1.2807 1.2916 1.3205 1.3750 1.4178 1.4384 + 1.4721 1.5341 1.5588 1.5757 1.6101 1.6249 1.6394 1.6591 + 1.6666 1.6838 1.6956 1.6997 1.7320 1.7461 1.7773 1.8060 + 1.8239 1.8515 1.8681 1.8795 1.8831 1.9246 1.9330 1.9362 + 1.9819 1.9902 2.0000 2.0321 2.0616 2.0753 2.1046 2.1245 + 2.1375 2.1738 2.1800 2.1976 2.2426 2.2544 2.3167 2.3258 + 2.3407 2.3484 2.3597 2.3805 2.4035 2.4130 2.4360 2.4716 + 2.4844 2.5162 2.5290 2.5373 2.5715 2.5820 2.6198 2.6324 + 2.6573 2.6769 2.6974 2.7150 2.7275 2.7485 2.7658 2.7719 + 2.7813 2.7899 2.8142 2.8236 2.8566 2.8622 2.9022 2.9393 + 2.9441 2.9544 2.9886 3.0126 3.0828 3.0917 3.1304 3.1411 + 3.1552 3.1788 3.1838 3.2169 3.2381 3.2594 3.2929 3.3250 + 3.3339 3.3446 3.3636 3.3802 3.3972 3.4151 3.4470 3.4897 + 3.5031 3.5400 3.5974 3.6073 3.6346 3.6532 3.6876 3.7390 + 3.7745 3.8218 3.8415 3.8796 3.9542 3.9648 3.9775 4.0061 + 4.0731 4.0966 4.1583 4.1825 4.2176 4.2319 4.2948 4.3483 + 4.4290 4.5550 4.5762 4.6233 4.6472 4.6735 4.7371 4.8185 + 4.8474 4.8570 4.9049 4.9332 4.9515 4.9656 5.0836 5.1888 + 5.3482 5.4000 5.4350 5.4973 5.5527 5.5608 5.5812 5.8362 + 5.8739 5.9720 5.9969 6.0055 6.2056 6.3124 6.3893 6.3990 + 6.4409 6.4501 6.4703 6.5366 6.5460 6.7778 6.8450 6.8738 + 6.8873 7.0619 7.1394 7.2161 7.2352 7.3702 8.2204 22.3713 + 22.5006 22.5820 22.6189 43.5022 43.8715 43.8947 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334548 0.002534 + 2 O -0.316644 0.061419 + 3 H 0.332426 0.000027 + 4 H 0.315308 0.006237 + 5 C -0.436984 0.931361 + 6 C -0.132884 -0.059234 + 7 C -0.268751 0.017034 + 8 C 0.007443 -0.001161 + 9 O -0.475518 0.001915 + 10 H 0.166106 -0.019797 + 11 H 0.168079 -0.021143 + 12 H 0.114974 0.018675 + 13 H 0.126874 0.062459 + 14 H 0.133076 -0.000140 + 15 H 0.094628 -0.000709 + 16 H 0.096163 0.000019 + 17 H 0.101990 0.000472 + 18 H 0.308260 0.000033 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0593 Y 1.6314 Z 0.1305 + Tot 1.6377 + Quadrupole Moments (Debye-Ang) + XX -47.6141 XY -0.9913 YY -43.7582 + XZ -11.6714 YZ -2.1127 ZZ -42.3472 + Octopole Moments (Debye-Ang^2) + XXX -21.3201 XXY 5.7865 XYY -0.2429 + YYY -5.4243 XXZ 2.0720 XYZ 3.0578 + YYZ 0.5023 XZZ -7.1503 YZZ -2.9204 + ZZZ 3.5227 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.3675 XXXY 53.2345 XXYY -225.5975 + XYYY -0.6446 YYYY -317.4688 XXXZ -139.0792 + XXYZ -22.0319 XYYZ -5.5795 YYYZ -5.0977 + XXZZ -187.0060 XYZZ 5.5673 YYZZ -65.0821 + XZZZ -14.8598 YZZZ -10.2067 ZZZZ -122.6973 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0025310 0.0037702 0.0012348 0.0016059 -0.0010559 0.0007713 + 2 0.0054226 -0.0026615 0.0006972 0.0008660 -0.0009713 0.0001118 + 3 -0.0056873 0.0062857 -0.0008889 0.0013579 -0.0001930 0.0003051 + 7 8 9 10 11 12 + 1 0.0001116 -0.0001717 -0.0001161 -0.0010166 -0.0008543 -0.0000051 + 2 -0.0000184 -0.0000679 0.0002598 -0.0008626 -0.0007691 -0.0006716 + 3 -0.0000109 -0.0000985 0.0002276 -0.0001415 0.0000854 0.0000536 + 13 14 15 16 17 18 + 1 -0.0019050 -0.0000016 -0.0000847 0.0000751 0.0002599 -0.0000867 + 2 -0.0001947 -0.0008376 -0.0002286 -0.0001243 -0.0000195 0.0000697 + 3 -0.0009993 -0.0005504 -0.0000198 0.0001050 0.0001428 0.0000263 + Max gradient component = 6.286E-03 + RMS gradient = 1.663E-03 + Gradient time: CPU 102.34 s wall 6.43 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.056509 + IRC --- Point 1 E = -384.582049 |G| = 0.006014 G.D1 = -0.006014 + IRC --- Point 2 E = -384.582227 |G| = 0.012222 G.D1 = -0.000258 + IRC --- Angle(G1/G2) = 88.79 Deg. Curvature = 0.1019 + IRC --- Minimum along SD direction = 0.059039 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.079068 + IRC --- chosen bisector length : B_len = 0.039534 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3692804361 -1.1589070920 0.4798715231 + 2 O -2.7189838990 -0.2503707912 -0.5739294930 + 3 H -3.0690285554 -0.9853320250 1.1171852379 + 4 H -2.0851961772 0.4843541994 -0.4042137626 + 5 C -0.8168441436 1.7267853143 0.0422638440 + 6 C 0.2620575159 0.8165037665 0.4919981582 + 7 C 0.8297521925 -0.0926270497 -0.5954088115 + 8 C 2.0469008051 -0.8715249847 -0.1202256060 + 9 O 3.1135308396 -0.0375597474 0.2928332443 + 10 H -0.8057797857 2.1379220647 -0.9612952074 + 11 H -1.4467099980 2.2238700249 0.7703175222 + 12 H -0.0876097257 0.2031354045 1.3279842729 + 13 H 1.0836594619 1.4280223486 0.8979869748 + 14 H 0.0680448530 -0.8021337281 -0.9277364626 + 15 H 1.1054769450 0.5068665156 -1.4715690865 + 16 H 1.7868881395 -1.4720437014 0.7537035452 + 17 H 2.3759921016 -1.5635225192 -0.9042780117 + 18 H 3.4214551134 0.4591180112 -0.4668198375 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.76430936 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6466 shell pairs + There are 35190 function pairs ( 44323 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5817862974 9.29e-05 + 2 -384.5821255565 1.40e-05 + 3 -384.5821411903 6.46e-06 + 4 -384.5821425648 3.08e-06 + 5 -384.5821429235 1.10e-06 + 6 -384.5821429637 3.25e-07 + 7 -384.5821429723 1.23e-07 + 8 -384.5821429738 5.75e-08 + 9 -384.5821429742 3.12e-08 + 10 -384.5821429743 1.27e-08 + 11 -384.5821429743 5.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 344.21s wall 22.00s + = 0.754900039 + SCF energy in the final basis set = -384.5821429743 + Total energy in the final basis set = -384.5821429743 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3030 -19.2957 -19.2486 -10.3274 -10.3078 -10.2900 -10.2833 -1.2218 + -1.1274 -0.9894 -0.9088 -0.8293 -0.7361 -0.6897 -0.6261 -0.5932 + -0.5860 -0.5572 -0.5495 -0.5340 -0.5123 -0.4969 -0.4691 -0.4495 + -0.4327 -0.4098 -0.3957 -0.3754 -0.3645 -0.3039 + -- Virtual -- + 0.0969 0.1063 0.1190 0.1430 0.1488 0.1584 0.1764 0.1924 + 0.1959 0.2039 0.2081 0.2189 0.2426 0.2577 0.2773 0.2991 + 0.3076 0.3128 0.3310 0.3415 0.3826 0.3843 0.4168 0.4379 + 0.4417 0.4478 0.4641 0.4684 0.4766 0.4836 0.4990 0.5014 + 0.5090 0.5147 0.5261 0.5361 0.5424 0.5571 0.5665 0.5811 + 0.5941 0.6000 0.6173 0.6452 0.6528 0.6686 0.6723 0.6987 + 0.7145 0.7322 0.7544 0.7694 0.7799 0.8422 0.8515 0.8930 + 0.9028 0.9147 0.9317 0.9390 0.9646 0.9754 1.0378 1.0489 + 1.0917 1.0942 1.1589 1.1874 1.2039 1.2111 1.2380 1.2581 + 1.2760 1.2777 1.2856 1.3147 1.3725 1.4137 1.4351 1.4717 + 1.5308 1.5550 1.5636 1.5768 1.6167 1.6380 1.6572 1.6650 + 1.6794 1.6927 1.6999 1.7301 1.7437 1.7738 1.8040 1.8196 + 1.8487 1.8570 1.8635 1.8756 1.9180 1.9301 1.9328 1.9785 + 1.9886 1.9976 2.0293 2.0597 2.0740 2.0969 2.1188 2.1296 + 2.1697 2.1745 2.1956 2.2353 2.2462 2.3127 2.3217 2.3362 + 2.3436 2.3531 2.3746 2.3944 2.4078 2.4290 2.4688 2.4794 + 2.5130 2.5244 2.5348 2.5700 2.5779 2.6140 2.6305 2.6477 + 2.6707 2.6943 2.7042 2.7256 2.7460 2.7498 2.7695 2.7749 + 2.7863 2.8103 2.8210 2.8460 2.8524 2.8883 2.9281 2.9343 + 2.9490 2.9830 3.0062 3.0730 3.0855 3.1181 3.1250 3.1380 + 3.1741 3.1774 3.2066 3.2365 3.2414 3.2812 3.3123 3.3260 + 3.3346 3.3548 3.3730 3.3829 3.4108 3.4453 3.4835 3.4960 + 3.5346 3.5910 3.5977 3.6299 3.6483 3.6760 3.7269 3.7661 + 3.8176 3.8374 3.8711 3.9448 3.9609 3.9763 3.9969 4.0698 + 4.0882 4.1529 4.1749 4.1756 4.2151 4.2862 4.3437 4.4261 + 4.5450 4.5707 4.6218 4.6453 4.6719 4.7359 4.8117 4.8442 + 4.8600 4.9097 4.9427 4.9510 4.9700 5.0784 5.1979 5.3480 + 5.3945 5.4349 5.4911 5.5259 5.5581 5.5619 5.8368 5.8746 + 5.9121 5.9315 6.0058 6.1919 6.2992 6.3886 6.3916 6.4128 + 6.4270 6.4507 6.5277 6.5457 6.7775 6.8274 6.8698 6.8745 + 7.0615 7.0863 7.1770 7.2354 7.3376 8.1265 22.3566 22.5002 + 22.5824 22.6175 43.4832 43.8713 43.8738 + + Beta MOs + -- Occupied -- +-19.3030 -19.2934 -19.2485 -10.3274 -10.2971 -10.2905 -10.2831 -1.2188 + -1.1272 -0.9852 -0.9005 -0.8158 -0.7232 -0.6799 -0.6212 -0.5920 + -0.5795 -0.5533 -0.5447 -0.5281 -0.5093 -0.4895 -0.4613 -0.4456 + -0.4276 -0.4084 -0.3904 -0.3719 -0.3626 + -- Virtual -- + -0.0135 0.0975 0.1067 0.1224 0.1452 0.1490 0.1602 0.1789 + 0.1940 0.1963 0.2039 0.2084 0.2207 0.2437 0.2632 0.2806 + 0.3011 0.3101 0.3132 0.3379 0.3569 0.3841 0.3882 0.4211 + 0.4407 0.4430 0.4545 0.4669 0.4699 0.4776 0.4856 0.5008 + 0.5049 0.5154 0.5198 0.5284 0.5370 0.5465 0.5581 0.5684 + 0.5845 0.5963 0.6018 0.6183 0.6478 0.6542 0.6700 0.6737 + 0.7004 0.7166 0.7338 0.7574 0.7802 0.7853 0.8454 0.8541 + 0.8957 0.9041 0.9175 0.9361 0.9427 0.9712 0.9801 1.0402 + 1.0514 1.0960 1.1025 1.1671 1.1899 1.2075 1.2127 1.2439 + 1.2614 1.2779 1.2807 1.2878 1.3186 1.3752 1.4174 1.4366 + 1.4721 1.5343 1.5590 1.5757 1.6103 1.6243 1.6394 1.6595 + 1.6669 1.6837 1.6957 1.7007 1.7311 1.7459 1.7775 1.8055 + 1.8228 1.8503 1.8587 1.8684 1.8779 1.9226 1.9315 1.9356 + 1.9823 1.9901 2.0001 2.0322 2.0615 2.0755 2.1042 2.1221 + 2.1371 2.1728 2.1796 2.1978 2.2400 2.2500 2.3148 2.3238 + 2.3410 2.3467 2.3550 2.3779 2.4037 2.4112 2.4337 2.4710 + 2.4831 2.5158 2.5282 2.5364 2.5712 2.5822 2.6171 2.6317 + 2.6548 2.6774 2.6970 2.7137 2.7273 2.7485 2.7548 2.7713 + 2.7787 2.7898 2.8143 2.8237 2.8494 2.8600 2.8929 2.9388 + 2.9409 2.9540 2.9871 3.0080 3.0823 3.0908 3.1291 3.1417 + 3.1555 3.1778 3.1824 3.2164 3.2382 3.2594 3.2930 3.3259 + 3.3341 3.3457 3.3636 3.3803 3.3978 3.4152 3.4474 3.4894 + 3.5036 3.5398 3.5975 3.6079 3.6349 3.6533 3.6869 3.7392 + 3.7751 3.8193 3.8411 3.8785 3.9537 3.9644 3.9779 4.0058 + 4.0727 4.0964 4.1592 4.1762 4.1828 4.2260 4.2946 4.3485 + 4.4282 4.5543 4.5765 4.6240 4.6488 4.6741 4.7370 4.8192 + 4.8508 4.8620 4.9111 4.9438 4.9521 4.9715 5.0849 5.2008 + 5.3482 5.3966 5.4350 5.4932 5.5293 5.5598 5.5630 5.8369 + 5.8748 5.9136 5.9335 6.0058 6.1940 6.3063 6.3894 6.3942 + 6.4153 6.4289 6.4538 6.5313 6.5460 6.7777 6.8287 6.8725 + 6.8755 7.0616 7.0891 7.1795 7.2355 7.3408 8.1276 22.3729 + 22.5017 22.5824 22.6180 43.4839 43.8715 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.337789 0.001383 + 2 O -0.318243 0.062549 + 3 H 0.333982 0.000045 + 4 H 0.317275 0.006829 + 5 C -0.436379 0.929413 + 6 C -0.133720 -0.059207 + 7 C -0.268415 0.017032 + 8 C 0.007612 -0.001201 + 9 O -0.475371 0.001933 + 10 H 0.166302 -0.019742 + 11 H 0.168286 -0.021053 + 12 H 0.115547 0.018688 + 13 H 0.126733 0.063641 + 14 H 0.133219 -0.000118 + 15 H 0.094543 -0.000716 + 16 H 0.096179 0.000020 + 17 H 0.101930 0.000467 + 18 H 0.308311 0.000036 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0759 Y 1.6450 Z 0.1349 + Tot 1.6522 + Quadrupole Moments (Debye-Ang) + XX -47.6508 XY -1.0204 YY -43.7644 + XZ -11.6768 YZ -2.1140 ZZ -42.3588 + Octopole Moments (Debye-Ang^2) + XXX -20.9994 XXY 5.8522 XYY -0.1604 + YYY -5.2644 XXZ 2.0898 XYZ 3.0459 + YYZ 0.5117 XZZ -7.1231 YZZ -2.8968 + ZZZ 3.5834 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.5296 XXXY 53.3043 XXYY -225.8281 + XYYY -0.6316 YYYY -317.6091 XXXZ -139.1813 + XXYZ -21.9149 XYYZ -5.6072 YYYZ -4.8246 + XXZZ -187.0227 XYZZ 5.6317 YYZZ -65.2053 + XZZZ -15.0416 YZZZ -9.9513 ZZZZ -123.2583 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0020875 -0.0001300 0.0005504 0.0018566 -0.0008623 -0.0021205 + 2 -0.0047203 0.0071715 0.0010115 0.0010677 -0.0011522 -0.0013367 + 3 0.0051065 -0.0054275 -0.0001719 0.0016770 0.0000596 -0.0007108 + 7 8 9 10 11 12 + 1 -0.0003723 0.0002243 -0.0002762 -0.0010206 -0.0007585 0.0002969 + 2 -0.0006582 -0.0000172 0.0001467 -0.0009193 -0.0008725 -0.0004525 + 3 -0.0001999 0.0002327 0.0000100 -0.0000935 -0.0000772 -0.0001610 + 13 14 15 16 17 18 + 1 -0.0001374 0.0004815 -0.0000291 0.0000636 0.0002526 -0.0001067 + 2 0.0011789 -0.0002385 -0.0001302 -0.0000537 -0.0000438 0.0000187 + 3 -0.0000967 -0.0002316 -0.0000948 -0.0000317 0.0000851 0.0001255 + Max gradient component = 7.172E-03 + RMS gradient = 1.708E-03 + Gradient time: CPU 102.12 s wall 6.42 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582227 G.B = -0.008550 + IRC --- bisector search: b = 0.039534 E = -384.582143 G.B = 0.012312 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.583266262820748E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3722605735 -1.1538556757 0.4751718427 + 2 O -2.7177635891 -0.2565593773 -0.5680796772 + 3 H -3.0687325004 -0.9864313227 1.1167412421 + 4 H -2.0877149871 0.4825486549 -0.4060760596 + 5 C -0.8159359567 1.7277080834 0.0422992981 + 6 C 0.2639211808 0.8175894059 0.4927066711 + 7 C 0.8300201330 -0.0920020087 -0.5951478234 + 8 C 2.0466709795 -0.8714903991 -0.1204243869 + 9 O 3.1137821118 -0.0376381916 0.2928518718 + 10 H -0.8050109115 2.1388015800 -0.9613404295 + 11 H -1.4461037152 2.2246654993 0.7704645241 + 12 H -0.0878633533 0.2036853578 1.3279619791 + 13 H 1.0840216311 1.4268313894 0.8981460681 + 14 H 0.0675858058 -0.8019126633 -0.9274941569 + 15 H 1.1055298252 0.5069683225 -1.4715841565 + 16 H 1.7868196625 -1.4719825776 0.7537360600 + 17 H 2.3758162740 -1.5634875043 -0.9043577377 + 18 H 3.4215432298 0.4591174383 -0.4669070857 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.02999985 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6466 shell pairs + There are 35190 function pairs ( 44323 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5821668741 5.48e-05 + 2 -384.5822866441 8.31e-06 + 3 -384.5822921706 3.71e-06 + 4 -384.5822926275 1.85e-06 + 5 -384.5822927543 6.15e-07 + 6 -384.5822927673 1.94e-07 + 7 -384.5822927702 7.17e-08 + 8 -384.5822927707 3.35e-08 + 9 -384.5822927708 1.77e-08 + 10 -384.5822927708 7.17e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 311.69s wall 19.00s + = 0.754899478 + SCF energy in the final basis set = -384.5822927708 + Total energy in the final basis set = -384.5822927708 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3022 -19.2947 -19.2486 -10.3273 -10.3077 -10.2897 -10.2833 -1.2283 + -1.1272 -0.9871 -0.9086 -0.8291 -0.7360 -0.6897 -0.6303 -0.5930 + -0.5868 -0.5576 -0.5494 -0.5339 -0.5141 -0.4970 -0.4689 -0.4494 + -0.4326 -0.4098 -0.3941 -0.3735 -0.3645 -0.3037 + -- Virtual -- + 0.0999 0.1075 0.1209 0.1455 0.1490 0.1595 0.1769 0.1925 + 0.1960 0.2041 0.2080 0.2190 0.2428 0.2581 0.2775 0.2992 + 0.3077 0.3129 0.3310 0.3417 0.3826 0.3843 0.4167 0.4380 + 0.4417 0.4478 0.4642 0.4684 0.4768 0.4837 0.4991 0.5016 + 0.5091 0.5148 0.5262 0.5362 0.5423 0.5571 0.5664 0.5812 + 0.5943 0.6001 0.6172 0.6456 0.6528 0.6684 0.6723 0.6988 + 0.7152 0.7322 0.7547 0.7693 0.7800 0.8423 0.8515 0.8933 + 0.9029 0.9144 0.9311 0.9386 0.9649 0.9751 1.0377 1.0488 + 1.0914 1.0938 1.1591 1.1883 1.2034 1.2111 1.2381 1.2594 + 1.2767 1.2775 1.2874 1.3158 1.3724 1.4139 1.4361 1.4717 + 1.5306 1.5549 1.5638 1.5766 1.6170 1.6380 1.6569 1.6648 + 1.6795 1.6928 1.6992 1.7306 1.7439 1.7736 1.8044 1.8203 + 1.8494 1.8623 1.8707 1.8788 1.9196 1.9308 1.9330 1.9783 + 1.9885 1.9975 2.0292 2.0598 2.0739 2.0971 2.1204 2.1300 + 2.1696 2.1750 2.1955 2.2374 2.2484 2.3139 2.3230 2.3360 + 2.3446 2.3557 2.3760 2.3943 2.4089 2.4304 2.4691 2.4803 + 2.5132 2.5249 2.5353 2.5702 2.5778 2.6156 2.6309 2.6490 + 2.6705 2.6944 2.7047 2.7257 2.7469 2.7558 2.7700 2.7764 + 2.7863 2.8102 2.8210 2.8508 2.8534 2.8939 2.9290 2.9352 + 2.9493 2.9838 3.0087 3.0736 3.0858 3.1185 3.1252 3.1376 + 3.1745 3.1784 3.2068 3.2365 3.2413 3.2810 3.3118 3.3259 + 3.3338 3.3548 3.3729 3.3826 3.4107 3.4450 3.4836 3.4957 + 3.5347 3.5909 3.5974 3.6298 3.6482 3.6763 3.7267 3.7659 + 3.8190 3.8377 3.8718 3.9452 3.9612 3.9761 3.9972 4.0700 + 4.0884 4.1525 4.1758 4.2005 4.2178 4.2863 4.3436 4.4266 + 4.5454 4.5706 4.6214 4.6444 4.6715 4.7360 4.8113 4.8438 + 4.8550 4.9058 4.9369 4.9506 4.9654 5.0777 5.1905 5.3480 + 5.3969 5.4348 5.4933 5.5395 5.5606 5.5708 5.8363 5.8741 + 5.9471 5.9695 6.0054 6.1988 6.3029 6.3890 6.3942 6.4286 + 6.4391 6.4607 6.5309 6.5457 6.7775 6.8376 6.8733 6.8787 + 7.0616 7.1161 7.1991 7.2352 7.3554 8.1814 22.3556 22.4996 + 22.5822 22.6180 43.4940 43.8714 43.8857 + + Beta MOs + -- Occupied -- +-19.3022 -19.2924 -19.2485 -10.3273 -10.2971 -10.2902 -10.2831 -1.2253 + -1.1270 -0.9828 -0.9004 -0.8156 -0.7231 -0.6800 -0.6254 -0.5919 + -0.5804 -0.5537 -0.5446 -0.5280 -0.5112 -0.4896 -0.4611 -0.4455 + -0.4276 -0.4084 -0.3886 -0.3699 -0.3626 + -- Virtual -- + -0.0133 0.1001 0.1078 0.1246 0.1472 0.1494 0.1618 0.1796 + 0.1941 0.1964 0.2042 0.2084 0.2207 0.2438 0.2633 0.2808 + 0.3012 0.3102 0.3132 0.3379 0.3572 0.3840 0.3881 0.4210 + 0.4407 0.4430 0.4544 0.4669 0.4699 0.4778 0.4858 0.5009 + 0.5050 0.5155 0.5198 0.5284 0.5371 0.5464 0.5581 0.5683 + 0.5844 0.5966 0.6019 0.6182 0.6482 0.6543 0.6698 0.6737 + 0.7004 0.7173 0.7339 0.7576 0.7801 0.7853 0.8453 0.8542 + 0.8961 0.9043 0.9172 0.9356 0.9423 0.9716 0.9798 1.0401 + 1.0513 1.0956 1.1021 1.1672 1.1909 1.2071 1.2126 1.2441 + 1.2625 1.2780 1.2807 1.2900 1.3196 1.3750 1.4177 1.4376 + 1.4721 1.5342 1.5589 1.5757 1.6102 1.6247 1.6394 1.6592 + 1.6667 1.6837 1.6957 1.7001 1.7317 1.7461 1.7774 1.8058 + 1.8235 1.8511 1.8671 1.8725 1.8810 1.9238 1.9323 1.9359 + 1.9820 1.9901 2.0000 2.0321 2.0615 2.0754 2.1045 2.1236 + 2.1373 2.1734 2.1798 2.1977 2.2416 2.2526 2.3160 2.3250 + 2.3408 2.3479 2.3576 2.3794 2.4036 2.4122 2.4351 2.4714 + 2.4839 2.5161 2.5287 2.5369 2.5714 2.5821 2.6188 2.6321 + 2.6563 2.6771 2.6973 2.7145 2.7274 2.7485 2.7613 2.7717 + 2.7803 2.7898 2.8142 2.8237 2.8539 2.8612 2.8983 2.9393 + 2.9424 2.9542 2.9880 3.0106 3.0826 3.0914 3.1299 3.1413 + 3.1553 3.1785 3.1831 3.2167 3.2382 3.2594 3.2929 3.3253 + 3.3340 3.3450 3.3636 3.3802 3.3975 3.4151 3.4472 3.4896 + 3.5033 3.5399 3.5974 3.6075 3.6347 3.6532 3.6873 3.7391 + 3.7748 3.8209 3.8414 3.8791 3.9540 3.9646 3.9777 4.0060 + 4.0730 4.0965 4.1586 4.1824 4.2036 4.2274 4.2947 4.3484 + 4.4286 4.5547 4.5763 4.6236 4.6479 4.6738 4.7371 4.8188 + 4.8492 4.8582 4.9072 4.9382 4.9517 4.9668 5.0841 5.1935 + 5.3482 5.3991 5.4350 5.4960 5.5424 5.5609 5.5734 5.8365 + 5.8743 5.9487 5.9714 6.0055 6.2010 6.3101 6.3894 6.3974 + 6.4309 6.4412 6.4637 6.5345 6.5460 6.7777 6.8388 6.8738 + 6.8820 7.0618 7.1188 7.2015 7.2353 7.3584 8.1825 22.3719 + 22.5010 22.5822 22.6185 43.4947 43.8715 43.8873 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335859 0.002064 + 2 O -0.317296 0.061849 + 3 H 0.333064 0.000035 + 4 H 0.316098 0.006482 + 5 C -0.436730 0.930612 + 6 C -0.133235 -0.059241 + 7 C -0.268611 0.017040 + 8 C 0.007509 -0.001177 + 9 O -0.475459 0.001923 + 10 H 0.166184 -0.019776 + 11 H 0.168163 -0.021108 + 12 H 0.115213 0.018689 + 13 H 0.126817 0.062929 + 14 H 0.133133 -0.000132 + 15 H 0.094594 -0.000712 + 16 H 0.096170 0.000020 + 17 H 0.101966 0.000470 + 18 H 0.308281 0.000034 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0660 Y 1.6369 Z 0.1324 + Tot 1.6436 + Quadrupole Moments (Debye-Ang) + XX -47.6291 XY -1.0030 YY -43.7606 + XZ -11.6739 YZ -2.1134 ZZ -42.3516 + Octopole Moments (Debye-Ang^2) + XXX -21.1904 XXY 5.8128 XYY -0.2099 + YYY -5.3597 XXZ 2.0803 XYZ 3.0537 + YYZ 0.5063 XZZ -7.1399 YZZ -2.9111 + ZZZ 3.5475 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.4372 XXXY 53.2626 XXYY -225.6894 + XYYY -0.6404 YYYY -317.5228 XXXZ -139.1242 + XXYZ -21.9871 XYYZ -5.5913 YYYZ -4.9894 + XXZZ -187.0105 XYZZ 5.5936 YYZZ -65.1306 + XZZZ -14.9339 YZZZ -10.1055 ZZZZ -122.9196 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0006301 0.0021594 0.0009740 0.0016902 -0.0009807 -0.0003924 + 2 0.0011893 0.0014625 0.0008168 0.0009386 -0.0010454 -0.0004725 + 3 -0.0011447 0.0013849 -0.0006046 0.0014784 -0.0000927 -0.0001047 + 7 8 9 10 11 12 + 1 -0.0000818 -0.0000131 -0.0001802 -0.0010177 -0.0008155 0.0001168 + 2 -0.0002736 -0.0000477 0.0002146 -0.0008848 -0.0008100 -0.0005833 + 3 -0.0000861 0.0000341 0.0001404 -0.0001218 0.0000204 -0.0000324 + 13 14 15 16 17 18 + 1 -0.0011906 0.0001915 -0.0000625 0.0000705 0.0002570 -0.0000947 + 2 0.0003593 -0.0005983 -0.0001893 -0.0000960 -0.0000293 0.0000493 + 3 -0.0006345 -0.0004231 -0.0000498 0.0000503 0.0001197 0.0000661 + Max gradient component = 2.159E-03 + RMS gradient = 7.275E-04 + Gradient time: CPU 102.18 s wall 6.42 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 10 E= -384.582293 |G|= 0.005346 S_lin= 0.7368 S_tot= 0.8365 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3629047510 -1.1715154052 0.4921692514 + 2 O -2.7498264368 -0.2782753721 -0.5886429563 + 3 H -3.0831951159 -0.9985599815 1.1257181634 + 4 H -2.1128120947 0.4686125524 -0.4280281426 + 5 C -0.8013735405 1.7432304482 0.0436758596 + 6 C 0.2697470654 0.8246058921 0.4942609541 + 7 C 0.8312340980 -0.0879393190 -0.5938697141 + 8 C 2.0468662352 -0.8707817824 -0.1209311961 + 9 O 3.1164578591 -0.0408240441 0.2907667008 + 10 H -0.7899000439 2.1519399262 -0.9595314194 + 11 H -1.4339948712 2.2366932728 0.7701619909 + 12 H -0.0895974333 0.2123465495 1.3284425095 + 13 H 1.1017005078 1.4214966708 0.9075672148 + 14 H 0.0647428247 -0.7930282395 -0.9212118949 + 15 H 1.1064579927 0.5097784670 -1.4708451968 + 16 H 1.7857729968 -1.4705568382 0.7529889999 + 17 H 2.3720000529 -1.5630525796 -0.9061352070 + 18 H 3.4229499016 0.4583857929 -0.4678878736 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.52315222 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6450 shell pairs + There are 35072 function pairs ( 44182 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5808244497 1.54e-04 + 2 -384.5819171541 2.98e-05 + 3 -384.5819938227 1.80e-05 + 4 -384.5820048822 7.60e-06 + 5 -384.5820075496 4.00e-06 + 6 -384.5820081143 8.85e-07 + 7 -384.5820081876 2.97e-07 + 8 -384.5820081981 1.43e-07 + 9 -384.5820081999 6.13e-08 + 10 -384.5820082003 2.88e-08 + 11 -384.5820082004 1.22e-08 + 12 -384.5820082004 5.82e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 375.92s wall 24.00s + = 0.754850633 + SCF energy in the final basis set = -384.5820082004 + Total energy in the final basis set = -384.5820082004 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3052 -19.2984 -19.2487 -10.3272 -10.3077 -10.2899 -10.2831 -1.2127 + -1.1275 -0.9887 -0.9083 -0.8289 -0.7357 -0.6892 -0.6176 -0.5931 + -0.5847 -0.5570 -0.5494 -0.5340 -0.5100 -0.4963 -0.4691 -0.4490 + -0.4325 -0.4097 -0.3981 -0.3763 -0.3647 -0.3042 + -- Virtual -- + 0.0903 0.1053 0.1166 0.1404 0.1486 0.1564 0.1765 0.1923 + 0.1958 0.2045 0.2076 0.2184 0.2396 0.2536 0.2754 0.2986 + 0.3068 0.3130 0.3319 0.3412 0.3822 0.3837 0.4153 0.4374 + 0.4407 0.4472 0.4617 0.4664 0.4754 0.4838 0.4995 0.5016 + 0.5090 0.5140 0.5262 0.5360 0.5415 0.5560 0.5658 0.5793 + 0.5949 0.6001 0.6163 0.6459 0.6524 0.6673 0.6721 0.6995 + 0.7137 0.7290 0.7507 0.7681 0.7777 0.8396 0.8516 0.8933 + 0.9036 0.9135 0.9287 0.9390 0.9641 0.9743 1.0376 1.0483 + 1.0886 1.0929 1.1597 1.1854 1.2012 1.2099 1.2338 1.2527 + 1.2736 1.2775 1.2828 1.3135 1.3727 1.4087 1.4289 1.4710 + 1.5306 1.5537 1.5567 1.5704 1.6173 1.6386 1.6561 1.6653 + 1.6800 1.6929 1.7010 1.7315 1.7436 1.7714 1.8032 1.8194 + 1.8399 1.8494 1.8600 1.8711 1.9112 1.9294 1.9320 1.9776 + 1.9873 1.9971 2.0294 2.0562 2.0739 2.0967 2.1157 2.1287 + 2.1681 2.1725 2.1918 2.2259 2.2414 2.3126 2.3167 2.3334 + 2.3377 2.3449 2.3692 2.3885 2.4040 2.4236 2.4674 2.4738 + 2.5080 2.5228 2.5343 2.5698 2.5764 2.6099 2.6281 2.6436 + 2.6667 2.6874 2.6971 2.7221 2.7258 2.7470 2.7647 2.7739 + 2.7833 2.8046 2.8197 2.8338 2.8459 2.8766 2.9159 2.9336 + 2.9492 2.9812 3.0011 3.0700 3.0846 3.1118 3.1214 3.1326 + 3.1663 3.1741 3.2011 3.2318 3.2371 3.2733 3.3020 3.3232 + 3.3314 3.3537 3.3646 3.3821 3.4110 3.4465 3.4805 3.4946 + 3.5327 3.5923 3.5951 3.6288 3.6480 3.6682 3.7185 3.7621 + 3.8018 3.8376 3.8587 3.9440 3.9589 3.9761 3.9827 4.0689 + 4.0830 4.1348 4.1510 4.1737 4.2174 4.2861 4.3421 4.4241 + 4.5396 4.5712 4.6205 4.6441 4.6723 4.7356 4.8101 4.8473 + 4.8647 4.9148 4.9444 4.9516 4.9803 5.0747 5.1936 5.3480 + 5.3881 5.4346 5.4778 5.4987 5.5395 5.5613 5.8377 5.8621 + 5.8731 5.8763 6.0063 6.1478 6.2450 6.3812 6.3832 6.3903 + 6.4099 6.4369 6.5201 6.5454 6.7775 6.8063 6.8595 6.8742 + 7.0478 7.0617 7.1268 7.2358 7.3052 8.0625 22.3520 22.5003 + 22.5824 22.6147 43.4625 43.8533 43.8723 + + Beta MOs + -- Occupied -- +-19.3053 -19.2963 -19.2486 -10.3273 -10.2970 -10.2904 -10.2829 -1.2100 + -1.1274 -0.9850 -0.9001 -0.8153 -0.7229 -0.6793 -0.6133 -0.5919 + -0.5786 -0.5533 -0.5446 -0.5280 -0.5073 -0.4891 -0.4613 -0.4451 + -0.4273 -0.4082 -0.3937 -0.3732 -0.3626 + -- Virtual -- + -0.0140 0.0913 0.1058 0.1194 0.1431 0.1488 0.1577 0.1787 + 0.1939 0.1962 0.2045 0.2081 0.2204 0.2426 0.2596 0.2779 + 0.3004 0.3088 0.3131 0.3382 0.3575 0.3840 0.3875 0.4198 + 0.4402 0.4426 0.4533 0.4634 0.4667 0.4764 0.4857 0.5007 + 0.5051 0.5145 0.5200 0.5289 0.5369 0.5453 0.5570 0.5675 + 0.5828 0.5970 0.6019 0.6174 0.6485 0.6538 0.6688 0.6731 + 0.7013 0.7163 0.7304 0.7536 0.7787 0.7827 0.8432 0.8536 + 0.8964 0.9053 0.9156 0.9339 0.9424 0.9711 0.9788 1.0402 + 1.0508 1.0937 1.0999 1.1681 1.1878 1.2050 1.2115 1.2392 + 1.2564 1.2768 1.2794 1.2841 1.3173 1.3756 1.4127 1.4301 + 1.4714 1.5345 1.5585 1.5749 1.5978 1.6234 1.6401 1.6582 + 1.6672 1.6840 1.6958 1.7019 1.7326 1.7455 1.7751 1.8046 + 1.8223 1.8408 1.8509 1.8645 1.8745 1.9162 1.9307 1.9346 + 1.9817 1.9888 1.9993 2.0321 2.0586 2.0752 2.1044 2.1190 + 2.1357 2.1716 2.1773 2.1940 2.2316 2.2435 2.3143 2.3190 + 2.3381 2.3405 2.3472 2.3731 2.3973 2.4073 2.4287 2.4694 + 2.4774 2.5111 2.5259 2.5360 2.5710 2.5805 2.6128 2.6295 + 2.6507 2.6732 2.6916 2.7055 2.7229 2.7315 2.7481 2.7678 + 2.7763 2.7864 2.8096 2.8215 2.8385 2.8507 2.8807 2.9279 + 2.9380 2.9544 2.9856 3.0026 3.0812 3.0890 3.1248 3.1378 + 3.1501 3.1697 3.1797 3.2096 3.2381 3.2534 3.2902 3.3173 + 3.3277 3.3406 3.3621 3.3728 3.3939 3.4151 3.4486 3.4871 + 3.5021 3.5375 3.5989 3.6058 3.6347 3.6531 3.6804 3.7310 + 3.7691 3.8035 3.8416 3.8640 3.9516 3.9635 3.9778 3.9919 + 4.0713 4.0909 4.1362 4.1569 4.1800 4.2287 4.2945 4.3468 + 4.4263 4.5489 4.5768 4.6228 4.6475 4.6745 4.7367 4.8178 + 4.8542 4.8663 4.9160 4.9454 4.9527 4.9817 5.0812 5.1961 + 5.3482 5.3900 5.4347 5.4793 5.5021 5.5419 5.5615 5.8379 + 5.8634 5.8743 5.8770 6.0064 6.1498 6.2510 6.3839 6.3852 + 6.3908 6.4118 6.4397 6.5232 6.5457 6.7777 6.8075 6.8624 + 6.8745 7.0504 7.0618 7.1290 7.2359 7.3079 8.0635 22.3685 + 22.5017 22.5824 22.6152 43.4631 43.8547 43.8724 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.341268 0.000117 + 2 O -0.320834 0.056877 + 3 H 0.336560 0.000075 + 4 H 0.319346 0.007846 + 5 C -0.436741 0.935902 + 6 C -0.133436 -0.061320 + 7 C -0.267894 0.017545 + 8 C 0.008387 -0.001104 + 9 O -0.475354 0.002021 + 10 H 0.166770 -0.019995 + 11 H 0.168163 -0.021376 + 12 H 0.116000 0.019233 + 13 H 0.127248 0.064525 + 14 H 0.132486 -0.000181 + 15 H 0.094513 -0.000709 + 16 H 0.096030 0.000011 + 17 H 0.101663 0.000503 + 18 H 0.308362 0.000030 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0449 Y 1.6571 Z 0.1150 + Tot 1.6617 + Quadrupole Moments (Debye-Ang) + XX -47.5939 XY -1.0439 YY -43.8786 + XZ -11.6431 YZ -2.1852 ZZ -42.3688 + Octopole Moments (Debye-Ang^2) + XXX -21.2004 XXY 6.1412 XYY -0.1119 + YYY -5.1443 XXZ 2.2508 XYZ 3.2947 + YYZ 0.5618 XZZ -7.1343 YZZ -2.8031 + ZZZ 3.6089 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1123.5780 XXXY 51.1426 XXYY -227.4850 + XYYY -3.0782 YYYY -322.4025 XXXZ -140.6409 + XXYZ -22.7677 XYYZ -6.0181 YYYZ -4.9431 + XXZZ -187.7790 XYZZ 4.8674 YYZZ -66.1158 + XZZZ -15.6922 YZZZ -10.1334 ZZZZ -124.3772 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0147216 -0.0109829 -0.0086617 0.0075785 -0.0004952 -0.0027785 + 2 -0.0126257 0.0045699 0.0036302 0.0073267 0.0006581 -0.0010774 + 3 0.0046080 -0.0145839 0.0070809 0.0034668 -0.0000448 -0.0018321 + 7 8 9 10 11 12 + 1 -0.0004568 0.0006046 -0.0005087 -0.0009771 -0.0002089 0.0000535 + 2 -0.0010964 0.0000628 -0.0000639 -0.0011504 -0.0011288 -0.0006676 + 3 -0.0008375 0.0004188 -0.0000465 0.0006625 -0.0004325 0.0003953 + 13 14 15 16 17 18 + 1 0.0013989 0.0006924 -0.0001202 0.0000250 0.0001768 -0.0000613 + 2 0.0012234 0.0003533 -0.0002313 0.0000414 0.0000833 0.0000924 + 3 0.0006698 0.0001893 0.0001588 -0.0000996 0.0001160 0.0001106 + Max gradient component = 1.472E-02 + RMS gradient = 4.385E-03 + Gradient time: CPU 101.25 s wall 6.36 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582293 |G| = 0.005346 G.D1 = -0.005346 + IRC --- Point 2 E = -384.582008 |G| = 0.032225 G.D1 = 0.008973 + IRC --- Angle(G1/G2) = 106.17 Deg. Curvature = 0.0955 + IRC --- Minimum along SD direction = 0.056000 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3687677078 -1.1604486892 0.4815175880 + 2 O -2.7297338058 -0.2646667408 -0.5757566904 + 3 H -3.0741319160 -0.9909593882 1.1200926504 + 4 H -2.0970846419 0.4773458056 -0.4142715634 + 5 C -0.8104992819 1.7335031416 0.0428132181 + 6 C 0.2660961935 0.8202089131 0.4932869410 + 7 C 0.8304733499 -0.0904852602 -0.5946706591 + 8 C 2.0467438755 -0.8712258469 -0.1206135971 + 9 O 3.1147810647 -0.0388275852 0.2920734023 + 10 H -0.7993694800 2.1437065982 -0.9606650608 + 11 H -1.4415830473 2.2291559006 0.7703515776 + 12 H -0.0885107479 0.2069188928 1.3281413784 + 13 H 1.0906217930 1.4248397467 0.9016633217 + 14 H 0.0665244185 -0.7985957877 -0.9251487621 + 15 H 1.1058763436 0.5080174507 -1.4713082762 + 16 H 1.7864289045 -1.4714502977 0.7534571556 + 17 H 2.3743915411 -1.5633251313 -0.9050213311 + 18 H 3.4220683911 0.4588442887 -0.4672732492 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.46493883 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5819796229 9.50e-05 + 2 -384.5824045008 1.82e-05 + 3 -384.5824339640 1.06e-05 + 4 -384.5824377530 4.90e-06 + 5 -384.5824387833 2.21e-06 + 6 -384.5824389596 5.30e-07 + 7 -384.5824389853 1.75e-07 + 8 -384.5824389892 8.68e-08 + 9 -384.5824389899 3.56e-08 + 10 -384.5824389900 1.63e-08 + 11 -384.5824389900 6.49e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 347.27s wall 22.00s + = 0.754877895 + SCF energy in the final basis set = -384.5824389900 + Total energy in the final basis set = -384.5824389900 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3033 -19.2961 -19.2486 -10.3273 -10.3077 -10.2898 -10.2832 -1.2224 + -1.1274 -0.9876 -0.9085 -0.8290 -0.7359 -0.6895 -0.6255 -0.5931 + -0.5860 -0.5574 -0.5494 -0.5340 -0.5126 -0.4967 -0.4690 -0.4493 + -0.4326 -0.4097 -0.3956 -0.3745 -0.3645 -0.3039 + -- Virtual -- + 0.0973 0.1065 0.1192 0.1434 0.1488 0.1581 0.1766 0.1925 + 0.1959 0.2043 0.2079 0.2188 0.2418 0.2563 0.2765 0.2990 + 0.3073 0.3129 0.3313 0.3415 0.3825 0.3840 0.4162 0.4379 + 0.4413 0.4475 0.4632 0.4677 0.4762 0.4838 0.4992 0.5016 + 0.5091 0.5145 0.5262 0.5361 0.5420 0.5567 0.5662 0.5804 + 0.5945 0.6001 0.6169 0.6457 0.6527 0.6680 0.6722 0.6991 + 0.7147 0.7310 0.7532 0.7689 0.7791 0.8414 0.8516 0.8933 + 0.9032 0.9140 0.9302 0.9387 0.9646 0.9748 1.0376 1.0486 + 1.0903 1.0935 1.1593 1.1873 1.2026 1.2107 1.2365 1.2566 + 1.2759 1.2774 1.2853 1.3148 1.3725 1.4120 1.4334 1.4715 + 1.5306 1.5546 1.5617 1.5732 1.6171 1.6382 1.6566 1.6650 + 1.6796 1.6929 1.6999 1.7311 1.7437 1.7728 1.8040 1.8199 + 1.8494 1.8585 1.8633 1.8754 1.9165 1.9301 1.9326 1.9784 + 1.9880 1.9971 2.0291 2.0585 2.0739 2.0971 2.1187 2.1293 + 2.1693 2.1742 2.1940 2.2332 2.2455 2.3135 2.3212 2.3352 + 2.3424 2.3512 2.3736 2.3916 2.4072 2.4276 2.4686 2.4773 + 2.5111 2.5240 2.5349 2.5701 2.5774 2.6133 2.6301 2.6471 + 2.6692 2.6919 2.7019 2.7243 2.7436 2.7481 2.7691 2.7746 + 2.7853 2.8079 2.8206 2.8443 2.8512 2.8862 2.9238 2.9343 + 2.9492 2.9829 3.0058 3.0723 3.0854 3.1158 3.1238 3.1362 + 3.1726 3.1751 3.2048 3.2367 3.2381 3.2782 3.3080 3.3244 + 3.3326 3.3543 3.3692 3.3823 3.4107 3.4455 3.4824 3.4952 + 3.5339 3.5914 3.5965 3.6295 3.6481 3.6734 3.7235 3.7642 + 3.8129 3.8377 3.8666 3.9448 3.9606 3.9761 3.9914 4.0696 + 4.0864 4.1517 4.1749 4.1780 4.2164 4.2862 4.3431 4.4257 + 4.5432 4.5707 4.6211 4.6442 4.6718 4.7358 4.8108 4.8452 + 4.8580 4.9087 4.9406 4.9509 4.9693 5.0766 5.1913 5.3480 + 5.3940 5.4347 5.4878 5.5231 5.5582 5.5618 5.8369 5.8746 + 5.9151 5.9334 6.0057 6.1800 6.2813 6.3883 6.3911 6.4129 + 6.4272 6.4521 6.5269 6.5456 6.7775 6.8267 6.8705 6.8745 + 7.0616 7.0897 7.1724 7.2355 7.3372 8.1361 22.3543 22.4999 + 22.5823 22.6167 43.4820 43.8715 43.8745 + + Beta MOs + -- Occupied -- +-19.3033 -19.2939 -19.2485 -10.3273 -10.2971 -10.2903 -10.2830 -1.2195 + -1.1272 -0.9836 -0.9003 -0.8155 -0.7230 -0.6797 -0.6208 -0.5919 + -0.5797 -0.5536 -0.5446 -0.5280 -0.5097 -0.4894 -0.4612 -0.4454 + -0.4275 -0.4083 -0.3906 -0.3711 -0.3626 + -- Virtual -- + -0.0136 0.0978 0.1069 0.1227 0.1456 0.1491 0.1599 0.1791 + 0.1940 0.1963 0.2043 0.2083 0.2206 0.2434 0.2620 0.2796 + 0.3008 0.3096 0.3132 0.3380 0.3573 0.3840 0.3879 0.4206 + 0.4406 0.4429 0.4541 0.4657 0.4685 0.4771 0.4857 0.5009 + 0.5051 0.5152 0.5199 0.5286 0.5371 0.5460 0.5577 0.5680 + 0.5838 0.5967 0.6019 0.6179 0.6483 0.6541 0.6695 0.6734 + 0.7007 0.7170 0.7326 0.7562 0.7796 0.7842 0.8446 0.8540 + 0.8961 0.9047 0.9166 0.9350 0.9423 0.9714 0.9794 1.0401 + 1.0511 1.0949 1.1012 1.1676 1.1897 1.2064 1.2122 1.2423 + 1.2600 1.2780 1.2802 1.2874 1.3185 1.3753 1.4159 1.4347 + 1.4718 1.5343 1.5587 1.5753 1.6056 1.6239 1.6397 1.6588 + 1.6669 1.6838 1.6958 1.7008 1.7322 1.7458 1.7766 1.8055 + 1.8231 1.8509 1.8601 1.8679 1.8779 1.9210 1.9314 1.9354 + 1.9822 1.9896 1.9995 2.0320 2.0605 2.0753 2.1046 2.1219 + 2.1366 2.1728 2.1791 2.1962 2.2382 2.2488 2.3155 2.3233 + 2.3399 2.3458 2.3530 2.3772 2.4008 2.4105 2.4325 2.4708 + 2.4810 2.5140 2.5275 2.5365 2.5712 2.5816 2.6163 2.6313 + 2.6544 2.6757 2.6951 2.7114 2.7256 2.7481 2.7507 2.7712 + 2.7779 2.7887 2.8125 2.8229 2.8483 2.8575 2.8905 2.9362 + 2.9388 2.9543 2.9872 3.0075 3.0821 3.0905 3.1281 3.1405 + 3.1532 3.1760 3.1806 3.2142 3.2382 3.2573 3.2920 3.3248 + 3.3294 3.3429 3.3629 3.3771 3.3956 3.4150 3.4477 3.4886 + 3.5027 3.5390 3.5980 3.6068 3.6348 3.6532 3.6849 3.7361 + 3.7723 3.8146 3.8414 3.8731 3.9532 3.9643 3.9777 4.0006 + 4.0723 4.0945 4.1577 4.1786 4.1825 4.2273 4.2946 4.3478 + 4.4278 4.5526 4.5764 4.6233 4.6477 4.6740 4.7369 4.8184 + 4.8513 4.8605 4.9100 4.9417 4.9520 4.9707 5.0830 5.1941 + 5.3482 5.3961 5.4349 5.4901 5.5261 5.5598 5.5629 5.8370 + 5.8748 5.9166 5.9352 6.0058 6.1821 6.2880 6.3892 6.3935 + 6.4151 6.4292 6.4550 6.5303 6.5459 6.7777 6.8280 6.8728 + 6.8757 7.0618 7.0923 7.1748 7.2356 7.3402 8.1372 22.3707 + 22.5013 22.5823 22.6172 43.4827 43.8717 43.8760 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.338005 0.001290 + 2 O -0.318618 0.059928 + 3 H 0.334431 0.000049 + 4 H 0.317283 0.007016 + 5 C -0.436875 0.932559 + 6 C -0.132968 -0.059735 + 7 C -0.268446 0.017152 + 8 C 0.007843 -0.001144 + 9 O -0.475423 0.001959 + 10 H 0.166441 -0.019850 + 11 H 0.168195 -0.021206 + 12 H 0.115396 0.018779 + 13 H 0.126986 0.063528 + 14 H 0.132920 -0.000144 + 15 H 0.094559 -0.000711 + 16 H 0.096118 0.000015 + 17 H 0.101852 0.000483 + 18 H 0.308311 0.000033 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0584 Y 1.6451 Z 0.1259 + Tot 1.6509 + Quadrupole Moments (Debye-Ang) + XX -47.6172 XY -1.0186 YY -43.8029 + XZ -11.6628 YZ -2.1402 ZZ -42.3583 + Octopole Moments (Debye-Ang^2) + XXX -21.1902 XXY 5.9347 XYY -0.1756 + YYY -5.2772 XXZ 2.1464 XYZ 3.1440 + YYZ 0.5272 XZZ -7.1368 YZZ -2.8703 + ZZZ 3.5712 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.7300 XXXY 52.4804 XXYY -226.3490 + XYYY -1.5460 YYYY -319.3229 XXXZ -139.6961 + XXYZ -22.2785 XYYZ -5.7484 YYYZ -4.9702 + XXZZ -187.2972 XYZZ 5.3234 YYZZ -65.4936 + XZZZ -15.2151 YZZZ -10.1153 ZZZZ -123.4559 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0050980 -0.0028485 -0.0026410 0.0040220 -0.0007906 -0.0012871 + 2 -0.0043064 0.0028428 0.0018797 0.0034230 -0.0004015 -0.0007057 + 3 0.0011452 -0.0048607 0.0023637 0.0022596 -0.0000706 -0.0007483 + 7 8 9 10 11 12 + 1 -0.0002230 0.0002177 -0.0003030 -0.0010004 -0.0005856 0.0000874 + 2 -0.0005798 -0.0000069 0.0001097 -0.0009825 -0.0009261 -0.0006157 + 3 -0.0003663 0.0001774 0.0000687 0.0001718 -0.0001488 0.0001253 + 13 14 15 16 17 18 + 1 -0.0002353 0.0003762 -0.0000848 0.0000536 0.0002268 -0.0000824 + 2 0.0006827 -0.0002417 -0.0002054 -0.0000447 0.0000135 0.0000651 + 3 -0.0001504 -0.0001921 0.0000282 -0.0000056 0.0001191 0.0000836 + Max gradient component = 5.098E-03 + RMS gradient = 1.630E-03 + Gradient time: CPU 101.94 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.056000 + IRC --- Point 1 E = -384.582293 |G| = 0.005346 G.D1 = -0.005346 + IRC --- Point 2 E = -384.582439 |G| = 0.011980 G.D1 = 0.000103 + IRC --- Angle(G1/G2) = 90.49 Deg. Curvature = 0.0973 + IRC --- Minimum along SD direction = 0.054940 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.079537 + IRC --- chosen bisector length : B_len = 0.039598 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3767850915 -1.1518628215 0.4769478938 + 2 O -2.7202662814 -0.2641314268 -0.5659484594 + 3 H -3.0681912621 -0.9910199270 1.1155130581 + 4 H -2.0973731133 0.4757204858 -0.4129741587 + 5 C -0.8122323847 1.7311124839 0.0426443483 + 6 C 0.2665984932 0.8197739125 0.4939196314 + 7 C 0.8305223332 -0.0905263236 -0.5944571077 + 8 C 2.0464395120 -0.8713490943 -0.1207379107 + 9 O 3.1146569193 -0.0383705280 0.2923763147 + 10 H -0.8009460657 2.1424746159 -0.9612128409 + 11 H -1.4431125288 2.2280608202 0.7705910576 + 12 H -0.0882961058 0.2060672988 1.3278977182 + 13 H 1.0876255805 1.4249905162 0.9000974002 + 14 H 0.0665895705 -0.7999494543 -0.9260798114 + 15 H 1.1058082949 0.5077481342 -1.4714803795 + 16 H 1.7865573971 -1.4716601986 0.7536028641 + 17 H 2.3748215207 -1.5634226252 -0.9048376203 + 18 H 3.4219084586 0.4589001427 -0.4671939540 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.04439592 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6463 shell pairs + There are 35181 function pairs ( 44313 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5820446402 8.50e-05 + 2 -384.5823195985 1.92e-05 + 3 -384.5823341969 1.43e-05 + 4 -384.5823399973 2.48e-06 + 5 -384.5823403614 1.32e-06 + 6 -384.5823404158 5.19e-07 + 7 -384.5823404271 1.02e-07 + 8 -384.5823404282 5.09e-08 + 9 -384.5823404284 2.44e-08 + 10 -384.5823404285 1.12e-08 + 11 -384.5823404285 5.11e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 341.56s wall 21.00s + = 0.754856577 + SCF energy in the final basis set = -384.5823404285 + Total energy in the final basis set = -384.5823404285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3016 -19.2946 -19.2485 -10.3272 -10.3074 -10.2894 -10.2833 -1.2324 + -1.1271 -0.9885 -0.9084 -0.8288 -0.7357 -0.6895 -0.6339 -0.5929 + -0.5874 -0.5579 -0.5493 -0.5337 -0.5153 -0.4969 -0.4687 -0.4491 + -0.4325 -0.4097 -0.3940 -0.3731 -0.3644 -0.3035 + -- Virtual -- + 0.1010 0.1081 0.1217 0.1465 0.1492 0.1607 0.1773 0.1926 + 0.1961 0.2045 0.2080 0.2190 0.2428 0.2582 0.2773 0.2994 + 0.3076 0.3131 0.3314 0.3418 0.3826 0.3842 0.4166 0.4381 + 0.4419 0.4477 0.4642 0.4690 0.4775 0.4840 0.4993 0.5019 + 0.5093 0.5153 0.5264 0.5363 0.5427 0.5574 0.5665 0.5815 + 0.5947 0.6003 0.6172 0.6462 0.6528 0.6683 0.6723 0.6989 + 0.7158 0.7316 0.7542 0.7693 0.7799 0.8422 0.8510 0.8935 + 0.9032 0.9139 0.9300 0.9382 0.9652 0.9747 1.0375 1.0488 + 1.0908 1.0933 1.1594 1.1889 1.2025 1.2113 1.2377 1.2601 + 1.2771 1.2774 1.2885 1.3167 1.3725 1.4141 1.4366 1.4717 + 1.5306 1.5548 1.5633 1.5753 1.6175 1.6381 1.6567 1.6648 + 1.6797 1.6927 1.6974 1.7298 1.7438 1.7716 1.8045 1.8203 + 1.8502 1.8628 1.8756 1.8811 1.9193 1.9314 1.9332 1.9778 + 1.9883 1.9970 2.0285 2.0599 2.0736 2.0970 2.1215 2.1294 + 2.1685 2.1759 2.1956 2.2379 2.2512 2.3149 2.3239 2.3358 + 2.3444 2.3572 2.3742 2.3926 2.4101 2.4309 2.4693 2.4801 + 2.5118 2.5239 2.5356 2.5697 2.5780 2.6155 2.6308 2.6513 + 2.6705 2.6950 2.7046 2.7285 2.7471 2.7596 2.7712 2.7779 + 2.7862 2.8090 2.8209 2.8525 2.8544 2.8982 2.9295 2.9363 + 2.9497 2.9841 3.0098 3.0739 3.0862 3.1180 3.1251 3.1370 + 3.1744 3.1778 3.2064 3.2365 3.2399 3.2797 3.3101 3.3253 + 3.3327 3.3546 3.3716 3.3826 3.4107 3.4450 3.4833 3.4955 + 3.5346 3.5910 3.5966 3.6295 3.6482 3.6757 3.7260 3.7657 + 3.8241 3.8381 3.8731 3.9456 3.9616 3.9761 3.9960 4.0703 + 4.0875 4.1520 4.1758 4.2083 4.2231 4.2864 4.3434 4.4267 + 4.5445 4.5706 4.6212 4.6434 4.6718 4.7361 4.8105 4.8438 + 4.8530 4.9047 4.9335 4.9506 4.9650 5.0769 5.1902 5.3480 + 5.3983 5.4348 5.4983 5.5488 5.5608 5.5756 5.8361 5.8737 + 5.9663 5.9888 6.0053 6.2153 6.3136 6.3894 6.3971 6.4357 + 6.4448 6.4646 6.5324 6.5457 6.7776 6.8431 6.8734 6.8831 + 7.0618 7.1315 7.2157 7.2353 7.3660 8.2037 22.3528 22.4990 + 22.5819 22.6182 43.4954 43.8715 43.8871 + + Beta MOs + -- Occupied -- +-19.3016 -19.2923 -19.2484 -10.3273 -10.2967 -10.2899 -10.2831 -1.2295 + -1.1269 -0.9844 -0.9002 -0.8153 -0.7228 -0.6798 -0.6292 -0.5917 + -0.5812 -0.5542 -0.5445 -0.5278 -0.5124 -0.4895 -0.4609 -0.4452 + -0.4274 -0.4083 -0.3886 -0.3696 -0.3625 + -- Virtual -- + -0.0127 0.1012 0.1084 0.1255 0.1478 0.1497 0.1631 0.1801 + 0.1942 0.1966 0.2045 0.2083 0.2206 0.2439 0.2633 0.2806 + 0.3014 0.3102 0.3134 0.3382 0.3575 0.3841 0.3880 0.4209 + 0.4409 0.4432 0.4542 0.4671 0.4703 0.4784 0.4860 0.5011 + 0.5052 0.5161 0.5201 0.5288 0.5372 0.5469 0.5584 0.5684 + 0.5848 0.5969 0.6021 0.6182 0.6487 0.6543 0.6698 0.6735 + 0.7005 0.7179 0.7333 0.7571 0.7800 0.7851 0.8451 0.8538 + 0.8963 0.9046 0.9166 0.9347 0.9417 0.9720 0.9794 1.0399 + 1.0512 1.0951 1.1014 1.1676 1.1914 1.2064 1.2128 1.2437 + 1.2630 1.2782 1.2806 1.2914 1.3204 1.3751 1.4179 1.4381 + 1.4720 1.5342 1.5588 1.5757 1.6085 1.6250 1.6396 1.6590 + 1.6667 1.6839 1.6955 1.6984 1.7309 1.7460 1.7754 1.8060 + 1.8235 1.8519 1.8680 1.8774 1.8829 1.9234 1.9328 1.9361 + 1.9813 1.9901 1.9994 2.0314 2.0615 2.0750 2.1045 2.1248 + 2.1370 2.1730 2.1797 2.1978 2.2426 2.2549 2.3168 2.3259 + 2.3407 2.3476 2.3590 2.3780 2.4017 2.4132 2.4357 2.4715 + 2.4836 2.5145 2.5277 2.5372 2.5709 2.5822 2.6187 2.6320 + 2.6592 2.6766 2.6981 2.7142 2.7307 2.7486 2.7642 2.7727 + 2.7819 2.7897 2.8134 2.8235 2.8566 2.8611 2.9022 2.9390 + 2.9437 2.9549 2.9886 3.0117 3.0828 3.0918 3.1303 3.1410 + 3.1545 3.1785 3.1824 3.2161 3.2381 3.2585 3.2924 3.3248 + 3.3323 3.3435 3.3632 3.3792 3.3968 3.4151 3.4471 3.4895 + 3.5031 3.5397 3.5977 3.6067 3.6346 3.6532 3.6870 3.7385 + 3.7744 3.8261 3.8418 3.8800 3.9542 3.9651 3.9778 4.0045 + 4.0732 4.0956 4.1580 4.1822 4.2141 4.2300 4.2949 4.3481 + 4.4287 4.5539 4.5763 4.6234 4.6469 4.6740 4.7371 4.8181 + 4.8481 4.8573 4.9060 4.9347 4.9517 4.9663 5.0833 5.1931 + 5.3482 5.4003 5.4350 5.5010 5.5513 5.5609 5.5780 5.8363 + 5.8739 5.9679 5.9906 6.0054 6.2176 6.3200 6.3897 6.4002 + 6.4378 6.4468 6.4674 6.5358 6.5460 6.7778 6.8443 6.8738 + 6.8863 7.0620 7.1340 7.2179 7.2354 7.3688 8.2047 22.3693 + 22.5004 22.5819 22.6187 43.4961 43.8716 43.8886 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.334183 0.002147 + 2 O -0.315610 0.057903 + 3 H 0.331903 0.000039 + 4 H 0.315020 0.006999 + 5 C -0.437389 0.934792 + 6 C -0.132414 -0.059622 + 7 C -0.268707 0.017128 + 8 C 0.007610 -0.001132 + 9 O -0.475524 0.001929 + 10 H 0.165961 -0.019922 + 11 H 0.167834 -0.021279 + 12 H 0.114934 0.018684 + 13 H 0.126869 0.062666 + 14 H 0.132799 -0.000149 + 15 H 0.094618 -0.000708 + 16 H 0.096108 0.000016 + 17 H 0.101930 0.000478 + 18 H 0.308241 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0447 Y 1.6238 Z 0.1211 + Tot 1.6289 + Quadrupole Moments (Debye-Ang) + XX -47.5856 XY -0.9802 YY -43.7781 + XZ -11.6458 YZ -2.1280 ZZ -42.3405 + Octopole Moments (Debye-Ang^2) + XXX -21.4667 XXY 5.7953 XYY -0.2687 + YYY -5.5104 XXZ 2.0240 XYZ 3.1081 + YYZ 0.5019 XZZ -7.1725 YZZ -2.9297 + ZZZ 3.4743 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1118.3104 XXXY 52.9847 XXYY -225.7887 + XYYY -0.9270 YYYY -318.2640 XXXZ -139.0029 + XXYZ -22.1793 XYYZ -5.6280 YYYZ -5.0997 + XXZZ -187.1218 XYZZ 5.4727 YYZZ -65.2217 + XZZZ -14.8162 YZZZ -10.2088 ZZZZ -122.8713 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0073743 0.0060618 0.0062227 -0.0009746 -0.0009854 0.0004767 + 2 0.0049540 0.0017621 -0.0008006 -0.0017290 -0.0012769 -0.0000268 + 3 0.0005946 0.0049941 -0.0049379 0.0003566 -0.0001224 0.0003890 + 7 8 9 10 11 12 + 1 0.0001507 -0.0001888 -0.0000764 -0.0009898 -0.0008449 0.0000445 + 2 -0.0000114 -0.0000844 0.0003239 -0.0007128 -0.0006555 -0.0004999 + 3 0.0000374 -0.0000931 0.0001452 -0.0002805 0.0001631 -0.0001196 + 13 14 15 16 17 18 + 1 -0.0016186 -0.0000466 -0.0000671 0.0000638 0.0002558 -0.0001095 + 2 -0.0001558 -0.0007950 -0.0002075 -0.0001040 -0.0000084 0.0000278 + 3 -0.0008779 -0.0005028 -0.0000885 0.0000884 0.0001431 0.0001112 + Max gradient component = 7.374E-03 + RMS gradient = 2.030E-03 + Gradient time: CPU 102.19 s wall 6.42 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582439 G.B = -0.008507 + IRC --- bisector search: b = 0.039598 E = -384.582340 G.B = 0.013751 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.531762346580659E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3718690371 -1.1571274557 0.4797499133 + 2 O -2.7260715249 -0.2644596677 -0.5719626156 + 3 H -3.0718339190 -0.9909828061 1.1183211469 + 4 H -2.0971962300 0.4767170903 -0.4137696940 + 5 C -0.8111696904 1.7325783740 0.0427478950 + 6 C 0.2662904959 0.8200406437 0.4935316818 + 7 C 0.8304922979 -0.0905011446 -0.5945880520 + 8 C 2.0466261399 -0.8712735222 -0.1206616847 + 9 O 3.1147330421 -0.0386507837 0.2921905766 + 10 H -0.7999793437 2.1432300359 -0.9608769562 + 11 H -1.4421746899 2.2287322955 0.7704442146 + 12 H -0.0884277188 0.2065894744 1.3280471244 + 13 H 1.0894627813 1.4248980682 0.9010575832 + 14 H 0.0665496209 -0.7991194206 -0.9255089158 + 15 H 1.1058500206 0.5079132722 -1.4713748502 + 16 H 1.7864786087 -1.4715314928 0.7535135193 + 17 H 2.3745578682 -1.5633628444 -0.9049502670 + 18 H 3.4220065251 0.4588658945 -0.4672425758 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.68804767 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6462 shell pairs + There are 35158 function pairs ( 44287 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5823929967 5.26e-05 + 2 -384.5824971268 1.19e-05 + 3 -384.5825026827 8.88e-06 + 4 -384.5825049352 1.54e-06 + 5 -384.5825050763 8.56e-07 + 6 -384.5825050991 3.27e-07 + 7 -384.5825051037 6.53e-08 + 8 -384.5825051041 3.27e-08 + 9 -384.5825051042 1.56e-08 + 10 -384.5825051043 7.26e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 310.15s wall 19.00s + = 0.754869126 + SCF energy in the final basis set = -384.5825051043 + Total energy in the final basis set = -384.5825051043 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3027 -19.2955 -19.2485 -10.3273 -10.3076 -10.2896 -10.2832 -1.2262 + -1.1273 -0.9879 -0.9085 -0.8290 -0.7358 -0.6895 -0.6287 -0.5930 + -0.5865 -0.5576 -0.5494 -0.5339 -0.5136 -0.4968 -0.4689 -0.4492 + -0.4325 -0.4097 -0.3950 -0.3740 -0.3645 -0.3037 + -- Virtual -- + 0.0990 0.1070 0.1201 0.1446 0.1489 0.1590 0.1768 0.1925 + 0.1960 0.2044 0.2079 0.2189 0.2422 0.2570 0.2768 0.2991 + 0.3074 0.3130 0.3314 0.3416 0.3825 0.3841 0.4163 0.4380 + 0.4415 0.4476 0.4636 0.4682 0.4766 0.4838 0.4993 0.5017 + 0.5092 0.5148 0.5263 0.5362 0.5423 0.5570 0.5663 0.5808 + 0.5946 0.6002 0.6170 0.6459 0.6527 0.6681 0.6722 0.6990 + 0.7151 0.7312 0.7536 0.7691 0.7794 0.8417 0.8514 0.8934 + 0.9032 0.9140 0.9301 0.9385 0.9648 0.9747 1.0376 1.0487 + 1.0905 1.0934 1.1593 1.1879 1.2025 1.2109 1.2370 1.2579 + 1.2765 1.2774 1.2865 1.3154 1.3725 1.4129 1.4346 1.4715 + 1.5306 1.5547 1.5624 1.5740 1.6173 1.6382 1.6567 1.6649 + 1.6797 1.6928 1.6990 1.7306 1.7438 1.7724 1.8042 1.8201 + 1.8497 1.8616 1.8668 1.8775 1.9176 1.9305 1.9328 1.9782 + 1.9881 1.9970 2.0289 2.0591 2.0738 2.0971 2.1198 2.1293 + 2.1690 2.1749 2.1947 2.2351 2.2477 2.3141 2.3223 2.3355 + 2.3432 2.3535 2.3738 2.3920 2.4083 2.4288 2.4689 2.4783 + 2.5114 2.5239 2.5352 2.5699 2.5776 2.6141 2.6304 2.6488 + 2.6697 2.6931 2.7030 2.7258 2.7463 2.7513 2.7701 2.7756 + 2.7857 2.8083 2.8207 2.8477 2.8524 2.8905 2.9262 2.9348 + 2.9494 2.9833 3.0073 3.0729 3.0857 3.1167 3.1243 3.1366 + 3.1737 3.1757 3.2054 3.2366 3.2388 3.2788 3.3088 3.3247 + 3.3326 3.3544 3.3701 3.3824 3.4107 3.4453 3.4827 3.4953 + 3.5342 3.5913 3.5965 3.6295 3.6482 3.6743 3.7245 3.7648 + 3.8174 3.8379 3.8689 3.9451 3.9610 3.9761 3.9930 4.0699 + 4.0869 4.1518 4.1753 4.1919 4.2170 4.2863 4.3432 4.4261 + 4.5437 4.5706 4.6211 4.6439 4.6718 4.7359 4.8107 4.8448 + 4.8558 4.9070 4.9381 4.9508 4.9670 5.0767 5.1908 5.3480 + 5.3958 5.4348 5.4920 5.5327 5.5605 5.5658 5.8366 5.8743 + 5.9347 5.9546 6.0055 6.1937 6.2940 6.3890 6.3929 6.4220 + 6.4338 6.4571 6.5290 6.5456 6.7776 6.8333 6.8729 6.8764 + 7.0617 7.1054 7.1893 7.2354 7.3486 8.1619 22.3537 22.4996 + 22.5822 22.6173 43.4871 43.8716 43.8796 + + Beta MOs + -- Occupied -- +-19.3027 -19.2933 -19.2484 -10.3273 -10.2969 -10.2901 -10.2831 -1.2233 + -1.1271 -0.9839 -0.9003 -0.8154 -0.7229 -0.6797 -0.6241 -0.5918 + -0.5803 -0.5538 -0.5446 -0.5279 -0.5107 -0.4894 -0.4611 -0.4453 + -0.4275 -0.4083 -0.3898 -0.3706 -0.3625 + -- Virtual -- + -0.0133 0.0993 0.1074 0.1238 0.1466 0.1493 0.1610 0.1794 + 0.1941 0.1964 0.2044 0.2083 0.2206 0.2436 0.2625 0.2800 + 0.3010 0.3098 0.3132 0.3381 0.3574 0.3841 0.3880 0.4207 + 0.4407 0.4430 0.4541 0.4662 0.4692 0.4776 0.4858 0.5010 + 0.5051 0.5155 0.5199 0.5286 0.5371 0.5463 0.5580 0.5682 + 0.5842 0.5968 0.6020 0.6180 0.6485 0.6542 0.6696 0.6734 + 0.7007 0.7173 0.7328 0.7565 0.7798 0.7845 0.8448 0.8539 + 0.8962 0.9046 0.9166 0.9349 0.9421 0.9716 0.9794 1.0401 + 1.0511 1.0950 1.1012 1.1676 1.1904 1.2064 1.2125 1.2428 + 1.2611 1.2781 1.2804 1.2889 1.3192 1.3752 1.4167 1.4360 + 1.4719 1.5342 1.5588 1.5755 1.6068 1.6243 1.6397 1.6589 + 1.6668 1.6838 1.6958 1.6998 1.7317 1.7459 1.7761 1.8057 + 1.8233 1.8513 1.8653 1.8696 1.8798 1.9220 1.9319 1.9356 + 1.9819 1.9897 1.9994 2.0318 2.0609 2.0752 2.1046 2.1231 + 2.1367 2.1730 2.1793 2.1969 2.2399 2.2511 2.3160 2.3243 + 2.3402 2.3465 2.3553 2.3775 2.4012 2.4115 2.4337 2.4711 + 2.4819 2.5142 2.5275 2.5368 2.5711 2.5818 2.6172 2.6316 + 2.6563 2.6760 2.6963 2.7126 2.7275 2.7484 2.7558 2.7719 + 2.7792 2.7891 2.8128 2.8232 2.8517 2.8589 2.8947 2.9381 + 2.9397 2.9545 2.9877 3.0091 3.0824 3.0910 3.1290 3.1407 + 3.1537 3.1772 3.1810 3.2149 3.2382 3.2578 3.2921 3.3249 + 3.3304 3.3431 3.3630 3.3779 3.3960 3.4150 3.4475 3.4889 + 3.5029 3.5393 3.5979 3.6068 3.6347 3.6532 3.6857 3.7371 + 3.7731 3.8193 3.8416 3.8756 3.9536 3.9646 3.9777 4.0020 + 4.0727 4.0949 4.1578 4.1816 4.1941 4.2276 4.2947 4.3479 + 4.4281 4.5531 4.5763 4.6233 4.6474 4.6740 4.7370 4.8183 + 4.8502 4.8589 4.9083 4.9392 4.9519 4.9684 5.0831 5.1936 + 5.3482 5.3978 5.4349 5.4945 5.5355 5.5608 5.5682 5.8367 + 5.8744 5.9362 5.9565 6.0056 6.1959 6.3006 6.3895 6.3959 + 6.4242 6.4358 6.4599 6.5324 6.5459 6.7778 6.8345 6.8737 + 6.8793 7.0618 7.1080 7.1916 7.2355 7.3515 8.1629 22.3702 + 22.5010 22.5822 22.6178 43.4878 43.8717 43.8811 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336575 0.001628 + 2 O -0.317483 0.059129 + 3 H 0.333502 0.000045 + 4 H 0.316438 0.007010 + 5 C -0.437078 0.933432 + 6 C -0.132752 -0.059690 + 7 C -0.268546 0.017143 + 8 C 0.007753 -0.001140 + 9 O -0.475462 0.001947 + 10 H 0.166256 -0.019878 + 11 H 0.168056 -0.021234 + 12 H 0.115218 0.018742 + 13 H 0.126940 0.063194 + 14 H 0.132872 -0.000146 + 15 H 0.094581 -0.000710 + 16 H 0.096114 0.000015 + 17 H 0.101882 0.000481 + 18 H 0.308284 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0531 Y 1.6368 Z 0.1241 + Tot 1.6424 + Quadrupole Moments (Debye-Ang) + XX -47.6051 XY -1.0037 YY -43.7932 + XZ -11.6563 YZ -2.1356 ZZ -42.3513 + Octopole Moments (Debye-Ang^2) + XXX -21.2965 XXY 5.8805 XYY -0.2120 + YYY -5.3676 XXZ 2.0992 XYZ 3.1304 + YYZ 0.5176 XZZ -7.1508 YZZ -2.8934 + ZZZ 3.5338 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.1834 XXXY 52.6761 XXYY -226.1310 + XYYY -1.3063 YYYY -318.9119 XXXZ -139.4280 + XXYZ -22.2410 XYYZ -5.7020 YYYZ -5.0207 + XXZZ -187.2287 XYZZ 5.3813 YYZZ -65.3879 + XZZZ -15.0604 YZZZ -10.1518 ZZZZ -123.2281 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003518 0.0005449 0.0007330 0.0021193 -0.0008665 -0.0006075 + 2 -0.0008272 0.0024762 0.0008485 0.0014766 -0.0007410 -0.0004457 + 3 0.0009591 -0.0011575 -0.0003823 0.0015273 -0.0000910 -0.0003097 + 7 8 9 10 11 12 + 1 -0.0000779 0.0000604 -0.0002153 -0.0009962 -0.0006859 0.0000711 + 2 -0.0003595 -0.0000370 0.0001926 -0.0008780 -0.0008212 -0.0005709 + 3 -0.0002100 0.0000727 0.0000983 -0.0000034 -0.0000279 0.0000307 + 13 14 15 16 17 18 + 1 -0.0007679 0.0002122 -0.0000780 0.0000576 0.0002380 -0.0000929 + 2 0.0003611 -0.0004561 -0.0002062 -0.0000677 0.0000051 0.0000506 + 3 -0.0004306 -0.0003124 -0.0000169 0.0000308 0.0001284 0.0000943 + Max gradient component = 2.476E-03 + RMS gradient = 7.046E-04 + Gradient time: CPU 101.86 s wall 6.40 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 11 E= -384.582505 |G|= 0.005178 S_lin= 0.7762 S_tot= 0.8829 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3772622761 -1.1444449144 0.4650451803 + 2 O -2.7344251038 -0.3024221763 -0.5542161625 + 3 H -3.0830714290 -1.0039908741 1.1241819855 + 4 H -2.1296866247 0.4540799713 -0.4371849611 + 5 C -0.7978857739 1.7439390362 0.0441424235 + 6 C 0.2756043029 0.8268739694 0.4982794362 + 7 C 0.8316862421 -0.0849895331 -0.5913680218 + 8 C 2.0456995849 -0.8707062528 -0.1217768428 + 9 O 3.1180331220 -0.0416039578 0.2906831927 + 10 H -0.7847064963 2.1566909288 -0.9608254806 + 11 H -1.4316586597 2.2413220747 0.7708727092 + 12 H -0.0895170549 0.2153416092 1.3275764197 + 13 H 1.1012362512 1.4193620592 0.9076592940 + 14 H 0.0632968975 -0.7921262216 -0.9207198428 + 15 H 1.1070463464 0.5110751776 -1.4711155305 + 16 H 1.7855961618 -1.4704942916 0.7530411903 + 17 H 2.3709090211 -1.5634404669 -0.9069186128 + 18 H 3.4234307352 0.4580898727 -0.4686883327 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.23202111 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6454 shell pairs + There are 35094 function pairs ( 44208 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5789590076 2.24e-04 + 2 -384.5809419018 4.58e-05 + 3 -384.5810045299 4.73e-05 + 4 -384.5810626040 7.71e-06 + 5 -384.5810653123 2.78e-06 + 6 -384.5810656808 8.51e-07 + 7 -384.5810657408 3.32e-07 + 8 -384.5810657531 1.45e-07 + 9 -384.5810657551 6.40e-08 + 10 -384.5810657556 3.48e-08 + 11 -384.5810657557 1.23e-08 + 12 -384.5810657557 4.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 378.31s wall 24.00s + = 0.754810224 + SCF energy in the final basis set = -384.5810657557 + Total energy in the final basis set = -384.5810657557 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3017 -19.2922 -19.2483 -10.3270 -10.3067 -10.2883 -10.2831 -1.2503 + -1.1266 -0.9783 -0.9078 -0.8278 -0.7347 -0.6889 -0.6423 -0.5925 + -0.5900 -0.5592 -0.5487 -0.5331 -0.5211 -0.4966 -0.4682 -0.4483 + -0.4319 -0.4093 -0.3894 -0.3663 -0.3640 -0.3021 + -- Virtual -- + 0.1020 0.1096 0.1260 0.1488 0.1520 0.1670 0.1806 0.1932 + 0.1967 0.2054 0.2080 0.2195 0.2430 0.2581 0.2772 0.2998 + 0.3076 0.3137 0.3325 0.3426 0.3827 0.3841 0.4155 0.4383 + 0.4414 0.4476 0.4632 0.4657 0.4759 0.4846 0.4999 0.5021 + 0.5094 0.5138 0.5263 0.5364 0.5418 0.5556 0.5656 0.5804 + 0.5962 0.6007 0.6160 0.6476 0.6527 0.6665 0.6724 0.6997 + 0.7184 0.7299 0.7530 0.7688 0.7784 0.8410 0.8522 0.8945 + 0.9041 0.9110 0.9254 0.9387 0.9660 0.9732 1.0374 1.0484 + 1.0885 1.0917 1.1607 1.1913 1.1983 1.2111 1.2349 1.2604 + 1.2766 1.2783 1.2930 1.3229 1.3727 1.4091 1.4378 1.4713 + 1.5307 1.5545 1.5608 1.5718 1.6192 1.6388 1.6557 1.6647 + 1.6802 1.6934 1.6985 1.7338 1.7441 1.7672 1.8056 1.8214 + 1.8520 1.8645 1.8836 1.8995 1.9223 1.9333 1.9378 1.9785 + 1.9882 1.9963 2.0285 2.0579 2.0728 2.0991 2.1214 2.1287 + 2.1641 2.1753 2.1938 2.2380 2.2530 2.3182 2.3248 2.3358 + 2.3428 2.3621 2.3742 2.3917 2.4116 2.4333 2.4697 2.4780 + 2.5086 2.5236 2.5367 2.5691 2.5772 2.6155 2.6293 2.6469 + 2.6674 2.6885 2.6996 2.7209 2.7473 2.7676 2.7707 2.7776 + 2.7848 2.8047 2.8207 2.8543 2.8589 2.9051 2.9288 2.9449 + 2.9514 2.9860 3.0169 3.0735 3.0867 3.1150 3.1254 3.1340 + 3.1738 3.1764 3.2037 3.2336 3.2370 3.2737 3.3030 3.3228 + 3.3308 3.3537 3.3666 3.3823 3.4107 3.4450 3.4822 3.4948 + 3.5342 3.5913 3.5946 3.6279 3.6484 3.6712 3.7217 3.7641 + 3.8061 3.8393 3.8664 3.9464 3.9620 3.9765 3.9868 4.0701 + 4.0845 4.1506 4.1755 4.2152 4.2818 4.2921 4.3425 4.4265 + 4.5409 4.5706 4.6216 4.6408 4.6735 4.7364 4.8074 4.8354 + 4.8495 4.8981 4.9076 4.9510 4.9698 5.0714 5.1604 5.3480 + 5.3911 5.4346 5.4931 5.5604 5.5923 5.6050 5.8354 5.8729 + 6.0044 6.0319 6.0841 6.1954 6.3062 6.3882 6.3971 6.4700 + 6.4789 6.4906 6.5383 6.5455 6.7778 6.8560 6.8733 6.9067 + 7.0623 7.2089 7.2349 7.2559 7.4116 8.3638 22.3420 22.4976 + 22.5808 22.6204 43.5244 43.8721 43.9108 + + Beta MOs + -- Occupied -- +-19.3017 -19.2902 -19.2482 -10.3270 -10.2960 -10.2888 -10.2829 -1.2478 + -1.1264 -0.9748 -0.8998 -0.8143 -0.7217 -0.6791 -0.6381 -0.5912 + -0.5850 -0.5554 -0.5440 -0.5273 -0.5184 -0.4891 -0.4603 -0.4444 + -0.4269 -0.4080 -0.3842 -0.3628 -0.3621 + -- Virtual -- + -0.0115 0.1021 0.1098 0.1299 0.1490 0.1526 0.1700 0.1848 + 0.1946 0.1977 0.2056 0.2083 0.2208 0.2441 0.2628 0.2802 + 0.3016 0.3100 0.3137 0.3389 0.3593 0.3842 0.3879 0.4199 + 0.4409 0.4432 0.4534 0.4651 0.4664 0.4769 0.4865 0.5014 + 0.5055 0.5145 0.5199 0.5292 0.5373 0.5455 0.5569 0.5674 + 0.5836 0.5982 0.6026 0.6170 0.6503 0.6541 0.6681 0.6734 + 0.7013 0.7210 0.7315 0.7559 0.7790 0.7832 0.8439 0.8552 + 0.8971 0.9058 0.9135 0.9306 0.9421 0.9729 0.9780 1.0400 + 1.0509 1.0928 1.0989 1.1690 1.1938 1.2026 1.2125 1.2405 + 1.2632 1.2782 1.2806 1.2966 1.3263 1.3754 1.4133 1.4393 + 1.4716 1.5342 1.5587 1.5760 1.6017 1.6258 1.6404 1.6577 + 1.6668 1.6842 1.6960 1.6999 1.7352 1.7460 1.7715 1.8069 + 1.8247 1.8537 1.8697 1.8861 1.9015 1.9249 1.9352 1.9402 + 1.9822 1.9900 1.9985 2.0314 2.0595 2.0742 2.1064 2.1241 + 2.1353 2.1722 2.1772 2.1964 2.2421 2.2570 2.3193 2.3267 + 2.3403 2.3467 2.3641 2.3797 2.3984 2.4149 2.4385 2.4720 + 2.4812 2.5113 2.5269 2.5384 2.5704 2.5812 2.6188 2.6305 + 2.6542 2.6736 2.6928 2.7091 2.7218 2.7485 2.7710 2.7733 + 2.7811 2.7881 2.8101 2.8231 2.8589 2.8646 2.9086 2.9364 + 2.9516 2.9571 2.9916 3.0190 3.0830 3.0920 3.1310 3.1387 + 3.1508 3.1786 3.1808 3.2127 3.2381 3.2544 3.2902 3.3184 + 3.3267 3.3408 3.3620 3.3747 3.3950 3.4150 3.4472 3.4890 + 3.5023 3.5391 3.5986 3.6045 3.6339 3.6535 3.6837 3.7340 + 3.7713 3.8083 3.8431 3.8722 3.9544 3.9655 3.9784 3.9951 + 4.0726 4.0924 4.1562 4.1815 4.2268 4.2857 4.2977 4.3471 + 4.4286 4.5506 4.5762 4.6236 4.6444 4.6757 4.7375 4.8150 + 4.8367 4.8567 4.8992 4.9088 4.9521 4.9709 5.0773 5.1634 + 5.3482 5.3929 5.4348 5.4959 5.5605 5.5943 5.6072 5.8356 + 5.8731 6.0045 6.0334 6.0858 6.1967 6.3123 6.3885 6.4001 + 6.4715 6.4805 6.4934 6.5412 6.5460 6.7780 6.8570 6.8736 + 6.9097 7.0625 7.2106 7.2350 7.2581 7.4140 8.3648 22.3590 + 22.4988 22.5808 22.6207 43.5251 43.8722 43.9121 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.330816 0.003318 + 2 O -0.312590 0.049522 + 3 H 0.331830 0.000017 + 4 H 0.311509 0.006921 + 5 C -0.438700 0.944913 + 6 C -0.129571 -0.061654 + 7 C -0.269180 0.017505 + 8 C 0.008011 -0.001013 + 9 O -0.475689 0.001968 + 10 H 0.165116 -0.020501 + 11 H 0.166605 -0.021845 + 12 H 0.114509 0.018920 + 13 H 0.126913 0.062307 + 14 H 0.131688 -0.000220 + 15 H 0.094554 -0.000692 + 16 H 0.095837 0.000010 + 17 H 0.101780 0.000499 + 18 H 0.308196 0.000025 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.0341 Y 1.5867 Z 0.1028 + Tot 1.5904 + Quadrupole Moments (Debye-Ang) + XX -47.3946 XY -0.9013 YY -43.8640 + XZ -11.6246 YZ -2.1790 ZZ -42.3313 + Octopole Moments (Debye-Ang^2) + XXX -22.7373 XXY 5.8080 XYY -0.4527 + YYY -5.7628 XXZ 2.1590 XYZ 3.3247 + YYZ 0.5197 XZZ -7.2685 YZZ -2.9156 + ZZZ 3.3615 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.9855 XXXY 51.7104 XXYY -226.2853 + XYYY -2.4848 YYYY -321.3767 XXXZ -140.0524 + XXYZ -23.1163 XYYZ -5.8642 YYYZ -5.7696 + XXZZ -187.3846 XYZZ 4.8637 YYZZ -65.6134 + XZZZ -14.8484 YZZZ -10.8438 ZZZZ -122.4173 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008846 0.0129399 -0.0093047 -0.0020610 0.0000183 0.0022953 + 2 0.0200665 -0.0167590 0.0029571 -0.0033849 -0.0016103 0.0001235 + 3 -0.0357202 0.0285871 0.0077012 -0.0000948 0.0003550 0.0018257 + 7 8 9 10 11 12 + 1 0.0000526 -0.0005695 0.0000141 -0.0009884 -0.0011104 0.0000886 + 2 0.0006469 0.0000333 0.0002346 -0.0000436 -0.0001292 0.0001949 + 3 0.0010628 -0.0003588 0.0007125 -0.0011909 0.0006733 -0.0008880 + 13 14 15 16 17 18 + 1 -0.0022982 -0.0004940 0.0001163 0.0000278 0.0003452 0.0000435 + 2 -0.0012462 -0.0011150 -0.0000401 -0.0000970 -0.0001251 0.0002937 + 3 -0.0013182 -0.0006497 -0.0006632 0.0001893 0.0000565 -0.0002794 + Max gradient component = 3.572E-02 + RMS gradient = 7.632E-03 + Gradient time: CPU 101.86 s wall 6.41 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.582505 |G| = 0.005178 G.D1 = -0.005178 + IRC --- Point 2 E = -384.581066 |G| = 0.056084 G.D1 = 0.025457 + IRC --- Angle(G1/G2) = 116.99 Deg. Curvature = 0.2042 + IRC --- Minimum along SD direction = 0.025351 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3727805474 -1.1549839816 0.4772646689 + 2 O -2.7274833618 -0.2708757046 -0.5689632906 + 3 H -3.0737331686 -0.9931812974 1.1193116862 + 4 H -2.1026874259 0.4728911948 -0.4177271042 + 5 C -0.8089245780 1.7344984375 0.0429835840 + 6 C 0.2678646208 0.8211955429 0.4943340990 + 7 C 0.8306940862 -0.0895696281 -0.5940438352 + 8 C 2.0464695430 -0.8711776481 -0.1208501574 + 9 O 3.1152907880 -0.0391498992 0.2919358139 + 10 H -0.7973980824 2.1455050590 -0.9608682563 + 11 H -1.4403973775 2.2308600919 0.7705166344 + 12 H -0.0886118273 0.2080686712 1.3279675707 + 13 H 1.0914526134 1.4239624283 0.9021733372 + 14 H 0.0659998787 -0.7979375012 -0.9246995154 + 15 H 1.1060522114 0.5084476652 -1.4713310226 + 16 H 1.7863294665 -1.4713561956 0.7534336911 + 17 H 2.3739411772 -1.5633759634 -0.9052829368 + 18 H 3.4222472306 0.4587347392 -0.4674869229 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.77604316 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5811042508 1.89e-04 + 2 -384.5824879526 3.88e-05 + 3 -384.5825277749 4.22e-05 + 4 -384.5825743571 6.83e-06 + 5 -384.5825764435 2.77e-06 + 6 -384.5825767811 7.05e-07 + 7 -384.5825768287 2.89e-07 + 8 -384.5825768386 1.31e-07 + 9 -384.5825768406 6.46e-08 + 10 -384.5825768412 3.64e-08 + 11 -384.5825768413 1.39e-08 + 12 -384.5825768414 4.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.80s wall 24.00s + = 0.754859447 + SCF energy in the final basis set = -384.5825768414 + Total energy in the final basis set = -384.5825768414 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3025 -19.2950 -19.2485 -10.3272 -10.3074 -10.2894 -10.2832 -1.2300 + -1.1271 -0.9864 -0.9084 -0.8288 -0.7356 -0.6894 -0.6310 -0.5929 + -0.5870 -0.5579 -0.5492 -0.5337 -0.5148 -0.4968 -0.4688 -0.4491 + -0.4324 -0.4096 -0.3941 -0.3728 -0.3644 -0.3035 + -- Virtual -- + 0.1001 0.1077 0.1213 0.1461 0.1491 0.1595 0.1772 0.1926 + 0.1960 0.2045 0.2079 0.2189 0.2423 0.2571 0.2768 0.2993 + 0.3074 0.3131 0.3316 0.3417 0.3826 0.3841 0.4162 0.4381 + 0.4415 0.4475 0.4635 0.4679 0.4765 0.4840 0.4994 0.5018 + 0.5092 0.5146 0.5263 0.5362 0.5422 0.5567 0.5662 0.5808 + 0.5949 0.6003 0.6168 0.6462 0.6527 0.6679 0.6722 0.6991 + 0.7157 0.7310 0.7535 0.7690 0.7792 0.8416 0.8514 0.8936 + 0.9034 0.9136 0.9292 0.9384 0.9650 0.9745 1.0375 1.0486 + 1.0901 1.0931 1.1596 1.1885 1.2019 1.2109 1.2366 1.2583 + 1.2769 1.2773 1.2876 1.3163 1.3725 1.4123 1.4350 1.4715 + 1.5306 1.5547 1.5621 1.5734 1.6176 1.6383 1.6565 1.6649 + 1.6798 1.6929 1.6989 1.7313 1.7439 1.7716 1.8045 1.8204 + 1.8502 1.8627 1.8726 1.8788 1.9182 1.9310 1.9331 1.9782 + 1.9881 1.9969 2.0288 2.0589 2.0736 2.0974 2.1204 2.1290 + 2.1684 2.1748 2.1943 2.2357 2.2485 2.3149 2.3228 2.3356 + 2.3434 2.3547 2.3742 2.3914 2.4087 2.4296 2.4690 2.4781 + 2.5109 2.5237 2.5354 2.5698 2.5775 2.6145 2.6303 2.6487 + 2.6693 2.6924 2.7025 2.7250 2.7467 2.7536 2.7701 2.7760 + 2.7856 2.8076 2.8206 2.8497 2.8528 2.8927 2.9266 2.9355 + 2.9497 2.9837 3.0087 3.0731 3.0859 3.1165 3.1244 3.1362 + 3.1739 3.1757 3.2052 3.2367 3.2380 3.2779 3.3077 3.3243 + 3.3322 3.3542 3.3694 3.3824 3.4107 3.4453 3.4826 3.4952 + 3.5342 3.5913 3.5962 3.6293 3.6482 3.6738 3.7239 3.7646 + 3.8155 3.8381 3.8683 3.9453 3.9612 3.9762 3.9919 4.0700 + 4.0865 4.1516 4.1753 4.2049 4.2202 4.2865 4.3431 4.4261 + 4.5432 4.5706 4.6212 4.6434 4.6721 4.7360 4.8102 4.8442 + 4.8531 4.9049 4.9339 4.9508 4.9651 5.0758 5.1853 5.3480 + 5.3962 5.4347 5.4921 5.5411 5.5607 5.5720 5.8364 5.8740 + 5.9538 5.9764 6.0054 6.1920 6.2953 6.3890 6.3941 6.4309 + 6.4408 6.4630 6.5305 6.5456 6.7776 6.8379 6.8734 6.8809 + 7.0618 7.1226 7.2005 7.2353 7.3591 8.1946 22.3518 22.4992 + 22.5820 22.6178 43.4929 43.8717 43.8859 + + Beta MOs + -- Occupied -- +-19.3025 -19.2928 -19.2484 -10.3272 -10.2968 -10.2899 -10.2830 -1.2272 + -1.1269 -0.9824 -0.9002 -0.8152 -0.7227 -0.6796 -0.6264 -0.5917 + -0.5810 -0.5541 -0.5445 -0.5278 -0.5120 -0.4894 -0.4609 -0.4451 + -0.4274 -0.4083 -0.3890 -0.3693 -0.3625 + -- Virtual -- + -0.0129 0.1003 0.1080 0.1250 0.1476 0.1496 0.1618 0.1799 + 0.1941 0.1965 0.2046 0.2082 0.2206 0.2437 0.2625 0.2799 + 0.3011 0.3098 0.3133 0.3382 0.3577 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4661 0.4687 0.4774 0.4859 0.5010 + 0.5052 0.5154 0.5199 0.5287 0.5371 0.5462 0.5578 0.5680 + 0.5841 0.5970 0.6021 0.6178 0.6488 0.6542 0.6694 0.6734 + 0.7008 0.7179 0.7326 0.7564 0.7797 0.7843 0.8447 0.8541 + 0.8964 0.9048 0.9162 0.9341 0.9419 0.9719 0.9791 1.0400 + 1.0511 1.0946 1.1009 1.1678 1.1909 1.2058 1.2124 1.2425 + 1.2614 1.2782 1.2804 1.2903 1.3200 1.3753 1.4163 1.4363 + 1.4718 1.5342 1.5588 1.5755 1.6058 1.6245 1.6398 1.6587 + 1.6668 1.6839 1.6958 1.6998 1.7324 1.7459 1.7754 1.8059 + 1.8236 1.8518 1.8678 1.8738 1.8813 1.9224 1.9324 1.9359 + 1.9819 1.9898 1.9992 2.0316 2.0607 2.0750 2.1049 2.1235 + 2.1363 2.1731 2.1787 2.1966 2.2403 2.2521 2.3167 2.3248 + 2.3402 2.3468 2.3565 2.3781 2.4003 2.4119 2.4345 2.4712 + 2.4817 2.5137 2.5273 2.5370 2.5710 2.5817 2.6177 2.6315 + 2.6561 2.6756 2.6958 2.7123 2.7264 2.7485 2.7584 2.7719 + 2.7795 2.7890 2.8123 2.8231 2.8537 2.8590 2.8968 2.9377 + 2.9410 2.9548 2.9883 3.0105 3.0825 3.0912 3.1294 3.1404 + 3.1532 3.1775 3.1809 3.2146 3.2382 3.2572 3.2918 3.3241 + 3.3295 3.3426 3.3627 3.3773 3.3957 3.4150 3.4474 3.4889 + 3.5027 3.5392 3.5980 3.6064 3.6346 3.6532 3.6855 3.7365 + 3.7727 3.8174 3.8418 3.8748 3.9537 3.9648 3.9778 4.0008 + 4.0727 4.0945 4.1575 4.1817 4.2087 4.2292 4.2949 4.3478 + 4.4282 4.5526 4.5763 4.6234 4.6469 4.6743 4.7371 4.8179 + 4.8483 4.8575 4.9061 4.9351 4.9519 4.9664 5.0821 5.1882 + 5.3482 5.3982 5.4349 5.4947 5.5437 5.5609 5.5744 5.8365 + 5.8742 5.9553 5.9782 6.0055 6.1940 6.3019 6.3894 6.3971 + 6.4329 6.4428 6.4656 6.5339 6.5459 6.7778 6.8391 6.8738 + 6.8841 7.0620 7.1251 7.2027 7.2354 7.3619 8.1956 22.3683 + 22.5006 22.5820 22.6183 43.4936 43.8718 43.8874 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.335610 0.001940 + 2 O -0.316721 0.057299 + 3 H 0.333330 0.000042 + 4 H 0.315601 0.007042 + 5 C -0.437318 0.935568 + 6 C -0.132512 -0.060293 + 7 C -0.268527 0.017317 + 8 C 0.007794 -0.001121 + 9 O -0.475501 0.001951 + 10 H 0.166088 -0.019967 + 11 H 0.167822 -0.021335 + 12 H 0.115184 0.018861 + 13 H 0.126925 0.063041 + 14 H 0.132669 -0.000166 + 15 H 0.094577 -0.000708 + 16 H 0.096064 0.000015 + 17 H 0.101864 0.000484 + 18 H 0.308269 0.000031 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0381 Y 1.6279 Z 0.1212 + Tot 1.6329 + Quadrupole Moments (Debye-Ang) + XX -47.5689 XY -0.9851 YY -43.8054 + XZ -11.6533 YZ -2.1438 ZZ -42.3473 + Octopole Moments (Debye-Ang^2) + XXX -21.5425 XXY 5.8643 XYY -0.2531 + YYY -5.4352 XXZ 2.1169 XYZ 3.1656 + YYZ 0.5189 XZZ -7.1732 YZZ -2.8984 + ZZZ 3.5073 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.3084 XXXY 52.5290 XXYY -226.1523 + XYYY -1.5033 YYYY -319.3247 XXXZ -139.5583 + XXYZ -22.3955 XYYZ -5.7316 YYYZ -5.1505 + XXZZ -187.2455 XYZZ 5.2986 YYZZ -65.4227 + XZZZ -15.0325 YZZZ -10.2726 ZZZZ -123.0844 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007211 0.0024749 -0.0010015 0.0013155 -0.0007140 -0.0001031 + 2 0.0022413 -0.0003410 0.0012547 0.0006211 -0.0008885 -0.0003434 + 3 -0.0046684 0.0032994 0.0010317 0.0011967 -0.0000135 0.0000579 + 7 8 9 10 11 12 + 1 -0.0000562 -0.0000463 -0.0001773 -0.0009940 -0.0007556 0.0000754 + 2 -0.0001880 -0.0000249 0.0001998 -0.0007354 -0.0007016 -0.0004368 + 3 0.0000054 0.0000002 0.0002012 -0.0002042 0.0000918 -0.0001280 + 13 14 15 16 17 18 + 1 -0.0010253 0.0000929 -0.0000452 0.0000525 0.0002560 -0.0000697 + 2 0.0000872 -0.0005686 -0.0001781 -0.0000726 -0.0000165 0.0000914 + 3 -0.0005806 -0.0003692 -0.0001260 0.0000576 0.0001164 0.0000315 + Max gradient component = 4.668E-03 + RMS gradient = 1.037E-03 + Gradient time: CPU 102.07 s wall 6.42 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.025351 + IRC --- Point 1 E = -384.582505 |G| = 0.005178 G.D1 = -0.005178 + IRC --- Point 2 E = -384.582577 |G| = 0.007623 G.D1 = -0.000445 + IRC --- Angle(G1/G2) = 86.66 Deg. Curvature = 0.1867 + IRC --- Minimum along SD direction = 0.027733 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.034791 + IRC --- chosen bisector length : B_len = 0.017396 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3729592687 -1.1580278828 0.4826150141 + 2 O -2.7289551518 -0.2673676356 -0.5733661125 + 3 H -3.0719023133 -0.9931860613 1.1179086117 + 4 H -2.1010993888 0.4742576604 -0.4168013586 + 5 C -0.8094188484 1.7343202248 0.0428776022 + 6 C 0.2671683084 0.8209202416 0.4938819650 + 7 C 0.8306426498 -0.0898699962 -0.5943207316 + 8 C 2.0465885614 -0.8712036885 -0.1207561184 + 9 O 3.1151679369 -0.0390761111 0.2918861400 + 10 H -0.7978140474 2.1450146381 -0.9606929433 + 11 H -1.4406211574 2.2304135281 0.7703996563 + 12 H -0.0885861254 0.2077134335 1.3281200175 + 13 H 1.0913598745 1.4243534995 0.9021263215 + 14 H 0.0661930054 -0.7980281031 -0.9247793107 + 15 H 1.1059909244 0.5083372040 -1.4712421054 + 16 H 1.7863578310 -1.4713799593 0.7534229473 + 17 H 2.3740242843 -1.5633548800 -0.9052190528 + 18 H 3.4221881720 0.4587198988 -0.4673924988 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.56561200 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5824832159 4.41e-05 + 2 -384.5825548111 1.05e-05 + 3 -384.5825558948 1.24e-05 + 4 -384.5825598441 1.47e-06 + 5 -384.5825599488 4.58e-07 + 6 -384.5825599591 1.58e-07 + 7 -384.5825599607 5.02e-08 + 8 -384.5825599610 2.43e-08 + 9 -384.5825599611 1.15e-08 + 10 -384.5825599611 6.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 306.55s wall 19.00s + = 0.754856578 + SCF energy in the final basis set = -384.5825599611 + Total energy in the final basis set = -384.5825599611 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3026 -19.2959 -19.2485 -10.3273 -10.3075 -10.2896 -10.2832 -1.2257 + -1.1273 -0.9891 -0.9084 -0.8289 -0.7357 -0.6895 -0.6286 -0.5930 + -0.5865 -0.5576 -0.5493 -0.5339 -0.5134 -0.4967 -0.4689 -0.4492 + -0.4325 -0.4097 -0.3955 -0.3744 -0.3645 -0.3038 + -- Virtual -- + 0.0987 0.1068 0.1199 0.1442 0.1489 0.1591 0.1768 0.1925 + 0.1960 0.2045 0.2079 0.2188 0.2421 0.2567 0.2766 0.2991 + 0.3073 0.3130 0.3315 0.3416 0.3825 0.3840 0.4162 0.4380 + 0.4415 0.4475 0.4634 0.4686 0.4769 0.4839 0.4994 0.5017 + 0.5092 0.5151 0.5263 0.5362 0.5425 0.5571 0.5663 0.5809 + 0.5947 0.6002 0.6170 0.6461 0.6527 0.6681 0.6722 0.6990 + 0.7151 0.7307 0.7531 0.7690 0.7792 0.8416 0.8511 0.8934 + 0.9033 0.9138 0.9297 0.9384 0.9648 0.9746 1.0375 1.0486 + 1.0902 1.0932 1.1595 1.1878 1.2022 1.2109 1.2367 1.2575 + 1.2764 1.2774 1.2862 1.3153 1.3725 1.4129 1.4341 1.4715 + 1.5306 1.5546 1.5618 1.5733 1.6174 1.6383 1.6566 1.6649 + 1.6797 1.6928 1.6983 1.7301 1.7436 1.7716 1.8041 1.8200 + 1.8499 1.8611 1.8658 1.8774 1.9167 1.9305 1.9327 1.9779 + 1.9879 1.9968 2.0287 2.0590 2.0737 2.0969 2.1199 2.1290 + 2.1687 2.1752 2.1947 2.2344 2.2482 2.3142 2.3223 2.3352 + 2.3427 2.3530 2.3725 2.3911 2.4083 2.4281 2.4688 2.4777 + 2.5107 2.5233 2.5351 2.5697 2.5776 2.6135 2.6303 2.6495 + 2.6696 2.6930 2.7026 2.7270 2.7458 2.7508 2.7705 2.7757 + 2.7854 2.8076 2.8207 2.8468 2.8524 2.8902 2.9254 2.9346 + 2.9495 2.9832 3.0068 3.0727 3.0857 3.1161 3.1240 3.1361 + 3.1731 3.1751 3.2050 3.2366 3.2378 3.2779 3.3077 3.3243 + 3.3323 3.3542 3.3692 3.3824 3.4107 3.4454 3.4824 3.4952 + 3.5340 3.5914 3.5962 3.6294 3.6481 3.6736 3.7238 3.7645 + 3.8197 3.8379 3.8687 3.9450 3.9609 3.9762 3.9917 4.0699 + 4.0863 4.1516 4.1751 4.1883 4.2169 4.2863 4.3431 4.4258 + 4.5431 4.5707 4.6211 4.6437 4.6719 4.7359 4.8104 4.8451 + 4.8563 4.9077 4.9386 4.9508 4.9681 5.0764 5.1923 5.3480 + 5.3957 5.4347 5.4933 5.5309 5.5603 5.5641 5.8366 5.8742 + 5.9310 5.9495 6.0056 6.1984 6.2942 6.3892 6.3930 6.4197 + 6.4319 6.4555 6.5285 6.5456 6.7776 6.8324 6.8727 6.8758 + 7.0617 7.1016 7.1881 7.2355 7.3468 8.1530 22.3528 22.4995 + 22.5821 22.6171 43.4837 43.8715 43.8764 + + Beta MOs + -- Occupied -- +-19.3026 -19.2937 -19.2484 -10.3273 -10.2969 -10.2901 -10.2830 -1.2229 + -1.1271 -0.9851 -0.9002 -0.8153 -0.7229 -0.6796 -0.6241 -0.5918 + -0.5803 -0.5539 -0.5445 -0.5279 -0.5106 -0.4894 -0.4611 -0.4452 + -0.4274 -0.4083 -0.3905 -0.3710 -0.3625 + -- Virtual -- + -0.0132 0.0991 0.1073 0.1235 0.1462 0.1492 0.1610 0.1794 + 0.1941 0.1964 0.2045 0.2083 0.2206 0.2435 0.2623 0.2797 + 0.3010 0.3097 0.3133 0.3381 0.3574 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4660 0.4695 0.4778 0.4859 0.5010 + 0.5052 0.5158 0.5200 0.5288 0.5371 0.5465 0.5581 0.5682 + 0.5842 0.5969 0.6020 0.6180 0.6486 0.6542 0.6696 0.6734 + 0.7007 0.7174 0.7323 0.7560 0.7797 0.7843 0.8447 0.8536 + 0.8962 0.9047 0.9163 0.9346 0.9419 0.9717 0.9793 1.0400 + 1.0511 1.0947 1.1009 1.1677 1.1903 1.2061 1.2125 1.2424 + 1.2608 1.2782 1.2803 1.2886 1.3190 1.3753 1.4168 1.4355 + 1.4718 1.5343 1.5587 1.5755 1.6055 1.6243 1.6397 1.6588 + 1.6668 1.6839 1.6957 1.6992 1.7311 1.7458 1.7754 1.8056 + 1.8231 1.8515 1.8641 1.8692 1.8797 1.9211 1.9318 1.9355 + 1.9816 1.9896 1.9991 2.0315 2.0608 2.0751 2.1044 2.1232 + 2.1365 2.1727 2.1795 2.1969 2.2395 2.2513 2.3160 2.3243 + 2.3401 2.3459 2.3547 2.3763 2.4003 2.4114 2.4331 2.4710 + 2.4813 2.5135 2.5269 2.5367 2.5709 2.5818 2.6166 2.6315 + 2.6572 2.6757 2.6965 2.7119 2.7290 2.7483 2.7544 2.7722 + 2.7793 2.7888 2.8123 2.8231 2.8512 2.8582 2.8943 2.9373 + 2.9394 2.9546 2.9876 3.0085 3.0823 3.0909 3.1287 3.1404 + 3.1531 3.1764 3.1805 3.2143 3.2381 3.2572 3.2918 3.3244 + 3.3294 3.3426 3.3628 3.3772 3.3957 3.4150 3.4475 3.4887 + 3.5027 3.5390 3.5980 3.6064 3.6347 3.6532 3.6852 3.7365 + 3.7728 3.8215 3.8417 3.8751 3.9534 3.9646 3.9778 4.0007 + 4.0726 4.0944 4.1575 4.1812 4.1905 4.2277 4.2947 4.3478 + 4.4279 4.5525 4.5764 4.6233 4.6472 4.6742 4.7370 4.8180 + 4.8507 4.8593 4.9090 4.9397 4.9519 4.9694 5.0829 5.1951 + 5.3482 5.3978 5.4349 5.4957 5.5336 5.5607 5.5663 5.8368 + 5.8744 5.9325 5.9512 6.0056 6.2008 6.3004 6.3897 6.3959 + 6.4218 6.4338 6.4582 6.5318 6.5459 6.7778 6.8337 6.8735 + 6.8783 7.0619 7.1042 7.1904 7.2356 7.3495 8.1540 22.3693 + 22.5009 22.5820 22.6176 43.4844 43.8717 43.8778 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336519 0.001458 + 2 O -0.317386 0.057909 + 3 H 0.333256 0.000051 + 4 H 0.316557 0.007267 + 5 C -0.437141 0.934717 + 6 C -0.132791 -0.060076 + 7 C -0.268415 0.017256 + 8 C 0.007816 -0.001129 + 9 O -0.475460 0.001956 + 10 H 0.166245 -0.019908 + 11 H 0.167998 -0.021280 + 12 H 0.115322 0.018833 + 13 H 0.126964 0.063282 + 14 H 0.132750 -0.000158 + 15 H 0.094572 -0.000709 + 16 H 0.096104 0.000014 + 17 H 0.101851 0.000484 + 18 H 0.308276 0.000032 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0485 Y 1.6365 Z 0.1188 + Tot 1.6415 + Quadrupole Moments (Debye-Ang) + XX -47.6002 XY -1.0027 YY -43.8018 + XZ -11.6417 YZ -2.1432 ZZ -42.3493 + Octopole Moments (Debye-Ang^2) + XXX -21.3266 XXY 5.9020 XYY -0.2169 + YYY -5.3825 XXZ 2.0757 XYZ 3.1573 + YYZ 0.5197 XZZ -7.1522 YZZ -2.8900 + ZZZ 3.5134 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1120.0031 XXXY 52.4656 XXYY -226.2862 + XYYY -1.5311 YYYY -319.3807 XXXZ -139.4154 + XXYZ -22.3244 XYYZ -5.7368 YYYZ -5.0181 + XXZZ -187.3344 XYZZ 5.3051 YYZZ -65.4778 + XZZZ -15.0591 YZZZ -10.1563 ZZZZ -123.3464 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018379 0.0004062 0.0031369 0.0018728 -0.0008309 -0.0006619 + 2 -0.0010574 0.0034066 0.0001516 0.0013133 -0.0006794 -0.0004867 + 3 0.0041026 -0.0022450 -0.0023508 0.0013792 -0.0000986 -0.0003681 + 7 8 9 10 11 12 + 1 -0.0001187 0.0000665 -0.0001893 -0.0009802 -0.0006481 0.0000704 + 2 -0.0003544 -0.0000407 0.0002259 -0.0008600 -0.0008046 -0.0005413 + 3 -0.0002312 0.0001011 0.0000451 0.0000227 -0.0000275 0.0000276 + 13 14 15 16 17 18 + 1 -0.0006165 0.0002259 -0.0000785 0.0000524 0.0002395 -0.0001084 + 2 0.0003750 -0.0004057 -0.0002112 -0.0000583 0.0000025 0.0000248 + 3 -0.0003562 -0.0002720 -0.0000139 0.0000206 0.0001176 0.0001467 + Max gradient component = 4.103E-03 + RMS gradient = 1.115E-03 + Gradient time: CPU 101.91 s wall 6.41 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.582577 G.B = -0.005231 + IRC --- bisector search: b = 0.017396 E = -384.582560 G.B = 0.007093 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 7.336785439034958E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3728559249 -1.1562677774 0.4795212305 + 2 O -2.7281041040 -0.2693961414 -0.5708202248 + 3 H -3.0729609870 -0.9931833066 1.1187199255 + 4 H -2.1020176554 0.4734675153 -0.4173366617 + 5 C -0.8091330415 1.7344232745 0.0429388851 + 6 C 0.2675709440 0.8210794318 0.4941434069 + 7 C 0.8306723924 -0.0896963114 -0.5941606190 + 8 C 2.0465197402 -0.8711886309 -0.1208104955 + 9 O 3.1152389743 -0.0391187783 0.2919148634 + 10 H -0.7975735198 2.1452982191 -0.9607943163 + 11 H -1.4404917589 2.2306717491 0.7704672977 + 12 H -0.0886009873 0.2079188462 1.3280318667 + 13 H 1.0914134998 1.4241273665 0.9021535079 + 14 H 0.0660813318 -0.7979757135 -0.9247331698 + 15 H 1.1060263630 0.5084010771 -1.4712935209 + 16 H 1.7863414295 -1.4713662182 0.7534291598 + 17 H 2.3739762285 -1.5633670712 -0.9052559931 + 18 H 3.4222223220 0.4587284801 -0.4674470986 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.68692474 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35148 function pairs ( 44274 Cartesian) + Smallest overlap matrix eigenvalue = 1.85E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5825704353 2.53e-05 + 2 -384.5825941847 6.05e-06 + 3 -384.5825945659 7.06e-06 + 4 -384.5825958507 8.51e-07 + 5 -384.5825958852 2.66e-07 + 6 -384.5825958886 9.13e-08 + 7 -384.5825958892 2.88e-08 + 8 -384.5825958893 1.37e-08 + 9 -384.5825958893 6.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 276.34s wall 17.00s + = 0.754858173 + SCF energy in the final basis set = -384.5825958893 + Total energy in the final basis set = -384.5825958893 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3025 -19.2954 -19.2485 -10.3272 -10.3075 -10.2895 -10.2832 -1.2282 + -1.1272 -0.9875 -0.9084 -0.8288 -0.7356 -0.6894 -0.6300 -0.5929 + -0.5868 -0.5578 -0.5493 -0.5338 -0.5142 -0.4968 -0.4688 -0.4491 + -0.4324 -0.4097 -0.3947 -0.3735 -0.3645 -0.3036 + -- Virtual -- + 0.0997 0.1073 0.1207 0.1453 0.1490 0.1592 0.1770 0.1926 + 0.1960 0.2045 0.2079 0.2189 0.2422 0.2569 0.2767 0.2992 + 0.3074 0.3131 0.3315 0.3417 0.3825 0.3840 0.4162 0.4380 + 0.4415 0.4475 0.4635 0.4682 0.4767 0.4839 0.4994 0.5018 + 0.5092 0.5148 0.5263 0.5362 0.5423 0.5569 0.5662 0.5808 + 0.5948 0.6002 0.6169 0.6461 0.6527 0.6680 0.6722 0.6991 + 0.7154 0.7309 0.7534 0.7690 0.7792 0.8416 0.8513 0.8935 + 0.9033 0.9137 0.9295 0.9384 0.9649 0.9745 1.0375 1.0486 + 1.0902 1.0931 1.1595 1.1882 1.2020 1.2109 1.2367 1.2580 + 1.2767 1.2773 1.2870 1.3159 1.3725 1.4126 1.4346 1.4715 + 1.5306 1.5546 1.5620 1.5734 1.6175 1.6383 1.6566 1.6649 + 1.6798 1.6929 1.6987 1.7308 1.7438 1.7716 1.8043 1.8202 + 1.8501 1.8623 1.8695 1.8782 1.9175 1.9308 1.9329 1.9781 + 1.9880 1.9969 2.0287 2.0589 2.0736 2.0972 2.1202 2.1290 + 2.1685 2.1749 2.1945 2.2351 2.2484 2.3146 2.3226 2.3354 + 2.3431 2.3539 2.3735 2.3913 2.4085 2.4290 2.4689 2.4779 + 2.5108 2.5235 2.5353 2.5698 2.5775 2.6141 2.6303 2.6490 + 2.6694 2.6927 2.7025 2.7259 2.7465 2.7522 2.7703 2.7758 + 2.7855 2.8076 2.8207 2.8485 2.8526 2.8916 2.9261 2.9351 + 2.9496 2.9835 3.0079 3.0729 3.0858 3.1163 3.1242 3.1362 + 3.1736 3.1754 3.2051 3.2367 3.2379 3.2779 3.3077 3.3243 + 3.3322 3.3542 3.3693 3.3824 3.4107 3.4453 3.4826 3.4952 + 3.5341 3.5914 3.5962 3.6293 3.6482 3.6737 3.7239 3.7646 + 3.8173 3.8380 3.8684 3.9452 3.9611 3.9762 3.9918 4.0700 + 4.0864 4.1516 4.1753 4.1986 4.2182 4.2864 4.3431 4.4260 + 4.5432 4.5707 4.6212 4.6435 4.6720 4.7360 4.8103 4.8446 + 4.8543 4.9060 4.9360 4.9508 4.9661 5.0761 5.1883 5.3480 + 5.3961 5.4347 5.4926 5.5366 5.5606 5.5685 5.8365 5.8741 + 5.9443 5.9650 6.0055 6.1948 6.2947 6.3891 6.3937 6.4262 + 6.4370 6.4598 6.5297 6.5456 6.7776 6.8356 6.8733 6.8785 + 7.0618 7.1137 7.1952 7.2354 7.3538 8.1769 22.3522 22.4993 + 22.5820 22.6175 43.4890 43.8716 43.8819 + + Beta MOs + -- Occupied -- +-19.3025 -19.2932 -19.2484 -10.3273 -10.2968 -10.2900 -10.2830 -1.2254 + -1.1270 -0.9835 -0.9002 -0.8153 -0.7228 -0.6796 -0.6254 -0.5917 + -0.5807 -0.5540 -0.5445 -0.5278 -0.5114 -0.4894 -0.4610 -0.4452 + -0.4274 -0.4083 -0.3896 -0.3700 -0.3625 + -- Virtual -- + -0.0130 0.0999 0.1077 0.1244 0.1471 0.1494 0.1614 0.1797 + 0.1941 0.1964 0.2045 0.2082 0.2206 0.2436 0.2624 0.2798 + 0.3011 0.3097 0.3133 0.3382 0.3576 0.3841 0.3879 0.4206 + 0.4408 0.4430 0.4540 0.4660 0.4691 0.4776 0.4859 0.5010 + 0.5052 0.5156 0.5200 0.5287 0.5371 0.5463 0.5579 0.5681 + 0.5841 0.5970 0.6021 0.6179 0.6487 0.6542 0.6695 0.6734 + 0.7007 0.7177 0.7325 0.7563 0.7797 0.7843 0.8447 0.8539 + 0.8963 0.9048 0.9163 0.9343 0.9419 0.9718 0.9792 1.0400 + 1.0511 1.0947 1.1009 1.1678 1.1906 1.2060 1.2124 1.2425 + 1.2611 1.2782 1.2804 1.2896 1.3196 1.3753 1.4165 1.4360 + 1.4718 1.5342 1.5588 1.5755 1.6057 1.6244 1.6398 1.6587 + 1.6668 1.6839 1.6958 1.6996 1.7319 1.7459 1.7754 1.8058 + 1.8234 1.8517 1.8669 1.8712 1.8806 1.9218 1.9321 1.9357 + 1.9818 1.9897 1.9992 2.0316 2.0608 2.0750 2.1047 2.1234 + 2.1364 2.1729 2.1790 2.1967 2.2400 2.2518 2.3164 2.3246 + 2.3402 2.3465 2.3557 2.3773 2.4003 2.4117 2.4339 2.4711 + 2.4815 2.5136 2.5271 2.5369 2.5709 2.5817 2.6172 2.6315 + 2.6566 2.6757 2.6961 2.7122 2.7275 2.7484 2.7567 2.7721 + 2.7794 2.7889 2.8123 2.8231 2.8527 2.8586 2.8957 2.9376 + 2.9403 2.9547 2.9880 3.0096 3.0824 3.0911 3.1291 3.1404 + 3.1532 3.1771 3.1807 3.2145 3.2382 3.2572 3.2918 3.3242 + 3.3295 3.3426 3.3628 3.3772 3.3957 3.4150 3.4475 3.4888 + 3.5027 3.5391 3.5980 3.6064 3.6346 3.6532 3.6854 3.7365 + 3.7727 3.8191 3.8418 3.8749 3.9536 3.9647 3.9778 4.0007 + 4.0727 4.0945 4.1575 4.1815 4.2012 4.2283 4.2948 4.3478 + 4.4281 4.5526 4.5764 4.6234 4.6470 4.6743 4.7370 4.8179 + 4.8494 4.8581 4.9073 4.9371 4.9519 4.9675 5.0824 5.1911 + 5.3482 5.3981 5.4349 5.4951 5.5393 5.5609 5.5709 5.8366 + 5.8743 5.9458 5.9668 6.0055 6.1969 6.3011 6.3895 6.3967 + 6.4283 6.4389 6.4625 6.5330 6.5459 6.7778 6.8369 6.8737 + 6.8816 7.0619 7.1162 7.1975 7.2355 7.3566 8.1779 22.3688 + 22.5007 22.5820 22.6180 43.4896 43.8717 43.8834 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.336007 0.001731 + 2 O -0.317008 0.057556 + 3 H 0.333317 0.000046 + 4 H 0.316006 0.007138 + 5 C -0.437244 0.935213 + 6 C -0.132625 -0.060199 + 7 C -0.268482 0.017291 + 8 C 0.007803 -0.001124 + 9 O -0.475484 0.001953 + 10 H 0.166154 -0.019942 + 11 H 0.167896 -0.021312 + 12 H 0.115241 0.018848 + 13 H 0.126941 0.063142 + 14 H 0.132705 -0.000163 + 15 H 0.094575 -0.000709 + 16 H 0.096081 0.000014 + 17 H 0.101858 0.000484 + 18 H 0.308272 0.000031 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X 0.0425 Y 1.6315 Z 0.1203 + Tot 1.6365 + Quadrupole Moments (Debye-Ang) + XX -47.5820 XY -0.9924 YY -43.8039 + XZ -11.6486 YZ -2.1436 ZZ -42.3481 + Octopole Moments (Debye-Ang^2) + XXX -21.4516 XXY 5.8799 XYY -0.2379 + YYY -5.4129 XXZ 2.1002 XYZ 3.1623 + YYZ 0.5193 XZZ -7.1646 YZZ -2.8949 + ZZZ 3.5101 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.6010 XXXY 52.5032 XXYY -226.2084 + XYYY -1.5150 YYYY -319.3480 XXXZ -139.5003 + XXYZ -22.3663 XYYZ -5.7342 YYYZ -5.0950 + XXZZ -187.2821 XYZZ 5.3017 YYZZ -65.4457 + XZZZ -15.0444 YZZZ -10.2238 ZZZZ -123.1942 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0003266 0.0015917 0.0007246 0.0015501 -0.0007639 -0.0003392 + 2 0.0008064 0.0012749 0.0007971 0.0009142 -0.0008009 -0.0004041 + 3 -0.0009420 0.0009216 -0.0003803 0.0012713 -0.0000495 -0.0001219 + 7 8 9 10 11 12 + 1 -0.0000826 0.0000013 -0.0001825 -0.0009881 -0.0007102 0.0000732 + 2 -0.0002580 -0.0000316 0.0002108 -0.0007879 -0.0007449 -0.0004809 + 3 -0.0000942 0.0000428 0.0001354 -0.0001085 0.0000415 -0.0000625 + 13 14 15 16 17 18 + 1 -0.0008526 0.0001486 -0.0000593 0.0000525 0.0002490 -0.0000860 + 2 0.0002088 -0.0005000 -0.0001921 -0.0000665 -0.0000085 0.0000633 + 3 -0.0004857 -0.0003281 -0.0000787 0.0000419 0.0001169 0.0000801 + Max gradient component = 1.592E-03 + RMS gradient = 5.925E-04 + Gradient time: CPU 101.98 s wall 6.41 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 12 E= -384.582596 |G|= 0.004354 S_lin= 0.7936 S_tot= 0.9039 + ------------------------------------------------------------------------ + IRC -- convergence criterion reached. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + Starting direction for rxn path = 1 + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000108 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6485 shell pairs + There are 35283 function pairs ( 44433 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5140049867 8.97e-04 + 2 -384.5582679973 4.52e-04 + 3 -384.5644058404 3.61e-04 + 4 -384.5700675216 1.06e-04 + 5 -384.5712800686 7.32e-05 + 6 -384.5719352699 2.10e-05 + 7 -384.5720480186 7.76e-06 + 8 -384.5720571044 2.99e-06 + 9 -384.5720581189 1.02e-06 + 10 -384.5720583116 4.88e-07 + 11 -384.5720583531 2.82e-07 + 12 -384.5720583707 1.56e-07 + 13 -384.5720583780 7.78e-08 + 14 -384.5720583800 3.64e-08 + 15 -384.5720583804 1.46e-08 + 16 -384.5720583805 5.98e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 544.46s wall 34.00s + = 0.758688366 + SCF energy in the final basis set = -384.5720583805 + Total energy in the final basis set = -384.5720583805 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3146 -19.3075 -19.2467 -10.3255 -10.3037 -10.2870 -10.2801 -1.2410 + -1.1253 -0.9741 -0.9063 -0.8289 -0.7377 -0.6893 -0.6333 -0.5955 + -0.5907 -0.5531 -0.5456 -0.5318 -0.5232 -0.4934 -0.4629 -0.4451 + -0.4313 -0.4134 -0.4032 -0.3783 -0.3612 -0.3154 + -- Virtual -- + 0.1000 0.1090 0.1261 0.1493 0.1505 0.1610 0.1804 0.1958 + 0.1984 0.2046 0.2100 0.2193 0.2469 0.2692 0.2836 0.2949 + 0.3122 0.3163 0.3305 0.3499 0.3822 0.3898 0.4157 0.4336 + 0.4429 0.4551 0.4624 0.4736 0.4777 0.4906 0.4985 0.5028 + 0.5162 0.5195 0.5263 0.5377 0.5449 0.5539 0.5622 0.5806 + 0.5888 0.5994 0.6260 0.6446 0.6526 0.6628 0.6740 0.6935 + 0.7184 0.7385 0.7527 0.7722 0.7919 0.8427 0.8691 0.8945 + 0.9005 0.9150 0.9455 0.9510 0.9668 0.9772 1.0467 1.0610 + 1.0869 1.1078 1.1596 1.2014 1.2205 1.2255 1.2457 1.2605 + 1.2742 1.2876 1.2937 1.3216 1.3705 1.4195 1.4497 1.4760 + 1.5385 1.5549 1.5819 1.6225 1.6379 1.6535 1.6613 1.6696 + 1.6837 1.6903 1.7201 1.7317 1.7397 1.7647 1.8078 1.8281 + 1.8431 1.8470 1.8837 1.8916 1.9180 1.9331 1.9504 1.9646 + 1.9908 2.0108 2.0407 2.0595 2.0703 2.1192 2.1287 2.1534 + 2.1764 2.1856 2.2234 2.2484 2.2876 2.3214 2.3340 2.3385 + 2.3721 2.3817 2.3945 2.4100 2.4173 2.4728 2.4972 2.5092 + 2.5386 2.5461 2.5617 2.5744 2.6111 2.6323 2.6456 2.6707 + 2.6880 2.7001 2.7178 2.7354 2.7454 2.7601 2.7719 2.7818 + 2.7924 2.8112 2.8232 2.8454 2.8788 2.9007 2.9161 2.9500 + 2.9834 3.0109 3.0139 3.0773 3.1244 3.1385 3.1426 3.1646 + 3.1720 3.2138 3.2306 3.2426 3.2880 3.2990 3.3202 3.3330 + 3.3707 3.3849 3.4096 3.4313 3.4552 3.4900 3.5181 3.5228 + 3.5499 3.5955 3.5978 3.6227 3.6643 3.6936 3.7821 3.8070 + 3.8251 3.8339 3.9399 3.9470 3.9678 3.9857 4.0402 4.0658 + 4.1043 4.1409 4.2019 4.2337 4.2418 4.3089 4.3666 4.4472 + 4.5283 4.5861 4.6218 4.6405 4.6733 4.7428 4.7808 4.8171 + 4.8472 4.8818 4.9173 4.9485 4.9583 5.1123 5.1360 5.3457 + 5.3536 5.4285 5.4371 5.5464 5.5617 5.5640 5.8375 5.8754 + 5.9731 6.0068 6.0271 6.1757 6.2253 6.3679 6.3912 6.4293 + 6.4540 6.4610 6.5122 6.5480 6.7781 6.8292 6.8498 6.8751 + 7.0617 7.1343 7.1949 7.2360 7.3414 8.2848 22.3901 22.5114 + 22.5848 22.6136 43.5187 43.8715 43.9116 + + Beta MOs + -- Occupied -- +-19.3131 -19.2964 -19.2467 -10.3256 -10.2959 -10.2872 -10.2800 -1.2273 + -1.1252 -0.9531 -0.8999 -0.8190 -0.7282 -0.6831 -0.6211 -0.5899 + -0.5774 -0.5443 -0.5410 -0.5253 -0.5090 -0.4850 -0.4571 -0.4415 + -0.4256 -0.4073 -0.3768 -0.3650 -0.3596 + -- Virtual -- + -0.0454 0.1012 0.1097 0.1297 0.1508 0.1516 0.1654 0.1841 + 0.1974 0.1994 0.2051 0.2104 0.2204 0.2473 0.2718 0.2866 + 0.2998 0.3128 0.3196 0.3339 0.3583 0.3836 0.3925 0.4170 + 0.4360 0.4438 0.4590 0.4636 0.4744 0.4832 0.4972 0.5017 + 0.5078 0.5192 0.5276 0.5295 0.5389 0.5506 0.5583 0.5643 + 0.5830 0.5924 0.6009 0.6282 0.6464 0.6538 0.6644 0.6767 + 0.6944 0.7191 0.7420 0.7557 0.7773 0.7969 0.8439 0.8748 + 0.8959 0.9030 0.9171 0.9503 0.9554 0.9715 0.9801 1.0480 + 1.0632 1.0951 1.1099 1.1629 1.2037 1.2241 1.2275 1.2516 + 1.2644 1.2773 1.2893 1.2971 1.3280 1.3720 1.4226 1.4553 + 1.4763 1.5394 1.5569 1.5893 1.6261 1.6402 1.6593 1.6636 + 1.6725 1.6880 1.6928 1.7247 1.7396 1.7423 1.7758 1.8105 + 1.8345 1.8451 1.8494 1.8855 1.8967 1.9222 1.9350 1.9536 + 1.9689 1.9926 2.0126 2.0431 2.0652 2.0725 2.1233 2.1345 + 2.1566 2.1827 2.1886 2.2287 2.2532 2.2957 2.3234 2.3389 + 2.3409 2.3750 2.3836 2.4031 2.4143 2.4200 2.4776 2.4995 + 2.5111 2.5404 2.5507 2.5638 2.5782 2.6141 2.6361 2.6477 + 2.6723 2.6926 2.7059 2.7243 2.7391 2.7476 2.7650 2.7741 + 2.7846 2.7976 2.8133 2.8264 2.8498 2.8812 2.9082 2.9255 + 2.9513 2.9895 3.0137 3.0187 3.0837 3.1357 3.1427 3.1563 + 3.1729 3.1808 3.2201 3.2333 3.2480 3.2946 3.3035 3.3263 + 3.3371 3.3742 3.3910 3.4135 3.4348 3.4609 3.4968 3.5258 + 3.5295 3.5561 3.6003 3.6051 3.6274 3.6678 3.6986 3.7892 + 3.8113 3.8294 3.8374 3.9452 3.9587 3.9708 3.9877 4.0441 + 4.0755 4.1081 4.1519 4.2072 4.2385 4.2480 4.3173 4.3714 + 4.4499 4.5357 4.5908 4.6249 4.6421 4.6761 4.7435 4.7838 + 4.8229 4.8544 4.8890 4.9266 4.9521 4.9630 5.1196 5.1465 + 5.3499 5.3703 5.4366 5.4398 5.5588 5.5624 5.5741 5.8376 + 5.8755 5.9870 6.0068 6.0363 6.1984 6.2396 6.3871 6.3919 + 6.4521 6.4624 6.4707 6.5333 6.5482 6.7783 6.8505 6.8606 + 6.8753 7.0618 7.1524 7.2068 7.2361 7.3523 8.2911 22.4002 + 22.5135 22.5848 22.6138 43.5227 43.8716 43.9203 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.304293 0.053289 + 2 O -0.280871 0.370071 + 3 H 0.334764 -0.001465 + 4 H 0.281823 -0.031272 + 5 C -0.384835 0.592282 + 6 C -0.147410 -0.027387 + 7 C -0.262864 0.007895 + 8 C 0.010812 -0.001027 + 9 O -0.475953 0.001111 + 10 H 0.136950 -0.006858 + 11 H 0.146568 -0.008695 + 12 H 0.101851 0.009389 + 13 H 0.120077 0.042687 + 14 H 0.130696 0.000231 + 15 H 0.090392 -0.000454 + 16 H 0.094738 0.000053 + 17 H 0.099906 0.000123 + 18 H 0.307648 0.000026 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.1505 Y 1.3973 Z 0.2390 + Tot 1.4256 + Quadrupole Moments (Debye-Ang) + XX -46.9955 XY 0.0144 YY -43.2029 + XZ -11.7506 YZ -1.9256 ZZ -42.3569 + Octopole Moments (Debye-Ang^2) + XXX -23.5926 XXY 3.7829 XYY 0.3565 + YYY -2.1073 XXZ 1.4786 XYZ 2.4014 + YYZ 0.8692 XZZ -7.1561 YZZ -2.7945 + ZZZ 4.3219 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.7550 XXXY 64.8698 XXYY -222.3303 + XYYY 6.9233 YYYY -293.1092 XXXZ -133.4944 + XXYZ -19.9837 XYYZ -5.0344 YYYZ -3.1024 + XXZZ -183.8593 XYZZ 8.5489 YYZZ -62.0485 + XZZZ -13.5295 YZZZ -8.2043 ZZZZ -120.2408 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0000011 0.0000043 -0.0000034 0.0000009 -0.0000042 -0.0000081 + 2 -0.0000033 -0.0000108 -0.0000034 -0.0000061 -0.0000021 0.0000012 + 3 -0.0000067 -0.0000140 -0.0000128 -0.0000146 -0.0000137 -0.0000023 + 7 8 9 10 11 12 + 1 0.0000079 0.0000023 -0.0000012 -0.0000001 -0.0000092 -0.0000082 + 2 0.0000022 0.0000056 0.0000104 -0.0000075 -0.0000019 0.0000038 + 3 0.0000065 0.0000148 0.0000165 -0.0000136 -0.0000170 -0.0000024 + 13 14 15 16 17 18 + 1 -0.0000081 0.0000085 0.0000057 0.0000016 0.0000092 0.0000012 + 2 0.0000062 -0.0000051 -0.0000040 0.0000075 0.0000009 0.0000063 + 3 0.0000002 0.0000021 0.0000037 0.0000158 0.0000205 0.0000168 + Max gradient component = 2.054E-05 + RMS gradient = 8.573E-06 + Gradient time: CPU 104.96 s wall 6.60 s + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 1 E= -384.572058 |G|= 0.000063 S_lin= 0.0000 S_tot= 0.0000 + ------------------------------------------------------------------------ + IRC -- neg. force constant = -0.228359781287218 + IRC -- max trans/rot const = 6.125861433364770E-005 + First IRC step, with rxn. path sign = 1 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910714678 -1.1531199451 0.4388234505 + 2 O -2.6587885905 -0.2283706419 -0.5371388394 + 3 H -3.0469606890 -0.9567784577 1.1187503958 + 4 H -1.8517037316 0.7154817551 -0.3069360751 + 5 C -0.9747207729 1.5637027012 -0.0037161684 + 6 C 0.2220941640 0.7872434477 0.4797621647 + 7 C 0.8275935698 -0.1053902018 -0.5969321159 + 8 C 2.0480265063 -0.8742234087 -0.1189449771 + 9 O 3.1107559875 -0.0348720775 0.2953998758 + 10 H -0.8242879542 2.1053131438 -0.9411955385 + 11 H -1.4537524461 2.1897134875 0.7519862034 + 12 H -0.0737604344 0.1696434268 1.3342499998 + 13 H 0.9914899504 1.4715664356 0.8565682850 + 14 H 0.0765205664 -0.8206540254 -0.9432058837 + 15 H 1.1027294379 0.5031400173 -1.4674669836 + 16 H 1.7898235501 -1.4749772060 0.7556020447 + 17 H 2.3818837498 -1.5655682927 -0.9018252183 + 18 H 3.4184538514 0.4607058536 -0.4651125760 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.97391473 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5662008336 2.93e-04 + 2 -384.5721424239 1.72e-04 + 3 -384.5733847415 1.13e-04 + 4 -384.5742641972 4.81e-05 + 5 -384.5745309364 3.53e-05 + 6 -384.5746591578 7.53e-06 + 7 -384.5746725851 3.17e-06 + 8 -384.5746739105 1.38e-06 + 9 -384.5746742287 6.07e-07 + 10 -384.5746743441 3.90e-07 + 11 -384.5746743903 2.65e-07 + 12 -384.5746744219 1.48e-07 + 13 -384.5746744337 7.05e-08 + 14 -384.5746744355 2.61e-08 + 15 -384.5746744356 7.34e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 508.09s wall 32.00s + = 0.757847344 + SCF energy in the final basis set = -384.5746744356 + Total energy in the final basis set = -384.5746744356 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3336 -19.3231 -19.2443 -10.3231 -10.2899 -10.2807 -10.2766 -1.2643 + -1.1228 -0.9786 -0.9000 -0.8235 -0.7337 -0.6854 -0.6414 -0.6046 + -0.5872 -0.5526 -0.5474 -0.5385 -0.5188 -0.4902 -0.4549 -0.4404 + -0.4311 -0.4179 -0.4029 -0.3878 -0.3584 -0.3271 + -- Virtual -- + 0.0972 0.1101 0.1298 0.1510 0.1526 0.1611 0.1838 0.1995 + 0.2013 0.2081 0.2106 0.2204 0.2499 0.2721 0.2850 0.2962 + 0.3156 0.3188 0.3346 0.3544 0.3833 0.3917 0.4149 0.4349 + 0.4449 0.4568 0.4617 0.4697 0.4829 0.4957 0.5009 0.5049 + 0.5193 0.5243 0.5285 0.5393 0.5464 0.5543 0.5613 0.5784 + 0.5907 0.6011 0.6248 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7366 0.7497 0.7730 0.7958 0.8417 0.8728 0.8961 + 0.9044 0.9175 0.9472 0.9569 0.9682 0.9790 1.0502 1.0671 + 1.0879 1.1109 1.1646 1.2044 1.2228 1.2294 1.2466 1.2594 + 1.2766 1.2908 1.2949 1.3227 1.3734 1.4123 1.4606 1.4781 + 1.5414 1.5572 1.5897 1.6279 1.6419 1.6564 1.6641 1.6697 + 1.6811 1.6920 1.7221 1.7331 1.7429 1.7644 1.8110 1.8260 + 1.8440 1.8500 1.8847 1.8939 1.9155 1.9336 1.9553 1.9654 + 1.9917 2.0152 2.0416 2.0618 2.0724 2.1240 2.1321 2.1534 + 2.1747 2.1870 2.2176 2.2552 2.2936 2.3235 2.3314 2.3416 + 2.3772 2.3852 2.3932 2.4132 2.4224 2.4762 2.5019 2.5142 + 2.5408 2.5489 2.5668 2.5766 2.6123 2.6356 2.6483 2.6748 + 2.6819 2.6984 2.7145 2.7388 2.7491 2.7598 2.7747 2.7865 + 2.7947 2.8083 2.8215 2.8480 2.8823 2.8916 2.9072 2.9543 + 2.9769 3.0115 3.0207 3.0887 3.1274 3.1411 3.1517 3.1622 + 3.1721 3.2196 3.2342 3.2427 3.2990 3.3076 3.3274 3.3325 + 3.3764 3.3932 3.4173 3.4399 3.4698 3.4871 3.5199 3.5323 + 3.5572 3.5942 3.6012 3.6267 3.6714 3.6947 3.7917 3.8050 + 3.8260 3.8344 3.9453 3.9587 3.9738 3.9897 4.0398 4.0657 + 4.1091 4.1443 4.2115 4.2416 4.2548 4.3270 4.3757 4.4534 + 4.5107 4.5930 4.6235 4.6454 4.6758 4.7437 4.7759 4.8104 + 4.8307 4.8603 4.8816 4.9422 4.9611 5.0815 5.1291 5.3023 + 5.3533 5.3997 5.4395 5.5380 5.5637 5.5658 5.8395 5.8775 + 5.8958 6.0091 6.0431 6.1467 6.2077 6.3402 6.3935 6.4123 + 6.4534 6.4566 6.4904 6.5503 6.7804 6.8029 6.8421 6.8774 + 7.0640 7.1228 7.2043 7.2383 7.3472 8.3459 22.4163 22.5172 + 22.5862 22.6128 43.5080 43.8734 43.8930 + + Beta MOs + -- Occupied -- +-19.3307 -19.3086 -19.2442 -10.3231 -10.2842 -10.2808 -10.2766 -1.2454 + -1.1227 -0.9498 -0.8955 -0.8161 -0.7265 -0.6804 -0.6299 -0.5867 + -0.5783 -0.5443 -0.5368 -0.5267 -0.5101 -0.4820 -0.4503 -0.4358 + -0.4225 -0.4048 -0.3824 -0.3706 -0.3567 + -- Virtual -- + -0.0516 0.0990 0.1105 0.1332 0.1529 0.1531 0.1676 0.1874 + 0.2007 0.2025 0.2087 0.2111 0.2213 0.2503 0.2743 0.2877 + 0.3001 0.3161 0.3214 0.3369 0.3611 0.3846 0.3938 0.4161 + 0.4365 0.4455 0.4597 0.4639 0.4705 0.4861 0.5009 0.5029 + 0.5113 0.5212 0.5289 0.5348 0.5403 0.5513 0.5586 0.5638 + 0.5809 0.5938 0.6023 0.6276 0.6459 0.6548 0.6651 0.6736 + 0.6947 0.7209 0.7405 0.7525 0.7763 0.7997 0.8431 0.8768 + 0.8972 0.9068 0.9193 0.9513 0.9610 0.9718 0.9814 1.0513 + 1.0688 1.0935 1.1128 1.1671 1.2065 1.2261 1.2309 1.2508 + 1.2633 1.2786 1.2925 1.2982 1.3324 1.3744 1.4162 1.4686 + 1.4783 1.5419 1.5589 1.5951 1.6305 1.6434 1.6612 1.6658 + 1.6722 1.6846 1.6936 1.7252 1.7398 1.7449 1.7753 1.8134 + 1.8339 1.8463 1.8512 1.8871 1.8995 1.9198 1.9350 1.9580 + 1.9693 1.9933 2.0166 2.0433 2.0676 2.0742 2.1284 2.1399 + 2.1559 2.1816 2.1905 2.2231 2.2598 2.3003 2.3253 2.3374 + 2.3428 2.3791 2.3875 2.4032 2.4164 2.4271 2.4811 2.5038 + 2.5159 2.5426 2.5532 2.5685 2.5801 2.6155 2.6393 2.6503 + 2.6773 2.6855 2.7044 2.7211 2.7414 2.7514 2.7638 2.7782 + 2.7885 2.7992 2.8118 2.8243 2.8519 2.8851 2.8980 2.9158 + 2.9552 2.9850 3.0138 3.0243 3.0927 3.1367 3.1535 3.1583 + 3.1713 3.1776 3.2246 3.2374 3.2453 3.3028 3.3119 3.3319 + 3.3349 3.3786 3.3978 3.4201 3.4429 3.4731 3.4939 3.5282 + 3.5354 3.5619 3.6009 3.6033 3.6303 3.6738 3.6987 3.7967 + 3.8086 3.8300 3.8378 3.9482 3.9671 3.9759 3.9913 4.0424 + 4.0739 4.1114 4.1527 4.2155 4.2451 4.2634 4.3342 4.3796 + 4.4564 4.5164 4.5966 4.6259 4.6467 4.6778 4.7445 4.7784 + 4.8177 4.8392 4.8691 4.8952 4.9526 4.9631 5.0986 5.1327 + 5.3355 5.3538 5.4116 5.4396 5.5557 5.5645 5.5802 5.8397 + 5.8776 5.9239 6.0091 6.0540 6.1794 6.2177 6.3700 6.3937 + 6.4466 6.4632 6.4706 6.5186 6.5505 6.7805 6.8417 6.8517 + 6.8776 7.0641 7.1506 7.2163 7.2384 7.3611 8.3550 22.4228 + 22.5192 22.5862 22.6129 43.5142 43.8736 43.9047 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.271509 0.102584 + 2 O -0.234390 0.511922 + 3 H 0.339765 -0.002884 + 4 H 0.237627 -0.034229 + 5 C -0.377931 0.409648 + 6 C -0.147630 -0.018185 + 7 C -0.259128 0.004809 + 8 C 0.014032 -0.000741 + 9 O -0.476183 0.000746 + 10 H 0.124023 -0.004193 + 11 H 0.134269 -0.005497 + 12 H 0.091746 0.006145 + 13 H 0.115223 0.029827 + 14 H 0.123499 0.000219 + 15 H 0.089346 -0.000299 + 16 H 0.092114 0.000049 + 17 H 0.097812 0.000061 + 18 H 0.307314 0.000016 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -0.7070 Y 0.8472 Z 0.2372 + Tot 1.1287 + Quadrupole Moments (Debye-Ang) + XX -45.4262 XY 1.1101 YY -43.6020 + XZ -11.7097 YZ -1.9988 ZZ -42.3582 + Octopole Moments (Debye-Ang^2) + XXX -29.3269 XXY 1.7196 XYY 0.3067 + YYY -3.2379 XXZ 1.1540 XYZ 2.4769 + YYZ 1.0625 XZZ -7.7036 YZZ -3.0621 + ZZZ 4.4645 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.1073 XXXY 70.4302 XXYY -222.1306 + XYYY 9.4631 YYYY -294.3226 XXXZ -132.0878 + XXYZ -20.4558 XYYZ -5.3113 YYYZ -3.3205 + XXZZ -182.6009 XYZZ 9.2028 YYZZ -62.4433 + XZZZ -13.7184 YZZZ -8.3762 ZZZZ -120.3096 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024102 0.0089156 -0.0001366 -0.0168781 0.0074219 0.0003497 + 2 -0.0005638 0.0156099 0.0000556 -0.0202325 0.0054510 -0.0005325 + 3 0.0030942 -0.0000739 -0.0011243 -0.0041718 0.0028096 -0.0000078 + 7 8 9 10 11 12 + 1 0.0000004 -0.0000002 -0.0001783 -0.0006587 -0.0016013 -0.0004789 + 2 -0.0001153 0.0000198 0.0002086 -0.0002456 0.0001915 0.0003198 + 3 -0.0004075 0.0000916 0.0000467 -0.0020538 0.0012731 -0.0000077 + 13 14 15 16 17 18 + 1 0.0008974 -0.0001232 0.0000646 -0.0000349 -0.0000822 0.0001123 + 2 -0.0002550 0.0000394 0.0000284 0.0000035 0.0000705 -0.0000533 + 3 0.0004641 0.0001265 -0.0000837 -0.0000169 0.0000502 -0.0000086 + Max gradient component = 2.023E-02 + RMS gradient = 4.626E-03 + Gradient time: CPU 104.87 s wall 6.59 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.572058 |G| = 0.000063 G.D1 = 0.000001 + IRC --- Point 2 E = -384.574674 |G| = 0.033994 G.D1 = -0.033212 + IRC --- Angle(G1/G2) = 12.31 Deg. Curvature = -0.2214 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.032166 + IRC --- chosen bisector length : B_len = 0.016083 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910687392 -1.1518104979 0.4375725127 + 2 O -2.6620264773 -0.2331128018 -0.5372310062 + 3 H -3.0471506271 -0.9567399627 1.1188808967 + 4 H -1.8522847493 0.7147324535 -0.3068140512 + 5 C -0.9712063656 1.5683346493 -0.0027982532 + 6 C 0.2222259633 0.7874609714 0.4798979334 + 7 C 0.8275882303 -0.1053775518 -0.5968333044 + 8 C 2.0480290288 -0.8742320140 -0.1190017695 + 9 O 3.1107806923 -0.0349297917 0.2953704677 + 10 H -0.8242749771 2.1051745462 -0.9407336886 + 11 H -1.4535669240 2.1894595922 0.7516967665 + 12 H -0.0736804072 0.1695925384 1.3342508149 + 13 H 0.9915445516 1.4714324411 0.8565283658 + 14 H 0.0765497135 -0.8207077141 -0.9432619632 + 15 H 1.1027103242 0.5031460004 -1.4674694064 + 16 H 1.7898240125 -1.4749855349 0.7555966409 + 17 H 2.3819012126 -1.5655890172 -0.9018564507 + 18 H 3.4184307845 0.4607077054 -0.4651264615 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.95618744 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5746474300 2.77e-05 + 2 -384.5746818947 4.82e-06 + 3 -384.5746841907 1.70e-06 + 4 -384.5746844023 1.45e-06 + 5 -384.5746844895 5.05e-07 + 6 -384.5746845125 2.38e-07 + 7 -384.5746845223 1.19e-07 + 8 -384.5746845259 6.44e-08 + 9 -384.5746845273 4.54e-08 + 10 -384.5746845281 2.49e-08 + 11 -384.5746845284 1.22e-08 + 12 -384.5746845285 5.21e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 373.04s wall 23.00s + = 0.757969020 + SCF energy in the final basis set = -384.5746845285 + Total energy in the final basis set = -384.5746845285 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3338 -19.3227 -19.2443 -10.3231 -10.2897 -10.2807 -10.2767 -1.2663 + -1.1228 -0.9772 -0.9000 -0.8235 -0.7336 -0.6853 -0.6418 -0.6048 + -0.5872 -0.5528 -0.5480 -0.5386 -0.5192 -0.4903 -0.4551 -0.4405 + -0.4309 -0.4176 -0.4028 -0.3870 -0.3585 -0.3264 + -- Virtual -- + 0.0975 0.1101 0.1305 0.1515 0.1526 0.1623 0.1843 0.1998 + 0.2013 0.2082 0.2106 0.2204 0.2499 0.2716 0.2852 0.2960 + 0.3156 0.3186 0.3346 0.3546 0.3834 0.3916 0.4151 0.4350 + 0.4449 0.4565 0.4615 0.4696 0.4823 0.4950 0.5010 0.5048 + 0.5193 0.5238 0.5284 0.5393 0.5463 0.5545 0.5615 0.5786 + 0.5910 0.6010 0.6245 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7365 0.7503 0.7729 0.7957 0.8421 0.8730 0.8963 + 0.9043 0.9175 0.9468 0.9564 0.9682 0.9790 1.0502 1.0668 + 1.0885 1.1106 1.1646 1.2045 1.2228 1.2289 1.2474 1.2595 + 1.2766 1.2910 1.2952 1.3224 1.3737 1.4126 1.4606 1.4782 + 1.5413 1.5574 1.5888 1.6276 1.6417 1.6555 1.6640 1.6690 + 1.6809 1.6922 1.7219 1.7327 1.7431 1.7630 1.8106 1.8256 + 1.8449 1.8499 1.8860 1.8953 1.9156 1.9337 1.9552 1.9663 + 1.9919 2.0151 2.0420 2.0612 2.0719 2.1234 2.1334 2.1528 + 2.1755 2.1871 2.2180 2.2546 2.2927 2.3236 2.3320 2.3419 + 2.3773 2.3847 2.3935 2.4131 2.4220 2.4768 2.5019 2.5144 + 2.5409 2.5487 2.5669 2.5764 2.6134 2.6361 2.6479 2.6755 + 2.6820 2.6980 2.7148 2.7391 2.7494 2.7606 2.7747 2.7861 + 2.7955 2.8085 2.8218 2.8486 2.8829 2.8924 2.9087 2.9542 + 2.9776 3.0115 3.0206 3.0874 3.1281 3.1396 3.1507 3.1616 + 3.1720 3.2185 3.2341 3.2433 3.2983 3.3065 3.3274 3.3332 + 3.3764 3.3928 3.4170 3.4390 3.4687 3.4871 3.5171 3.5317 + 3.5577 3.5946 3.6017 3.6254 3.6712 3.6950 3.7903 3.8045 + 3.8245 3.8345 3.9454 3.9551 3.9736 3.9895 4.0406 4.0648 + 4.1091 4.1453 4.2111 4.2404 4.2611 4.3258 4.3757 4.4528 + 4.5165 4.5927 4.6241 4.6451 4.6765 4.7441 4.7773 4.8100 + 4.8307 4.8596 4.8773 4.9437 4.9608 5.0769 5.1291 5.2997 + 5.3533 5.3985 5.4395 5.5415 5.5643 5.5697 5.8394 5.8776 + 5.8878 6.0091 6.0500 6.1520 6.2085 6.3394 6.3935 6.4147 + 6.4568 6.4588 6.4908 6.5503 6.7804 6.8028 6.8436 6.8774 + 7.0640 7.1266 7.2107 7.2384 7.3527 8.3628 22.4165 22.5171 + 22.5864 22.6133 43.5110 43.8734 43.8940 + + Beta MOs + -- Occupied -- +-19.3308 -19.3082 -19.2442 -10.3232 -10.2840 -10.2808 -10.2766 -1.2474 + -1.1227 -0.9484 -0.8955 -0.8161 -0.7265 -0.6803 -0.6303 -0.5868 + -0.5784 -0.5445 -0.5369 -0.5271 -0.5106 -0.4822 -0.4505 -0.4361 + -0.4226 -0.4048 -0.3814 -0.3697 -0.3567 + -- Virtual -- + -0.0514 0.0991 0.1105 0.1337 0.1529 0.1533 0.1690 0.1882 + 0.2009 0.2027 0.2087 0.2111 0.2213 0.2502 0.2740 0.2880 + 0.2999 0.3160 0.3213 0.3369 0.3615 0.3847 0.3938 0.4162 + 0.4366 0.4456 0.4596 0.4638 0.4704 0.4859 0.5006 0.5029 + 0.5110 0.5212 0.5289 0.5336 0.5403 0.5510 0.5584 0.5640 + 0.5811 0.5942 0.6022 0.6274 0.6458 0.6548 0.6650 0.6736 + 0.6947 0.7209 0.7405 0.7531 0.7762 0.7996 0.8434 0.8770 + 0.8974 0.9067 0.9193 0.9510 0.9604 0.9719 0.9814 1.0513 + 1.0684 1.0942 1.1125 1.1671 1.2065 1.2261 1.2304 1.2515 + 1.2633 1.2786 1.2926 1.2984 1.3320 1.3747 1.4165 1.4686 + 1.4784 1.5419 1.5591 1.5943 1.6303 1.6433 1.6608 1.6658 + 1.6717 1.6843 1.6939 1.7253 1.7393 1.7451 1.7738 1.8128 + 1.8332 1.8471 1.8511 1.8885 1.9006 1.9200 1.9350 1.9579 + 1.9702 1.9934 2.0165 2.0437 2.0669 2.0738 2.1278 2.1410 + 2.1553 2.1826 2.1905 2.2235 2.2592 2.3000 2.3254 2.3375 + 2.3434 2.3792 2.3870 2.4035 2.4163 2.4265 2.4816 2.5038 + 2.5160 2.5426 2.5531 2.5686 2.5799 2.6165 2.6398 2.6499 + 2.6779 2.6855 2.7044 2.7210 2.7417 2.7516 2.7648 2.7781 + 2.7883 2.8001 2.8119 2.8247 2.8525 2.8855 2.8990 2.9172 + 2.9552 2.9859 3.0137 3.0244 3.0916 3.1375 3.1517 3.1580 + 3.1708 3.1768 3.2238 3.2370 3.2460 3.3021 3.3108 3.3319 + 3.3356 3.3787 3.3974 3.4198 3.4420 3.4721 3.4942 3.5255 + 3.5348 3.5623 3.6014 3.6037 3.6288 3.6735 3.6990 3.7953 + 3.8082 3.8286 3.8377 3.9484 3.9636 3.9758 3.9910 4.0432 + 4.0727 4.1114 4.1537 4.2149 4.2440 4.2697 4.3329 4.3795 + 4.4557 4.5221 4.5962 4.6265 4.6464 4.6785 4.7449 4.7799 + 4.8180 4.8385 4.8682 4.8909 4.9541 4.9632 5.0938 5.1327 + 5.3331 5.3537 5.4103 5.4396 5.5593 5.5646 5.5847 5.8396 + 5.8776 5.9165 6.0092 6.0609 6.1841 6.2183 6.3695 6.3937 + 6.4491 6.4666 6.4728 6.5188 6.5505 6.7805 6.8422 6.8531 + 6.8776 7.0641 7.1544 7.2220 7.2384 7.3666 8.3719 22.4230 + 22.5192 22.5864 22.6135 43.5173 43.8736 43.9055 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.269878 0.104976 + 2 O -0.235082 0.510939 + 3 H 0.339666 -0.002959 + 4 H 0.236137 -0.035420 + 5 C -0.378728 0.409728 + 6 C -0.147250 -0.018366 + 7 C -0.259330 0.004839 + 8 C 0.014101 -0.000745 + 9 O -0.476131 0.000750 + 10 H 0.124628 -0.004413 + 11 H 0.134817 -0.005610 + 12 H 0.091896 0.006199 + 13 H 0.114998 0.030016 + 14 H 0.123523 0.000236 + 15 H 0.089410 -0.000299 + 16 H 0.092047 0.000050 + 17 H 0.097871 0.000063 + 18 H 0.307305 0.000017 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.7074 Y 0.8410 Z 0.2419 + Tot 1.1252 + Quadrupole Moments (Debye-Ang) + XX -45.4313 XY 1.1165 YY -43.5970 + XZ -11.7288 YZ -2.0025 ZZ -42.3542 + Octopole Moments (Debye-Ang^2) + XXX -29.3116 XXY 1.6927 XYY 0.2706 + YYY -3.2833 XXZ 1.2021 XYZ 2.4760 + YYZ 1.0567 XZZ -7.7048 YZZ -3.0572 + ZZZ 4.4694 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.5913 XXXY 70.3051 XXYY -222.1415 + XYYY 9.3016 YYYY -294.7502 XXXZ -132.3072 + XXYZ -20.4832 XYYZ -5.3327 YYYZ -3.4250 + XXZZ -182.6760 XYZZ 9.1132 YYZZ -62.4869 + XZZZ -13.7975 YZZZ -8.4907 ZZZZ -120.2473 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0027151 0.0081459 -0.0007249 -0.0173159 0.0096800 -0.0000568 + 2 0.0012671 0.0126047 0.0003484 -0.0209246 0.0094937 -0.0007992 + 3 0.0005955 0.0015068 -0.0007258 -0.0041104 0.0032815 -0.0000630 + 7 8 9 10 11 12 + 1 0.0001034 -0.0000006 -0.0001848 -0.0010992 -0.0013552 -0.0003501 + 2 -0.0002193 0.0000106 0.0002173 -0.0012328 -0.0008322 0.0001896 + 3 -0.0002832 0.0000094 0.0000600 -0.0010153 0.0004065 0.0000404 + 13 14 15 16 17 18 + 1 0.0004945 -0.0001241 0.0000701 -0.0000448 -0.0000650 0.0001123 + 2 -0.0001852 -0.0000034 0.0000547 -0.0000010 0.0000668 -0.0000550 + 3 0.0002711 0.0000965 -0.0001166 0.0000015 0.0000573 -0.0000122 + Max gradient component = 2.092E-02 + RMS gradient = 4.704E-03 + Gradient time: CPU 104.63 s wall 6.58 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.574674 G.B = -0.003645 + IRC --- bisector search: b = 0.016083 E = -384.574685 G.B = 0.002375 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.714095185271934E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3910698197 -1.1523290527 0.4380678971 + 2 O -2.6607442404 -0.2312348569 -0.5371945072 + 3 H -3.0470754096 -0.9567552071 1.1188292170 + 4 H -1.8520546602 0.7150291848 -0.3068623739 + 5 C -0.9725981076 1.5665003495 -0.0031617572 + 6 C 0.2221737694 0.7873748297 0.4798441676 + 7 C 0.8275903448 -0.1053825614 -0.5968724348 + 8 C 2.0480280299 -0.8742286062 -0.1189792791 + 9 O 3.1107709089 -0.0349069363 0.2953821136 + 10 H -0.8242801162 2.1052294323 -0.9409165860 + 11 H -1.4536403926 2.1895601374 0.7518113865 + 12 H -0.0737120988 0.1696126908 1.3342504921 + 13 H 0.9915229289 1.4714855043 0.8565441742 + 14 H 0.0765381709 -0.8206864528 -0.9432397551 + 15 H 1.1027178935 0.5031436311 -1.4674684470 + 16 H 1.7898238294 -1.4749822365 0.7555987809 + 17 H 2.3818942971 -1.5655808101 -0.9018440824 + 18 H 3.4184399192 0.4607069721 -0.4651209627 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.96315824 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6483 shell pairs + There are 35255 function pairs ( 44394 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5746862846 1.10e-05 + 2 -384.5746916902 1.91e-06 + 3 -384.5746920504 6.89e-07 + 4 -384.5746920833 5.93e-07 + 5 -384.5746920977 2.01e-07 + 6 -384.5746921014 9.26e-08 + 7 -384.5746921029 4.51e-08 + 8 -384.5746921035 2.43e-08 + 9 -384.5746921037 1.72e-08 + 10 -384.5746921038 9.86e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 307.75s wall 19.00s + = 0.757920326 + SCF energy in the final basis set = -384.5746921038 + Total energy in the final basis set = -384.5746921038 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3337 -19.3229 -19.2443 -10.3231 -10.2898 -10.2807 -10.2767 -1.2655 + -1.1228 -0.9778 -0.9000 -0.8235 -0.7337 -0.6853 -0.6417 -0.6047 + -0.5872 -0.5527 -0.5478 -0.5386 -0.5190 -0.4903 -0.4550 -0.4405 + -0.4310 -0.4177 -0.4028 -0.3873 -0.3584 -0.3267 + -- Virtual -- + 0.0974 0.1101 0.1302 0.1514 0.1526 0.1618 0.1841 0.1997 + 0.2013 0.2082 0.2106 0.2204 0.2499 0.2718 0.2851 0.2961 + 0.3156 0.3187 0.3346 0.3546 0.3833 0.3917 0.4150 0.4349 + 0.4449 0.4566 0.4616 0.4696 0.4826 0.4953 0.5009 0.5048 + 0.5193 0.5240 0.5284 0.5393 0.5463 0.5544 0.5614 0.5786 + 0.5909 0.6010 0.6246 0.6434 0.6539 0.6637 0.6705 0.6940 + 0.7201 0.7366 0.7501 0.7729 0.7958 0.8419 0.8729 0.8963 + 0.9044 0.9175 0.9470 0.9566 0.9682 0.9790 1.0502 1.0669 + 1.0883 1.1107 1.1646 1.2045 1.2228 1.2291 1.2471 1.2595 + 1.2766 1.2909 1.2951 1.3225 1.3736 1.4125 1.4606 1.4781 + 1.5413 1.5573 1.5892 1.6277 1.6418 1.6559 1.6641 1.6693 + 1.6810 1.6921 1.7220 1.7329 1.7430 1.7636 1.8107 1.8258 + 1.8445 1.8500 1.8855 1.8947 1.9156 1.9336 1.9553 1.9660 + 1.9918 2.0151 2.0418 2.0615 2.0721 2.1236 2.1329 2.1530 + 2.1752 2.1871 2.2178 2.2548 2.2931 2.3236 2.3318 2.3418 + 2.3772 2.3849 2.3934 2.4131 2.4222 2.4766 2.5019 2.5143 + 2.5409 2.5488 2.5669 2.5765 2.6130 2.6359 2.6481 2.6752 + 2.6819 2.6981 2.7147 2.7390 2.7493 2.7603 2.7747 2.7863 + 2.7951 2.8084 2.8217 2.8484 2.8827 2.8921 2.9081 2.9542 + 2.9773 3.0115 3.0207 3.0879 3.1279 3.1402 3.1511 3.1618 + 3.1720 3.2189 3.2341 3.2431 3.2986 3.3069 3.3274 3.3330 + 3.3764 3.3930 3.4171 3.4394 3.4691 3.4871 3.5182 3.5320 + 3.5575 3.5945 3.6015 3.6259 3.6713 3.6949 3.7909 3.8047 + 3.8251 3.8345 3.9453 3.9565 3.9737 3.9896 4.0403 4.0651 + 4.1091 4.1449 4.2113 4.2409 4.2587 4.3262 4.3757 4.4531 + 4.5142 4.5928 4.6239 4.6452 4.6762 4.7440 4.7767 4.8102 + 4.8306 4.8599 4.8790 4.9431 4.9609 5.0787 5.1291 5.3008 + 5.3533 5.3990 5.4395 5.5401 5.5642 5.5680 5.8395 5.8775 + 5.8911 6.0091 6.0473 6.1499 6.2081 6.3397 6.3935 6.4137 + 6.4555 6.4580 6.4906 6.5503 6.7804 6.8029 6.8430 6.8774 + 7.0640 7.1251 7.2082 7.2383 7.3505 8.3561 22.4164 22.5171 + 22.5863 22.6131 43.5098 43.8734 43.8936 + + Beta MOs + -- Occupied -- +-19.3308 -19.3084 -19.2442 -10.3231 -10.2841 -10.2808 -10.2766 -1.2466 + -1.1227 -0.9490 -0.8955 -0.8161 -0.7265 -0.6804 -0.6302 -0.5868 + -0.5783 -0.5445 -0.5368 -0.5270 -0.5104 -0.4821 -0.4504 -0.4360 + -0.4226 -0.4048 -0.3818 -0.3701 -0.3567 + -- Virtual -- + -0.0515 0.0991 0.1105 0.1335 0.1529 0.1532 0.1684 0.1878 + 0.2008 0.2026 0.2087 0.2111 0.2213 0.2503 0.2741 0.2879 + 0.3000 0.3161 0.3213 0.3369 0.3613 0.3847 0.3938 0.4162 + 0.4366 0.4456 0.4596 0.4638 0.4704 0.4860 0.5008 0.5029 + 0.5111 0.5212 0.5289 0.5341 0.5403 0.5511 0.5585 0.5639 + 0.5811 0.5941 0.6022 0.6275 0.6459 0.6548 0.6650 0.6736 + 0.6947 0.7209 0.7405 0.7529 0.7763 0.7997 0.8433 0.8769 + 0.8973 0.9067 0.9193 0.9511 0.9606 0.9719 0.9814 1.0513 + 1.0685 1.0939 1.1126 1.1671 1.2065 1.2261 1.2306 1.2512 + 1.2633 1.2786 1.2926 1.2983 1.3321 1.3746 1.4163 1.4686 + 1.4784 1.5419 1.5590 1.5946 1.6304 1.6433 1.6610 1.6658 + 1.6719 1.6844 1.6938 1.7253 1.7395 1.7451 1.7744 1.8131 + 1.8335 1.8468 1.8512 1.8880 1.9001 1.9199 1.9350 1.9579 + 1.9698 1.9934 2.0165 2.0435 2.0671 2.0740 2.1280 2.1406 + 2.1555 2.1822 2.1905 2.2233 2.2594 2.3001 2.3254 2.3375 + 2.3432 2.3792 2.3872 2.4034 2.4164 2.4267 2.4814 2.5038 + 2.5160 2.5426 2.5531 2.5686 2.5800 2.6161 2.6396 2.6501 + 2.6777 2.6855 2.7044 2.7210 2.7416 2.7515 2.7644 2.7782 + 2.7884 2.7997 2.8118 2.8245 2.8523 2.8853 2.8986 2.9167 + 2.9552 2.9855 3.0137 3.0244 3.0920 3.1372 3.1524 3.1581 + 3.1710 3.1771 3.2241 3.2372 3.2458 3.3024 3.3113 3.3319 + 3.3353 3.3787 3.3976 3.4200 3.4424 3.4725 3.4941 3.5266 + 3.5350 3.5622 3.6012 3.6036 3.6294 3.6736 3.6989 3.7959 + 3.8084 3.8291 3.8377 3.9483 3.9650 3.9758 3.9911 4.0429 + 4.0732 4.1114 4.1533 4.2152 4.2444 4.2672 4.3334 4.3795 + 4.4559 4.5198 4.5963 4.6263 4.6465 4.6782 4.7447 4.7793 + 4.8179 4.8388 4.8685 4.8926 4.9535 4.9631 5.0957 5.1327 + 5.3340 5.3537 5.4108 5.4396 5.5579 5.5646 5.5829 5.8397 + 5.8776 5.9195 6.0092 6.0582 6.1822 6.2180 6.3697 6.3937 + 6.4481 6.4653 6.4719 6.5187 6.5505 6.7805 6.8420 6.8525 + 6.8776 7.0641 7.1529 7.2197 7.2384 7.3644 8.3652 22.4229 + 22.5192 22.5863 22.6132 43.5161 43.8736 43.9052 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.270527 0.104026 + 2 O -0.234810 0.511324 + 3 H 0.339706 -0.002928 + 4 H 0.236729 -0.034947 + 5 C -0.378403 0.409701 + 6 C -0.147403 -0.018294 + 7 C -0.259249 0.004827 + 8 C 0.014074 -0.000744 + 9 O -0.476152 0.000748 + 10 H 0.124386 -0.004326 + 11 H 0.134598 -0.005565 + 12 H 0.091837 0.006178 + 13 H 0.115087 0.029942 + 14 H 0.123514 0.000229 + 15 H 0.089384 -0.000299 + 16 H 0.092074 0.000049 + 17 H 0.097848 0.000062 + 18 H 0.307308 0.000017 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -0.7072 Y 0.8435 Z 0.2400 + Tot 1.1266 + Quadrupole Moments (Debye-Ang) + XX -45.4293 XY 1.1139 YY -43.5989 + XZ -11.7212 YZ -2.0010 ZZ -42.3557 + Octopole Moments (Debye-Ang^2) + XXX -29.3175 XXY 1.7035 XYY 0.2849 + YYY -3.2651 XXZ 1.1831 XYZ 2.4763 + YYZ 1.0590 XZZ -7.7044 YZZ -3.0591 + ZZZ 4.4674 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1082.4003 XXXY 70.3544 XXYY -222.1370 + XYYY 9.3653 YYYY -294.5801 XXXZ -132.2204 + XXYZ -20.4723 XYYZ -5.3242 YYYZ -3.3836 + XXZZ -182.6461 XYZZ 9.1487 YYZZ -62.4695 + XZZZ -13.7662 YZZZ -8.4453 ZZZZ -120.2718 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025973 0.0084433 -0.0004921 -0.0171452 0.0087957 0.0001037 + 2 0.0005373 0.0137938 0.0002330 -0.0206518 0.0079003 -0.0006936 + 3 0.0015903 0.0008735 -0.0008827 -0.0041362 0.0030988 -0.0000413 + 7 8 9 10 11 12 + 1 0.0000626 -0.0000004 -0.0001822 -0.0009256 -0.0014541 -0.0004011 + 2 -0.0001781 0.0000142 0.0002138 -0.0008422 -0.0004275 0.0002412 + 3 -0.0003323 0.0000420 0.0000548 -0.0014284 0.0007499 0.0000213 + 13 14 15 16 17 18 + 1 0.0006542 -0.0001237 0.0000679 -0.0000409 -0.0000718 0.0001123 + 2 -0.0002130 0.0000136 0.0000443 0.0000008 0.0000682 -0.0000543 + 3 0.0003476 0.0001084 -0.0001036 -0.0000058 0.0000545 -0.0000108 + Max gradient component = 2.065E-02 + RMS gradient = 4.651E-03 + Gradient time: CPU 104.68 s wall 6.58 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 2 E= -384.574692 |G|= 0.034176 S_lin= 0.1493 S_tot= 0.1493 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3971022632 -1.1535770992 0.4343742430 + 2 O -2.6803547518 -0.2632722161 -0.5392233841 + 3 H -3.0459324010 -0.9572963457 1.1208793236 + 4 H -1.8122332220 0.7629950069 -0.2972555334 + 5 C -0.9930269818 1.5481511410 -0.0103590017 + 6 C 0.2219328955 0.7889857662 0.4799400430 + 7 C 0.8274449506 -0.1049689543 -0.5961005876 + 8 C 2.0480289595 -0.8742615628 -0.1190767552 + 9 O 3.1111941029 -0.0354035953 0.2952548109 + 10 H -0.8221302654 2.1071855998 -0.9375990202 + 11 H -1.4502629926 2.1905530983 0.7500696501 + 12 H -0.0727806058 0.1690523959 1.3342009070 + 13 H 0.9900034111 1.4719801508 0.8557368991 + 14 H 0.0768254468 -0.8207179266 -0.9434914915 + 15 H 1.1025600928 0.5030407242 -1.4672278157 + 16 H 1.7899188207 -1.4749840934 0.7556122076 + 17 H 2.3820610524 -1.5657392478 -0.9019706430 + 18 H 3.4181789984 0.4608331700 -0.4650958083 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.91852314 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6482 shell pairs + There are 35252 function pairs ( 44390 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5736750904 2.83e-04 + 2 -384.5791570250 1.49e-04 + 3 -384.5801700350 9.91e-05 + 4 -384.5807916732 4.12e-05 + 5 -384.5809618980 3.04e-05 + 6 -384.5810443279 6.61e-06 + 7 -384.5810545207 3.01e-06 + 8 -384.5810558160 1.43e-06 + 9 -384.5810562659 7.81e-07 + 10 -384.5810565062 5.30e-07 + 11 -384.5810566258 3.84e-07 + 12 -384.5810567097 2.25e-07 + 13 -384.5810567436 1.00e-07 + 14 -384.5810567476 3.79e-08 + 15 -384.5810567480 1.21e-08 + 16 -384.5810567480 4.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 532.81s wall 34.00s + = 0.755759676 + SCF energy in the final basis set = -384.5810567480 + Total energy in the final basis set = -384.5810567480 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3526 -19.3353 -19.2420 -10.3209 -10.2748 -10.2743 -10.2735 -1.2890 + -1.1205 -0.9836 -0.8944 -0.8186 -0.7302 -0.6820 -0.6523 -0.6117 + -0.5841 -0.5655 -0.5510 -0.5333 -0.5119 -0.4884 -0.4494 -0.4402 + -0.4296 -0.4163 -0.4008 -0.3949 -0.3564 -0.3411 + -- Virtual -- + 0.0938 0.1116 0.1340 0.1528 0.1543 0.1633 0.1873 0.2029 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2753 0.2866 0.2986 + 0.3189 0.3213 0.3384 0.3587 0.3842 0.3933 0.4144 0.4364 + 0.4463 0.4561 0.4596 0.4685 0.4876 0.5004 0.5028 0.5069 + 0.5222 0.5277 0.5336 0.5408 0.5481 0.5555 0.5613 0.5774 + 0.5935 0.6022 0.6238 0.6420 0.6558 0.6651 0.6684 0.6948 + 0.7224 0.7350 0.7479 0.7730 0.7992 0.8416 0.8755 0.8981 + 0.9089 0.9197 0.9464 0.9614 0.9706 0.9811 1.0531 1.0726 + 1.0897 1.1129 1.1695 1.2066 1.2221 1.2322 1.2482 1.2596 + 1.2790 1.2942 1.2967 1.3245 1.3766 1.4062 1.4763 1.4800 + 1.5437 1.5592 1.5956 1.6332 1.6437 1.6554 1.6647 1.6675 + 1.6836 1.6949 1.7212 1.7316 1.7472 1.7580 1.8127 1.8200 + 1.8449 1.8567 1.8860 1.8974 1.9145 1.9340 1.9607 1.9685 + 1.9937 2.0196 2.0426 2.0623 2.0742 2.1264 2.1358 2.1539 + 2.1736 2.1874 2.2140 2.2584 2.2985 2.3238 2.3251 2.3429 + 2.3785 2.3902 2.3983 2.4139 2.4296 2.4714 2.5038 2.5194 + 2.5408 2.5502 2.5725 2.5779 2.6144 2.6368 2.6484 2.6702 + 2.6787 2.6968 2.7161 2.7425 2.7525 2.7612 2.7774 2.7906 + 2.7971 2.8049 2.8203 2.8511 2.8762 2.8863 2.9039 2.9574 + 2.9717 3.0090 3.0217 3.0977 3.1037 3.1464 3.1543 3.1648 + 3.1758 3.2248 3.2387 3.2459 3.3011 3.3170 3.3322 3.3356 + 3.3792 3.3990 3.4244 3.4465 3.4816 3.4819 3.5224 3.5414 + 3.5662 3.5918 3.6049 3.6332 3.6777 3.6995 3.7922 3.8059 + 3.8293 3.8378 3.9503 3.9667 3.9789 3.9932 4.0393 4.0629 + 4.1137 4.1575 4.2185 4.2500 4.2720 4.3532 4.3878 4.4643 + 4.4994 4.6020 4.6252 4.6532 4.6797 4.7434 4.7725 4.7957 + 4.8229 4.8422 4.8454 4.9358 4.9654 5.0387 5.1333 5.2556 + 5.3555 5.3748 5.4418 5.5271 5.5664 5.5751 5.7613 5.8421 + 5.8796 6.0113 6.0653 6.1525 6.2072 6.3124 6.3958 6.3998 + 6.4508 6.4560 6.4718 6.5525 6.7669 6.7826 6.8369 6.8796 + 7.0661 7.1111 7.2255 7.2405 7.3596 8.4177 22.4486 22.5288 + 22.5876 22.6131 43.4954 43.8683 43.8768 + + Beta MOs + -- Occupied -- +-19.3482 -19.3185 -19.2420 -10.3209 -10.2748 -10.2735 -10.2706 -1.2659 + -1.1205 -0.9482 -0.8914 -0.8134 -0.7250 -0.6779 -0.6404 -0.5840 + -0.5792 -0.5485 -0.5323 -0.5311 -0.5060 -0.4803 -0.4442 -0.4306 + -0.4213 -0.4027 -0.3889 -0.3759 -0.3541 + -- Virtual -- + -0.0526 0.0958 0.1118 0.1368 0.1537 0.1553 0.1718 0.1910 + 0.2037 0.2059 0.2116 0.2119 0.2224 0.2530 0.2768 0.2890 + 0.3011 0.3193 0.3234 0.3399 0.3641 0.3855 0.3949 0.4153 + 0.4376 0.4469 0.4601 0.4615 0.4691 0.4890 0.5037 0.5044 + 0.5136 0.5236 0.5297 0.5389 0.5434 0.5526 0.5589 0.5652 + 0.5796 0.5961 0.6032 0.6269 0.6455 0.6565 0.6666 0.6714 + 0.6955 0.7234 0.7393 0.7502 0.7752 0.8022 0.8431 0.8783 + 0.8989 0.9109 0.9215 0.9501 0.9652 0.9729 0.9829 1.0540 + 1.0737 1.0932 1.1149 1.1713 1.2085 1.2250 1.2336 1.2513 + 1.2626 1.2804 1.2958 1.2994 1.3383 1.3773 1.4109 1.4802 + 1.4877 1.5441 1.5608 1.5998 1.6348 1.6453 1.6611 1.6665 + 1.6687 1.6854 1.6965 1.7250 1.7365 1.7486 1.7683 1.8147 + 1.8280 1.8473 1.8576 1.8892 1.9033 1.9186 1.9350 1.9629 + 1.9716 1.9951 2.0207 2.0439 2.0685 2.0760 2.1314 2.1460 + 2.1559 2.1809 2.1920 2.2187 2.2625 2.3045 2.3258 2.3303 + 2.3443 2.3805 2.3917 2.4082 2.4169 2.4373 2.4761 2.5054 + 2.5212 2.5429 2.5535 2.5739 2.5810 2.6177 2.6414 2.6502 + 2.6726 2.6821 2.7025 2.7214 2.7444 2.7547 2.7646 2.7822 + 2.7923 2.8009 2.8103 2.8231 2.8551 2.8830 2.8885 2.9113 + 2.9585 2.9820 3.0124 3.0246 3.1001 3.1184 3.1519 3.1598 + 3.1748 3.1782 3.2282 3.2417 3.2479 3.3057 3.3196 3.3341 + 3.3379 3.3812 3.4016 3.4262 3.4495 3.4830 3.4897 3.5283 + 3.5436 3.5695 3.5959 3.6063 3.6354 3.6792 3.7026 3.7964 + 3.8091 3.8322 3.8405 3.9519 3.9731 3.9806 3.9943 4.0409 + 4.0692 4.1148 4.1629 4.2214 4.2522 4.2828 4.3580 4.3911 + 4.4680 4.5037 4.6046 4.6268 4.6543 4.6814 4.7448 4.7759 + 4.8090 4.8280 4.8517 4.8615 4.9525 4.9664 5.0577 5.1354 + 5.2982 5.3556 5.3893 5.4418 5.5514 5.5666 5.5943 5.7966 + 5.8422 5.8796 6.0113 6.0789 6.1887 6.2195 6.3509 6.3959 + 6.4426 6.4682 6.4686 6.5042 6.5526 6.7826 6.8188 6.8484 + 6.8797 7.0662 7.1445 7.2367 7.2408 7.3757 8.4293 22.4518 + 22.5310 22.5876 22.6132 43.5039 43.8747 43.8843 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.236594 0.154618 + 2 O -0.195761 0.616574 + 3 H 0.344327 -0.004359 + 4 H 0.192071 -0.027358 + 5 C -0.369030 0.251317 + 6 C -0.147345 -0.010344 + 7 C -0.255290 0.002447 + 8 C 0.016961 -0.000470 + 9 O -0.476357 0.000434 + 10 H 0.112849 -0.002372 + 11 H 0.123366 -0.002956 + 12 H 0.082483 0.003591 + 13 H 0.110791 0.018742 + 14 H 0.116432 0.000239 + 15 H 0.088632 -0.000173 + 16 H 0.089536 0.000038 + 17 H 0.095899 0.000020 + 18 H 0.307029 0.000010 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.2229 Y 0.3139 Z 0.2540 + Tot 1.2879 + Quadrupole Moments (Debye-Ang) + XX -43.9887 XY 2.1661 YY -43.9567 + XZ -11.7346 YZ -2.0810 ZZ -42.3619 + Octopole Moments (Debye-Ang^2) + XXX -34.4719 XXY -0.2530 XYY 0.1525 + YYY -4.4043 XXZ 1.0571 XYZ 2.5831 + YYZ 1.2451 XZZ -8.1778 YZZ -3.2967 + ZZZ 4.6220 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.3344 XXXY 75.3797 XXYY -221.8603 + XYYY 11.5745 YYYY -296.3947 XXXZ -131.5461 + XXYZ -21.0122 XYYZ -5.6043 YYYZ -3.6740 + XXZZ -181.7387 XYZZ 9.6460 YYZZ -62.9546 + XZZZ -14.1090 YZZZ -8.7123 ZZZZ -120.4934 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0031719 0.0155368 0.0006104 -0.0211560 0.0054217 0.0012121 + 2 0.0005907 0.0252669 0.0000755 -0.0266393 0.0015843 -0.0002772 + 3 0.0047472 0.0015737 -0.0030267 -0.0046706 0.0024596 0.0001266 + 7 8 9 10 11 12 + 1 -0.0001456 0.0000278 -0.0003403 -0.0013810 -0.0029665 -0.0009267 + 2 -0.0002498 0.0000375 0.0003793 -0.0006492 0.0002909 0.0003366 + 3 -0.0007673 0.0001948 0.0000639 -0.0038370 0.0023933 0.0001442 + 13 14 15 16 17 18 + 1 0.0009923 -0.0001891 0.0001128 -0.0000682 -0.0001261 0.0002136 + 2 -0.0008201 0.0000286 0.0000438 0.0000072 0.0001078 -0.0001134 + 3 0.0005954 0.0001613 -0.0001374 -0.0000518 0.0000574 -0.0000267 + Max gradient component = 2.664E-02 + RMS gradient = 6.353E-03 + Gradient time: CPU 104.17 s wall 6.55 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.574692 |G| = 0.034176 G.D1 = -0.034176 + IRC --- Point 2 E = -384.581057 |G| = 0.046682 G.D1 = -0.044337 + IRC --- Angle(G1/G2) = 18.24 Deg. Curvature = -0.0677 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.047541 + IRC --- chosen bisector length : B_len = 0.023771 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3967828074 -1.1534552872 0.4321849974 + 2 O -2.6837587571 -0.2687352476 -0.5395469248 + 3 H -3.0470228993 -0.9570899354 1.1224275681 + 4 H -1.8141572565 0.7616605906 -0.2980880418 + 5 C -0.9874220272 1.5559788053 -0.0088515330 + 6 C 0.2210227822 0.7884159907 0.4797844531 + 7 C 0.8276413978 -0.1049633648 -0.5958341982 + 8 C 2.0480048544 -0.8742769611 -0.1191936124 + 9 O 3.1112718671 -0.0354777299 0.2952641175 + 10 H -0.8220310520 2.1067594561 -0.9359956025 + 11 H -1.4494295908 2.1898092692 0.7489057500 + 12 H -0.0724584673 0.1690464032 1.3341030750 + 13 H 0.9899195523 1.4724300436 0.8556343612 + 14 H 0.0768425638 -0.8207264718 -0.9435027441 + 15 H 1.1025430661 0.5030549351 -1.4672313260 + 16 H 1.7899293327 -1.4749893087 0.7556495143 + 17 H 2.3820848610 -1.5657516763 -0.9019561334 + 18 H 3.4181278271 0.4608665010 -0.4650856768 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.86922235 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6480 shell pairs + There are 35224 function pairs ( 44350 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5810103053 4.14e-05 + 2 -384.5810835805 9.37e-06 + 3 -384.5810865134 9.56e-06 + 4 -384.5810890116 2.62e-06 + 5 -384.5810893579 6.82e-07 + 6 -384.5810894136 3.14e-07 + 7 -384.5810894304 1.69e-07 + 8 -384.5810894349 7.08e-08 + 9 -384.5810894362 4.49e-08 + 10 -384.5810894370 3.21e-08 + 11 -384.5810894375 2.07e-08 + 12 -384.5810894379 1.09e-08 + 13 -384.5810894379 5.29e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 403.83s wall 25.00s + = 0.755900538 + SCF energy in the final basis set = -384.5810894379 + Total energy in the final basis set = -384.5810894379 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3527 -19.3342 -19.2421 -10.3210 -10.2749 -10.2743 -10.2736 -1.2905 + -1.1206 -0.9814 -0.8946 -0.8188 -0.7302 -0.6818 -0.6523 -0.6117 + -0.5842 -0.5658 -0.5510 -0.5337 -0.5128 -0.4885 -0.4497 -0.4398 + -0.4299 -0.4163 -0.4007 -0.3939 -0.3564 -0.3397 + -- Virtual -- + 0.0936 0.1115 0.1347 0.1529 0.1544 0.1650 0.1878 0.2032 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2746 0.2870 0.2983 + 0.3189 0.3209 0.3382 0.3587 0.3843 0.3932 0.4146 0.4363 + 0.4463 0.4556 0.4592 0.4683 0.4870 0.4997 0.5026 0.5069 + 0.5221 0.5275 0.5326 0.5404 0.5479 0.5559 0.5616 0.5779 + 0.5941 0.6020 0.6234 0.6419 0.6558 0.6652 0.6680 0.6947 + 0.7224 0.7348 0.7488 0.7734 0.7989 0.8421 0.8759 0.8984 + 0.9086 0.9197 0.9460 0.9606 0.9704 0.9809 1.0533 1.0719 + 1.0908 1.1128 1.1694 1.2068 1.2224 1.2314 1.2490 1.2598 + 1.2791 1.2946 1.2974 1.3243 1.3772 1.4063 1.4759 1.4800 + 1.5436 1.5596 1.5936 1.6326 1.6432 1.6536 1.6643 1.6671 + 1.6833 1.6954 1.7209 1.7317 1.7474 1.7563 1.8119 1.8199 + 1.8463 1.8564 1.8859 1.8992 1.9146 1.9345 1.9603 1.9698 + 1.9940 2.0196 2.0432 2.0616 2.0733 2.1256 2.1377 2.1525 + 2.1745 2.1872 2.2148 2.2580 2.2971 2.3241 2.3268 2.3432 + 2.3790 2.3896 2.3976 2.4139 2.4282 2.4732 2.5044 2.5204 + 2.5415 2.5502 2.5727 2.5773 2.6160 2.6372 2.6468 2.6708 + 2.6784 2.6958 2.7165 2.7432 2.7530 2.7622 2.7777 2.7899 + 2.7976 2.8051 2.8206 2.8519 2.8780 2.8876 2.9052 2.9573 + 2.9728 3.0101 3.0215 3.0958 3.1058 3.1464 3.1532 3.1624 + 3.1749 3.2236 3.2386 3.2457 3.2994 3.3156 3.3328 3.3364 + 3.3794 3.3989 3.4241 3.4447 3.4802 3.4817 3.5192 3.5401 + 3.5669 3.5931 3.6058 3.6314 3.6774 3.7003 3.7889 3.8042 + 3.8271 3.8376 3.9507 3.9613 3.9787 3.9934 4.0407 4.0622 + 4.1136 4.1575 4.2186 4.2484 4.2781 4.3486 4.3874 4.4625 + 4.5099 4.6004 4.6272 4.6525 4.6814 4.7443 4.7742 4.7951 + 4.8248 4.8405 4.8428 4.9380 4.9651 5.0339 5.1335 5.2533 + 5.3554 5.3721 5.4418 5.5288 5.5664 5.5801 5.7536 5.8419 + 5.8795 6.0112 6.0655 6.1603 6.2065 6.3113 6.3957 6.4026 + 6.4526 6.4593 6.4728 6.5524 6.7649 6.7826 6.8376 6.8795 + 7.0661 7.1156 7.2302 7.2405 7.3652 8.4351 22.4489 22.5287 + 22.5877 22.6142 43.4989 43.8687 43.8773 + + Beta MOs + -- Occupied -- +-19.3483 -19.3176 -19.2420 -10.3210 -10.2749 -10.2736 -10.2705 -1.2675 + -1.1205 -0.9463 -0.8916 -0.8136 -0.7250 -0.6778 -0.6403 -0.5841 + -0.5792 -0.5486 -0.5326 -0.5313 -0.5069 -0.4805 -0.4448 -0.4312 + -0.4214 -0.4026 -0.3872 -0.3746 -0.3542 + -- Virtual -- + -0.0522 0.0955 0.1117 0.1373 0.1536 0.1554 0.1732 0.1920 + 0.2040 0.2062 0.2116 0.2119 0.2224 0.2529 0.2763 0.2894 + 0.3009 0.3192 0.3231 0.3398 0.3643 0.3856 0.3949 0.4155 + 0.4374 0.4470 0.4596 0.4611 0.4689 0.4887 0.5039 0.5041 + 0.5134 0.5236 0.5296 0.5379 0.5426 0.5518 0.5590 0.5650 + 0.5801 0.5968 0.6031 0.6265 0.6453 0.6566 0.6666 0.6710 + 0.6954 0.7233 0.7392 0.7512 0.7755 0.8019 0.8436 0.8787 + 0.8991 0.9106 0.9214 0.9497 0.9643 0.9729 0.9827 1.0541 + 1.0730 1.0944 1.1148 1.1712 1.2086 1.2252 1.2328 1.2521 + 1.2628 1.2804 1.2961 1.3001 1.3380 1.3780 1.4112 1.4802 + 1.4872 1.5440 1.5612 1.5979 1.6344 1.6449 1.6597 1.6661 + 1.6683 1.6852 1.6969 1.7250 1.7364 1.7488 1.7664 1.8140 + 1.8272 1.8485 1.8572 1.8891 1.9046 1.9192 1.9354 1.9626 + 1.9729 1.9954 2.0207 2.0445 2.0677 2.0752 2.1305 2.1476 + 2.1545 2.1825 2.1917 2.2194 2.2621 2.3038 2.3258 2.3318 + 2.3447 2.3809 2.3912 2.4079 2.4169 2.4353 2.4778 2.5060 + 2.5219 2.5436 2.5539 2.5739 2.5805 2.6190 2.6420 2.6485 + 2.6733 2.6816 2.7020 2.7213 2.7451 2.7551 2.7658 2.7825 + 2.7916 2.8017 2.8101 2.8234 2.8559 2.8852 2.8892 2.9128 + 2.9584 2.9832 3.0132 3.0247 3.0984 3.1205 3.1531 3.1582 + 3.1721 3.1768 3.2275 3.2417 3.2473 3.3038 3.3182 3.3348 + 3.3384 3.3813 3.4017 3.4260 3.4478 3.4816 3.4897 3.5250 + 3.5423 3.5701 3.5973 3.6071 3.6335 3.6788 3.7035 3.7932 + 3.8075 3.8301 3.8401 3.9524 3.9679 3.9802 3.9945 4.0425 + 4.0682 4.1148 4.1630 4.2212 4.2507 4.2888 4.3538 4.3905 + 4.4659 4.5141 4.6030 4.6289 4.6535 4.6832 4.7458 4.7782 + 4.8082 4.8298 4.8508 4.8576 4.9550 4.9662 5.0524 5.1356 + 5.2956 5.3555 5.3866 5.4418 5.5535 5.5666 5.5995 5.7884 + 5.8420 5.8795 6.0112 6.0793 6.1962 6.2186 6.3500 6.3958 + 6.4453 6.4704 6.4719 6.5045 6.5525 6.7826 6.8170 6.8491 + 6.8796 7.0662 7.1486 7.2395 7.2421 7.3813 8.4467 22.4520 + 22.5310 22.5877 22.6143 43.5075 43.8744 43.8852 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.235327 0.156866 + 2 O -0.198212 0.612287 + 3 H 0.344385 -0.004502 + 4 H 0.191932 -0.028755 + 5 C -0.370676 0.254914 + 6 C -0.147019 -0.010705 + 7 C -0.255669 0.002507 + 8 C 0.017077 -0.000481 + 9 O -0.476242 0.000445 + 10 H 0.114083 -0.002615 + 11 H 0.124533 -0.003113 + 12 H 0.083063 0.003686 + 13 H 0.110211 0.019306 + 14 H 0.116557 0.000264 + 15 H 0.088757 -0.000175 + 16 H 0.089466 0.000039 + 17 H 0.096085 0.000022 + 18 H 0.306995 0.000011 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.2127 Y 0.3206 Z 0.2622 + Tot 1.2815 + Quadrupole Moments (Debye-Ang) + XX -44.0369 XY 2.1355 YY -43.9370 + XZ -11.7734 YZ -2.0894 ZZ -42.3517 + Octopole Moments (Debye-Ang^2) + XXX -34.3277 XXY -0.2174 XYY 0.0971 + YYY -4.3853 XXZ 1.1557 XYZ 2.5822 + YYZ 1.2300 XZZ -8.1806 YZZ -3.2734 + ZZZ 4.6423 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1072.2804 XXXY 74.9470 XXYY -221.8993 + XYYY 11.1683 YYYY -297.0235 XXXZ -131.9864 + XXYZ -21.0487 XYYZ -5.6385 YYYZ -3.8084 + XXZZ -181.8127 XYZZ 9.4867 YYZZ -63.0179 + XZZZ -14.2528 YZZZ -8.8596 ZZZZ -120.3566 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051239 0.0146359 -0.0017952 -0.0229549 0.0098749 -0.0007291 + 2 0.0019710 0.0215998 0.0010226 -0.0286778 0.0098736 -0.0019172 + 3 -0.0000976 0.0036606 -0.0007984 -0.0051735 0.0036161 -0.0002842 + 7 8 9 10 11 12 + 1 0.0003466 -0.0000518 -0.0003300 -0.0022504 -0.0022641 -0.0005077 + 2 -0.0002837 0.0000018 0.0004139 -0.0026013 -0.0018161 0.0003972 + 3 -0.0003301 -0.0000903 0.0001113 -0.0015687 0.0003970 -0.0000266 + 13 14 15 16 17 18 + 1 0.0010446 -0.0002887 0.0001231 -0.0000879 -0.0000994 0.0002100 + 2 -0.0000425 -0.0000153 0.0000826 -0.0000082 0.0001152 -0.0001156 + 3 0.0006022 0.0001580 -0.0002383 0.0000033 0.0001004 -0.0000411 + Max gradient component = 2.868E-02 + RMS gradient = 6.587E-03 + Gradient time: CPU 104.46 s wall 6.57 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.581057 G.B = -0.007398 + IRC --- bisector search: b = 0.023771 E = -384.581089 G.B = 0.004579 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.459936183282922E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3969060618 -1.1535022855 0.4330296657 + 2 O -2.6824454027 -0.2666274669 -0.5394220943 + 3 H -3.0466021565 -0.9571695739 1.1218302148 + 4 H -1.8134149136 0.7621754434 -0.2977668382 + 5 C -0.9895845656 1.5529586873 -0.0094331540 + 6 C 0.2213739278 0.7886358250 0.4798444838 + 7 C 0.8275656033 -0.1049655214 -0.5959369782 + 8 C 2.0480141548 -0.8742710200 -0.1191485259 + 9 O 3.1112418636 -0.0354491269 0.2952605268 + 10 H -0.8220693312 2.1069238735 -0.9366142430 + 11 H -1.4497511390 2.1900962580 0.7493548131 + 12 H -0.0725827568 0.1690487154 1.3341408212 + 13 H 0.9899519072 1.4722564632 0.8556739230 + 14 H 0.0768359596 -0.8207231749 -0.9434984026 + 15 H 1.1025496354 0.5030494521 -1.4672299717 + 16 H 1.7899252769 -1.4749872965 0.7556351204 + 17 H 2.3820756750 -1.5657468810 -0.9019617315 + 18 H 3.4181475703 0.4608536410 -0.4650895858 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.88815718 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000109 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6481 shell pairs + There are 35245 function pairs ( 44380 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5810987503 1.60e-05 + 2 -384.5811096362 3.63e-06 + 3 -384.5811100670 3.73e-06 + 4 -384.5811104473 1.00e-06 + 5 -384.5811104986 2.66e-07 + 6 -384.5811105068 1.24e-07 + 7 -384.5811105093 6.86e-08 + 8 -384.5811105100 2.74e-08 + 9 -384.5811105102 1.72e-08 + 10 -384.5811105102 1.23e-08 + 11 -384.5811105103 8.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 338.69s wall 21.00s + = 0.755844873 + SCF energy in the final basis set = -384.5811105103 + Total energy in the final basis set = -384.5811105103 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3527 -19.3346 -19.2421 -10.3210 -10.2749 -10.2743 -10.2736 -1.2899 + -1.1205 -0.9823 -0.8945 -0.8187 -0.7302 -0.6819 -0.6523 -0.6117 + -0.5842 -0.5657 -0.5510 -0.5335 -0.5125 -0.4885 -0.4496 -0.4399 + -0.4298 -0.4163 -0.4008 -0.3943 -0.3564 -0.3402 + -- Virtual -- + 0.0937 0.1116 0.1344 0.1529 0.1543 0.1643 0.1876 0.2031 + 0.2042 0.2110 0.2114 0.2218 0.2526 0.2749 0.2868 0.2984 + 0.3189 0.3211 0.3383 0.3587 0.3843 0.3932 0.4145 0.4364 + 0.4463 0.4558 0.4594 0.4683 0.4873 0.5000 0.5026 0.5069 + 0.5221 0.5276 0.5330 0.5406 0.5480 0.5558 0.5614 0.5777 + 0.5939 0.6021 0.6236 0.6420 0.6558 0.6652 0.6682 0.6947 + 0.7224 0.7349 0.7485 0.7732 0.7990 0.8420 0.8757 0.8983 + 0.9087 0.9197 0.9461 0.9609 0.9705 0.9809 1.0532 1.0722 + 1.0904 1.1129 1.1694 1.2067 1.2223 1.2317 1.2487 1.2597 + 1.2791 1.2944 1.2972 1.3244 1.3770 1.4063 1.4761 1.4800 + 1.5436 1.5594 1.5944 1.6328 1.6434 1.6543 1.6645 1.6673 + 1.6834 1.6952 1.7210 1.7316 1.7473 1.7569 1.8122 1.8199 + 1.8458 1.8565 1.8860 1.8985 1.9146 1.9343 1.9605 1.9693 + 1.9939 2.0196 2.0430 2.0619 2.0737 2.1259 2.1369 2.1530 + 2.1741 2.1873 2.2145 2.2582 2.2976 2.3241 2.3261 2.3431 + 2.3788 2.3898 2.3979 2.4139 2.4287 2.4725 2.5042 2.5200 + 2.5412 2.5502 2.5726 2.5775 2.6154 2.6371 2.6474 2.6706 + 2.6785 2.6962 2.7163 2.7429 2.7528 2.7618 2.7776 2.7902 + 2.7974 2.8050 2.8205 2.8516 2.8773 2.8871 2.9046 2.9574 + 2.9724 3.0097 3.0216 3.0966 3.1050 3.1465 3.1537 3.1633 + 3.1752 3.2241 3.2386 3.2457 3.3000 3.3161 3.3326 3.3361 + 3.3793 3.3990 3.4242 3.4454 3.4808 3.4817 3.5205 3.5406 + 3.5666 3.5926 3.6054 3.6321 3.6775 3.7000 3.7902 3.8048 + 3.8279 3.8377 3.9506 3.9634 3.9787 3.9933 4.0402 4.0625 + 4.1136 4.1574 4.2186 4.2490 4.2758 4.3503 4.3875 4.4632 + 4.5058 4.6010 4.6264 4.6527 4.6808 4.7440 4.7736 4.7953 + 4.8240 4.8413 4.8436 4.9371 4.9652 5.0357 5.1334 5.2542 + 5.3554 5.3731 5.4418 5.5282 5.5664 5.5782 5.7565 5.8420 + 5.8795 6.0113 6.0656 6.1573 6.2066 6.3117 6.3957 6.4015 + 6.4520 6.4580 6.4724 6.5525 6.7657 6.7826 6.8373 6.8795 + 7.0661 7.1139 7.2284 7.2405 7.3630 8.4284 22.4487 22.5287 + 22.5877 22.6138 43.4976 43.8685 43.8770 + + Beta MOs + -- Occupied -- +-19.3482 -19.3179 -19.2420 -10.3210 -10.2749 -10.2735 -10.2705 -1.2669 + -1.1205 -0.9470 -0.8915 -0.8135 -0.7250 -0.6778 -0.6403 -0.5841 + -0.5792 -0.5485 -0.5325 -0.5312 -0.5065 -0.4804 -0.4446 -0.4310 + -0.4213 -0.4026 -0.3879 -0.3751 -0.3542 + -- Virtual -- + -0.0524 0.0956 0.1118 0.1371 0.1536 0.1554 0.1727 0.1916 + 0.2039 0.2061 0.2116 0.2119 0.2224 0.2529 0.2765 0.2893 + 0.3010 0.3192 0.3232 0.3399 0.3642 0.3856 0.3949 0.4155 + 0.4375 0.4470 0.4598 0.4612 0.4690 0.4889 0.5038 0.5042 + 0.5135 0.5236 0.5297 0.5383 0.5429 0.5521 0.5590 0.5651 + 0.5799 0.5965 0.6031 0.6267 0.6454 0.6566 0.6666 0.6712 + 0.6955 0.7233 0.7393 0.7508 0.7754 0.8020 0.8434 0.8786 + 0.8991 0.9107 0.9214 0.9499 0.9647 0.9729 0.9828 1.0541 + 1.0733 1.0939 1.1148 1.1713 1.2086 1.2251 1.2331 1.2518 + 1.2627 1.2804 1.2960 1.2998 1.3381 1.3777 1.4111 1.4802 + 1.4873 1.5440 1.5610 1.5986 1.6345 1.6451 1.6603 1.6663 + 1.6684 1.6853 1.6968 1.7250 1.7364 1.7488 1.7671 1.8143 + 1.8275 1.8480 1.8574 1.8891 1.9041 1.9189 1.9353 1.9627 + 1.9724 1.9953 2.0207 2.0443 2.0680 2.0755 2.1308 2.1470 + 2.1551 2.1819 2.1918 2.2192 2.2622 2.3041 2.3258 2.3313 + 2.3445 2.3807 2.3914 2.4080 2.4169 2.4361 2.4772 2.5058 + 2.5216 2.5433 2.5538 2.5739 2.5807 2.6185 2.6418 2.6491 + 2.6730 2.6818 2.7022 2.7214 2.7448 2.7550 2.7653 2.7824 + 2.7919 2.8013 2.8101 2.8233 2.8556 2.8844 2.8889 2.9122 + 2.9584 2.9827 3.0130 3.0247 3.0990 3.1197 3.1527 3.1589 + 3.1731 3.1772 3.2278 3.2418 3.2474 3.3045 3.3188 3.3346 + 3.3382 3.3812 3.4017 3.4261 3.4485 3.4822 3.4897 3.5263 + 3.5428 3.5699 3.5968 3.6068 3.6342 3.6790 3.7031 3.7944 + 3.8081 3.8309 3.8402 3.9522 3.9699 3.9803 3.9944 4.0419 + 4.0685 4.1148 4.1630 4.2213 4.2513 4.2865 4.3554 4.3907 + 4.4666 4.5101 4.6036 4.6281 4.6538 4.6825 4.7454 4.7773 + 4.8085 4.8291 4.8511 4.8591 4.9541 4.9663 5.0544 5.1356 + 5.2966 5.3556 5.3876 5.4418 5.5527 5.5666 5.5975 5.7916 + 5.8421 5.8796 6.0113 6.0794 6.1933 6.2188 6.3503 6.3958 + 6.4443 6.4697 6.4705 6.5044 6.5525 6.7826 6.8177 6.8488 + 6.8797 7.0662 7.1470 7.2387 7.2413 7.3791 8.4400 22.4519 + 22.5310 22.5877 22.6138 43.5061 43.8745 43.8849 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.235819 0.156006 + 2 O -0.197270 0.613935 + 3 H 0.344371 -0.004447 + 4 H 0.191994 -0.028209 + 5 C -0.370024 0.253516 + 6 C -0.147149 -0.010563 + 7 C -0.255522 0.002483 + 8 C 0.017033 -0.000477 + 9 O -0.476286 0.000441 + 10 H 0.113598 -0.002521 + 11 H 0.124075 -0.003051 + 12 H 0.082836 0.003649 + 13 H 0.110432 0.019087 + 14 H 0.116508 0.000255 + 15 H 0.088708 -0.000174 + 16 H 0.089493 0.000038 + 17 H 0.096013 0.000021 + 18 H 0.307008 0.000011 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.2167 Y 0.3180 Z 0.2591 + Tot 1.2840 + Quadrupole Moments (Debye-Ang) + XX -44.0181 XY 2.1474 YY -43.9446 + XZ -11.7585 YZ -2.0862 ZZ -42.3556 + Octopole Moments (Debye-Ang^2) + XXX -34.3841 XXY -0.2313 XYY 0.1182 + YYY -4.3926 XXZ 1.1179 XYZ 2.5827 + YYZ 1.2358 XZZ -8.1798 YZZ -3.2824 + ZZZ 4.6345 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.9131 XXXY 75.1147 XXYY -221.8834 + XYYY 11.3251 YYYY -296.7797 XXXZ -131.8170 + XXYZ -21.0348 XYYZ -5.6253 YYYZ -3.7567 + XXZZ -181.7834 XYZZ 9.5483 YYZZ -62.9931 + XZZZ -14.1974 YZZZ -8.8029 ZZZZ -120.4090 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0043824 0.0149757 -0.0008748 -0.0222880 0.0081999 0.0000165 + 2 0.0014305 0.0230155 0.0006601 -0.0279157 0.0067041 -0.0012858 + 3 0.0017721 0.0028464 -0.0016507 -0.0049895 0.0031870 -0.0001272 + 7 8 9 10 11 12 + 1 0.0001570 -0.0000211 -0.0003340 -0.0019175 -0.0025424 -0.0006693 + 2 -0.0002704 0.0000154 0.0004006 -0.0018477 -0.0010032 0.0003739 + 3 -0.0004988 0.0000197 0.0000930 -0.0024533 0.0011714 0.0000396 + 13 14 15 16 17 18 + 1 0.0010252 -0.0002502 0.0001191 -0.0000803 -0.0001097 0.0002115 + 2 -0.0003419 0.0000016 0.0000676 -0.0000023 0.0001124 -0.0001147 + 3 0.0006001 0.0001593 -0.0001994 -0.0000180 0.0000838 -0.0000356 + Max gradient component = 2.792E-02 + RMS gradient = 6.441E-03 + Gradient time: CPU 104.36 s wall 6.56 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 3 E= -384.581111 |G|= 0.047332 S_lin= 0.2968 S_tot= 0.2977 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4042554155 -1.1559012949 0.4300577677 + 2 O -2.7075601084 -0.3052250903 -0.5441955919 + 3 H -3.0451350853 -0.9582765271 1.1245984172 + 4 H -1.7760373112 0.8089907873 -0.2893993841 + 5 C -1.0033360326 1.5417157907 -0.0147778755 + 6 C 0.2213462205 0.7907921633 0.4800578215 + 7 C 0.8273023660 -0.1045120142 -0.5951004623 + 8 C 2.0480494801 -0.8742969245 -0.1191815551 + 9 O 3.1118020039 -0.0361209189 0.2951045607 + 10 H -0.8188536886 2.1100224821 -0.9324999549 + 11 H -1.4454874645 2.1917787016 0.7473903924 + 12 H -0.0714603432 0.1684216526 1.3340744810 + 13 H 0.9882326612 1.4728297806 0.8546675998 + 14 H 0.0772556330 -0.8207259029 -0.9437655275 + 15 H 1.1023498324 0.5029360956 -1.4668956319 + 16 H 1.7900599483 -1.4749835068 0.7556652554 + 17 H 2.3822596216 -1.5659353169 -0.9021023193 + 18 H 3.4177929292 0.4610460546 -0.4650299496 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.71576644 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6477 shell pairs + There are 35215 function pairs ( 44340 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5818616924 2.59e-04 + 2 -384.5861032041 1.11e-04 + 3 -384.5867278372 7.71e-05 + 4 -384.5870473499 2.99e-05 + 5 -384.5871251045 2.17e-05 + 6 -384.5871617554 4.72e-06 + 7 -384.5871669694 2.33e-06 + 8 -384.5871678296 1.22e-06 + 9 -384.5871682196 7.50e-07 + 10 -384.5871684968 5.18e-07 + 11 -384.5871686445 3.89e-07 + 12 -384.5871687438 2.27e-07 + 13 -384.5871687808 9.47e-08 + 14 -384.5871687844 3.65e-08 + 15 -384.5871687847 1.19e-08 + 16 -384.5871687847 4.35e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 527.88s wall 33.00s + = 0.754491260 + SCF energy in the final basis set = -384.5871687847 + Total energy in the final basis set = -384.5871687847 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3662 -19.3407 -19.2406 -10.3196 -10.2716 -10.2709 -10.2616 -1.3090 + -1.1191 -0.9851 -0.8911 -0.8161 -0.7285 -0.6800 -0.6615 -0.6154 + -0.5824 -0.5780 -0.5505 -0.5302 -0.5082 -0.4889 -0.4499 -0.4383 + -0.4262 -0.4139 -0.4000 -0.3966 -0.3592 -0.3500 + -- Virtual -- + 0.0911 0.1126 0.1375 0.1535 0.1560 0.1685 0.1903 0.2051 + 0.2065 0.2114 0.2135 0.2229 0.2543 0.2775 0.2877 0.3003 + 0.3211 0.3232 0.3408 0.3621 0.3846 0.3940 0.4139 0.4375 + 0.4462 0.4534 0.4596 0.4686 0.4903 0.5016 0.5050 0.5086 + 0.5245 0.5287 0.5369 0.5439 0.5494 0.5566 0.5620 0.5771 + 0.5957 0.6031 0.6238 0.6421 0.6562 0.6641 0.6717 0.6957 + 0.7249 0.7338 0.7470 0.7722 0.8009 0.8424 0.8773 0.8993 + 0.9125 0.9209 0.9429 0.9629 0.9728 0.9824 1.0550 1.0759 + 1.0909 1.1142 1.1726 1.2071 1.2209 1.2337 1.2502 1.2594 + 1.2803 1.2958 1.2993 1.3284 1.3793 1.4025 1.4810 1.4957 + 1.5451 1.5598 1.5949 1.6363 1.6395 1.6529 1.6635 1.6696 + 1.6852 1.6976 1.7153 1.7307 1.7468 1.7514 1.8097 1.8163 + 1.8466 1.8621 1.8864 1.9058 1.9145 1.9346 1.9657 1.9720 + 1.9964 2.0240 2.0433 2.0611 2.0750 2.1272 2.1418 2.1552 + 2.1734 2.1870 2.2126 2.2589 2.3003 2.3184 2.3239 2.3427 + 2.3806 2.3929 2.4066 2.4124 2.4346 2.4668 2.5042 2.5235 + 2.5392 2.5511 2.5770 2.5791 2.6185 2.6345 2.6536 2.6632 + 2.6838 2.6944 2.7165 2.7459 2.7562 2.7634 2.7812 2.7917 + 2.7991 2.8027 2.8198 2.8531 2.8672 2.8872 2.9062 2.9593 + 2.9706 3.0029 3.0213 3.0837 3.1034 3.1439 3.1550 3.1581 + 3.1806 3.2285 3.2407 3.2545 3.2969 3.3206 3.3346 3.3392 + 3.3786 3.4020 3.4286 3.4479 3.4725 3.4877 3.5262 3.5482 + 3.5767 3.5903 3.6090 3.6375 3.6822 3.7086 3.7878 3.8082 + 3.8308 3.8404 3.9539 3.9635 3.9817 3.9957 4.0391 4.0608 + 4.1164 4.1725 4.2217 4.2587 4.2923 4.3749 4.4043 4.4870 + 4.5030 4.6126 4.6275 4.6614 4.6880 4.7414 4.7679 4.7858 + 4.8076 4.8243 4.8358 4.9308 4.9684 5.0068 5.1347 5.2189 + 5.3489 5.3569 5.4433 5.4886 5.5678 5.5938 5.6535 5.8432 + 5.8808 6.0127 6.0835 6.1754 6.2192 6.2902 6.3947 6.3975 + 6.4457 6.4560 6.4678 6.5538 6.7178 6.7840 6.8360 6.8809 + 7.0674 7.1063 7.2416 7.2525 7.3768 8.4907 22.4740 22.5527 + 22.5884 22.6136 43.4848 43.8484 43.8770 + + Beta MOs + -- Occupied -- +-19.3606 -19.3228 -19.2406 -10.3196 -10.2716 -10.2709 -10.2593 -1.2834 + -1.1191 -0.9458 -0.8891 -0.8126 -0.7248 -0.6766 -0.6484 -0.5827 + -0.5797 -0.5533 -0.5331 -0.5296 -0.5031 -0.4807 -0.4415 -0.4285 + -0.4223 -0.4017 -0.3926 -0.3777 -0.3525 + -- Virtual -- + -0.0508 0.0931 0.1128 0.1395 0.1539 0.1568 0.1770 0.1950 + 0.2056 0.2092 0.2125 0.2139 0.2234 0.2546 0.2785 0.2899 + 0.3020 0.3213 0.3249 0.3418 0.3668 0.3858 0.3955 0.4147 + 0.4384 0.4474 0.4580 0.4608 0.4694 0.4910 0.5042 0.5065 + 0.5148 0.5256 0.5300 0.5395 0.5472 0.5538 0.5590 0.5671 + 0.5789 0.5977 0.6041 0.6268 0.6463 0.6574 0.6660 0.6737 + 0.6965 0.7261 0.7385 0.7489 0.7738 0.8034 0.8438 0.8795 + 0.9000 0.9142 0.9227 0.9463 0.9663 0.9741 0.9839 1.0557 + 1.0766 1.0931 1.1162 1.1740 1.2089 1.2234 1.2350 1.2528 + 1.2615 1.2812 1.2977 1.3008 1.3454 1.3798 1.4083 1.4811 + 1.5098 1.5455 1.5618 1.5995 1.6374 1.6430 1.6565 1.6650 + 1.6706 1.6867 1.6990 1.7202 1.7334 1.7513 1.7572 1.8144 + 1.8210 1.8486 1.8630 1.8903 1.9109 1.9194 1.9353 1.9674 + 1.9744 1.9976 2.0251 2.0444 2.0676 2.0772 2.1328 2.1528 + 2.1578 2.1819 2.1926 2.2163 2.2627 2.3075 2.3215 2.3266 + 2.3442 2.3824 2.3940 2.4128 2.4171 2.4467 2.4691 2.5057 + 2.5253 2.5413 2.5533 2.5781 2.5816 2.6217 2.6399 2.6554 + 2.6649 2.6870 2.7015 2.7215 2.7471 2.7579 2.7664 2.7881 + 2.7942 2.8019 2.8089 2.8225 2.8576 2.8722 2.8913 2.9127 + 2.9609 2.9830 3.0079 3.0237 3.0966 3.1063 3.1477 3.1587 + 3.1664 3.1825 3.2311 3.2433 3.2564 3.3021 3.3222 3.3356 + 3.3407 3.3806 3.4035 3.4298 3.4516 3.4791 3.4887 3.5294 + 3.5497 3.5788 3.5924 3.6101 3.6388 3.6832 3.7110 3.7925 + 3.8108 3.8330 3.8422 3.9549 3.9690 3.9828 3.9964 4.0401 + 4.0648 4.1171 4.1755 4.2236 4.2600 4.3047 4.3770 4.4066 + 4.4897 4.5084 4.6147 4.6290 4.6623 4.6898 4.7448 4.7750 + 4.7979 4.8215 4.8329 4.8444 4.9549 4.9691 5.0227 5.1359 + 5.2662 5.3569 5.3676 5.4433 5.5240 5.5678 5.6160 5.6828 + 5.8432 5.8809 6.0127 6.0997 6.2148 6.2341 6.3340 6.3973 + 6.4427 6.4668 6.4775 6.4940 6.5538 6.7788 6.7840 6.8490 + 6.8810 7.0675 7.1411 7.2417 7.2630 7.3938 8.5043 22.4750 + 22.5550 22.5884 22.6137 43.4951 43.8626 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.208287 0.196527 + 2 O -0.175798 0.674969 + 3 H 0.346917 -0.005599 + 4 H 0.155263 -0.019320 + 5 C -0.356337 0.146650 + 6 C -0.145822 -0.005419 + 7 C -0.253337 0.001142 + 8 C 0.018831 -0.000285 + 9 O -0.476415 0.000243 + 10 H 0.105691 -0.001467 + 11 H 0.116264 -0.001397 + 12 H 0.075923 0.002147 + 13 H 0.107752 0.011636 + 14 H 0.111811 0.000225 + 15 H 0.088221 -0.000088 + 16 H 0.087740 0.000026 + 17 H 0.094742 0.000002 + 18 H 0.306841 0.000007 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5404 Y -0.0321 Z 0.2927 + Tot 1.5683 + Quadrupole Moments (Debye-Ang) + XX -43.1425 XY 2.8572 YY -44.1165 + XZ -11.8374 YZ -2.1508 ZZ -42.3525 + Octopole Moments (Debye-Ang^2) + XXX -37.3104 XXY -1.4487 XYY -0.0288 + YYY -4.8944 XXZ 1.2681 XYZ 2.6919 + YYZ 1.3787 XZZ -8.4209 YZZ -3.3515 + ZZZ 4.8216 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1068.2979 XXXY 77.6288 XXYY -221.8333 + XYYY 12.0338 YYYY -298.4460 XXXZ -132.2167 + XXYZ -21.5191 XYYZ -5.8738 YYYZ -4.0701 + XXZZ -181.6411 XYZZ 9.5781 YYZZ -63.4375 + XZZZ -14.7474 YZZZ -9.1611 ZZZZ -120.6227 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0025199 0.0173059 0.0008456 -0.0078985 -0.0078962 0.0015486 + 2 0.0040255 0.0233901 0.0004097 -0.0140134 -0.0101440 0.0001390 + 3 0.0015630 0.0059618 -0.0041079 -0.0001142 -0.0021636 0.0002130 + 7 8 9 10 11 12 + 1 -0.0001621 0.0000272 -0.0004197 -0.0023717 -0.0032048 -0.0010399 + 2 -0.0004206 0.0000528 0.0004610 -0.0020451 -0.0007089 0.0001095 + 3 -0.0006858 0.0001507 0.0000830 -0.0035371 0.0019465 0.0003023 + 13 14 15 16 17 18 + 1 0.0007078 -0.0001895 0.0001318 -0.0000984 -0.0000765 0.0002705 + 2 -0.0012769 0.0000013 0.0000649 0.0000224 0.0000903 -0.0001576 + 3 0.0005284 0.0001250 -0.0002063 -0.0000642 0.0000483 -0.0000430 + Max gradient component = 2.339E-02 + RMS gradient = 5.088E-03 + Gradient time: CPU 103.59 s wall 6.51 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.581111 |G| = 0.047332 G.D1 = -0.047332 + IRC --- Point 2 E = -384.587169 |G| = 0.037388 G.D1 = -0.027460 + IRC --- Angle(G1/G2) = 42.74 Deg. Curvature = 0.1325 + IRC --- Minimum along SD direction = 0.357271 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.109316 + IRC --- chosen bisector length : B_len = 0.054658 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4032557014 -1.1589748929 0.4298845723 + 2 O -2.7133733073 -0.3107553324 -0.5481373563 + 3 H -3.0467661916 -0.9581579637 1.1275749287 + 4 H -1.7863416719 0.8004585972 -0.2934618395 + 5 C -0.9880783312 1.5581053299 -0.0098088525 + 6 C 0.2197162219 0.7895664013 0.4797250513 + 7 C 0.8276060040 -0.1042923099 -0.5947907608 + 8 C 2.0480029562 -0.8743399991 -0.1193250606 + 9 O 3.1119674195 -0.0362743885 0.2950944322 + 10 H -0.8179438958 2.1106441395 -0.9308024011 + 11 H -1.4442173210 2.1916900038 0.7463063237 + 12 H -0.0709177133 0.1686189306 1.3337867129 + 13 H 0.9883409186 1.4738985871 0.8546098547 + 14 H 0.0772470071 -0.8207259385 -0.9437646548 + 15 H 1.1023098758 0.5029238330 -1.4668438469 + 16 H 1.7900970402 -1.4750091503 0.7557183650 + 17 H 2.3822488506 -1.5659369835 -0.9020833318 + 18 H 3.4176830864 0.4611171483 -0.4650140927 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.41159273 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35210 function pairs ( 44334 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5865539003 9.68e-05 + 2 -384.5869803353 2.41e-05 + 3 -384.5870085937 2.01e-05 + 4 -384.5870225252 7.81e-06 + 5 -384.5870263640 3.88e-06 + 6 -384.5870276467 1.28e-06 + 7 -384.5870280686 5.84e-07 + 8 -384.5870281169 2.19e-07 + 9 -384.5870281232 1.04e-07 + 10 -384.5870281257 6.42e-08 + 11 -384.5870281274 4.44e-08 + 12 -384.5870281284 3.32e-08 + 13 -384.5870281290 2.08e-08 + 14 -384.5870281293 9.20e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 445.41s wall 28.00s + = 0.754831311 + SCF energy in the final basis set = -384.5870281293 + Total energy in the final basis set = -384.5870281293 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3642 -19.3394 -19.2409 -10.3200 -10.2721 -10.2716 -10.2644 -1.3050 + -1.1194 -0.9826 -0.8921 -0.8167 -0.7283 -0.6797 -0.6592 -0.6137 + -0.5828 -0.5756 -0.5506 -0.5315 -0.5102 -0.4887 -0.4489 -0.4390 + -0.4278 -0.4146 -0.3998 -0.3961 -0.3573 -0.3482 + -- Virtual -- + 0.0910 0.1124 0.1373 0.1533 0.1556 0.1682 0.1900 0.2051 + 0.2057 0.2112 0.2132 0.2227 0.2540 0.2757 0.2878 0.2997 + 0.3206 0.3217 0.3400 0.3608 0.3848 0.3937 0.4144 0.4370 + 0.4462 0.4533 0.4590 0.4685 0.4888 0.5005 0.5037 0.5084 + 0.5237 0.5284 0.5348 0.5411 0.5489 0.5572 0.5623 0.5784 + 0.5969 0.6025 0.6230 0.6413 0.6561 0.6646 0.6694 0.6951 + 0.7237 0.7327 0.7486 0.7730 0.8001 0.8432 0.8780 0.8994 + 0.9113 0.9206 0.9420 0.9610 0.9715 0.9817 1.0548 1.0740 + 1.0925 1.1137 1.1719 1.2078 1.2216 1.2317 1.2515 1.2596 + 1.2804 1.2968 1.2998 1.3259 1.3802 1.4032 1.4810 1.4920 + 1.5445 1.5603 1.5909 1.6345 1.6366 1.6496 1.6629 1.6680 + 1.6843 1.6974 1.7144 1.7304 1.7448 1.7509 1.8082 1.8165 + 1.8488 1.8606 1.8843 1.9044 1.9140 1.9354 1.9643 1.9741 + 1.9959 2.0229 2.0444 2.0590 2.0732 2.1249 2.1431 2.1531 + 2.1743 2.1865 2.2143 2.2579 2.2961 2.3228 2.3241 2.3432 + 2.3799 2.3920 2.4016 2.4120 2.4309 2.4714 2.5048 2.5248 + 2.5413 2.5514 2.5761 2.5769 2.6186 2.6328 2.6518 2.6637 + 2.6821 2.6908 2.7162 2.7465 2.7563 2.7653 2.7810 2.7897 + 2.7968 2.8014 2.8200 2.8535 2.8713 2.8867 2.9058 2.9583 + 2.9707 3.0057 3.0199 3.0866 3.0994 3.1449 3.1504 3.1574 + 3.1774 3.2245 3.2400 3.2501 3.2939 3.3169 3.3347 3.3389 + 3.3787 3.4011 3.4268 3.4415 3.4706 3.4846 3.5195 3.5443 + 3.5756 3.5928 3.6095 3.6336 3.6808 3.7077 3.7830 3.8043 + 3.8273 3.8405 3.9542 3.9548 3.9810 3.9958 4.0427 4.0607 + 4.1161 4.1680 4.2226 4.2546 4.2887 4.3622 4.3972 4.4747 + 4.5180 4.6071 4.6318 4.6579 4.6896 4.7434 4.7693 4.7890 + 4.8116 4.8280 4.8355 4.9302 4.9675 5.0062 5.1356 5.2189 + 5.3483 5.3566 5.4430 5.4873 5.5675 5.5901 5.6491 5.8427 + 5.8805 6.0124 6.0701 6.1691 6.2134 6.2899 6.3945 6.3971 + 6.4464 6.4565 6.4666 6.5535 6.7121 6.7838 6.8348 6.8805 + 7.0673 7.1027 7.2410 7.2450 7.3734 8.4821 22.4669 22.5433 + 22.5887 22.6172 43.4832 43.8484 43.8770 + + Beta MOs + -- Occupied -- +-19.3587 -19.3217 -19.2409 -10.3200 -10.2721 -10.2716 -10.2619 -1.2798 + -1.1193 -0.9439 -0.8900 -0.8131 -0.7246 -0.6764 -0.6462 -0.5828 + -0.5788 -0.5522 -0.5323 -0.5308 -0.5051 -0.4808 -0.4429 -0.4298 + -0.4221 -0.4016 -0.3895 -0.3765 -0.3530 + -- Virtual -- + -0.0516 0.0930 0.1125 0.1394 0.1538 0.1565 0.1766 0.1947 + 0.2056 0.2083 0.2122 0.2136 0.2232 0.2543 0.2772 0.2902 + 0.3015 0.3209 0.3236 0.3412 0.3657 0.3859 0.3952 0.4153 + 0.4379 0.4476 0.4577 0.4606 0.4692 0.4901 0.5043 0.5058 + 0.5142 0.5250 0.5298 0.5381 0.5443 0.5519 0.5595 0.5658 + 0.5803 0.5990 0.6035 0.6260 0.6453 0.6572 0.6664 0.6714 + 0.6959 0.7248 0.7378 0.7506 0.7745 0.8027 0.8446 0.8803 + 0.9001 0.9131 0.9224 0.9455 0.9644 0.9733 0.9833 1.0556 + 1.0748 1.0950 1.1157 1.1734 1.2094 1.2242 1.2331 1.2539 + 1.2620 1.2814 1.2985 1.3015 1.3426 1.3808 1.4088 1.4811 + 1.5056 1.5450 1.5623 1.5956 1.6361 1.6416 1.6532 1.6643 + 1.6691 1.6858 1.6989 1.7199 1.7332 1.7510 1.7544 1.8125 + 1.8205 1.8508 1.8615 1.8880 1.9092 1.9192 1.9360 1.9662 + 1.9763 1.9970 2.0240 2.0456 2.0651 2.0754 2.1300 2.1521 + 2.1571 2.1839 2.1911 2.2182 2.2618 2.3044 2.3243 2.3279 + 2.3448 2.3817 2.3930 2.4106 2.4156 2.4402 2.4743 2.5063 + 2.5261 2.5434 2.5544 2.5772 2.5796 2.6215 2.6378 2.6540 + 2.6656 2.6851 2.6991 2.7200 2.7478 2.7579 2.7689 2.7876 + 2.7920 2.8021 2.8056 2.8225 2.8575 2.8772 2.8897 2.9123 + 2.9599 2.9830 3.0105 3.0226 3.0975 3.1054 3.1503 3.1559 + 3.1637 3.1787 3.2282 3.2425 3.2514 3.2988 3.3187 3.3362 + 3.3402 3.3808 3.4029 3.4285 3.4457 3.4767 3.4858 3.5228 + 3.5459 3.5778 3.5951 3.6105 3.6349 3.6819 3.7102 3.7877 + 3.8071 3.8296 3.8421 3.9558 3.9597 3.9820 3.9965 4.0440 + 4.0645 4.1169 4.1717 4.2243 4.2563 4.3007 4.3657 4.3995 + 4.4782 4.5215 4.6092 4.6332 4.6587 4.6912 4.7469 4.7787 + 4.7987 4.8262 4.8357 4.8437 4.9538 4.9682 5.0218 5.1370 + 5.2655 5.3566 5.3666 5.4430 5.5225 5.5676 5.6120 5.6779 + 5.8427 5.8805 6.0124 6.0859 6.2081 6.2275 6.3338 6.3970 + 6.4416 6.4668 6.4761 6.4938 6.5536 6.7724 6.7839 6.8477 + 6.8806 7.0673 7.1368 7.2414 7.2551 7.3901 8.4954 22.4684 + 22.5454 22.5887 22.6173 43.4934 43.8620 43.8778 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.212593 0.191267 + 2 O -0.181300 0.664230 + 3 H 0.346888 -0.005559 + 4 H 0.161083 -0.022731 + 5 C -0.363549 0.165425 + 6 C -0.143744 -0.006583 + 7 C -0.254649 0.001424 + 8 C 0.018699 -0.000327 + 9 O -0.476167 0.000286 + 10 H 0.109226 -0.001863 + 11 H 0.119806 -0.001771 + 12 H 0.078040 0.002501 + 13 H 0.106818 0.013495 + 14 H 0.112824 0.000265 + 15 H 0.088597 -0.000104 + 16 H 0.087935 0.000030 + 17 H 0.095287 0.000008 + 18 H 0.306800 0.000008 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4734 Y 0.0431 Z 0.2974 + Tot 1.5037 + Quadrupole Moments (Debye-Ang) + XX -43.3723 XY 2.6628 YY -44.0748 + XZ -11.8779 YZ -2.1577 ZZ -42.3314 + Octopole Moments (Debye-Ang^2) + XXX -36.5498 XXY -1.0990 XYY -0.0512 + YYY -4.7039 XXZ 1.3694 XYZ 2.6761 + YYZ 1.3339 XZZ -8.4021 YZZ -3.2885 + ZZZ 4.8411 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1071.4119 XXXY 75.9438 XXYY -222.2181 + XYYY 10.7807 YYYY -299.9077 XXXZ -132.8555 + XXYZ -21.5167 XYYZ -5.9268 YYYZ -4.2311 + XXZZ -181.8365 XYZZ 9.2011 YYZZ -63.6065 + XZZZ -15.0135 YZZZ -9.3682 ZZZZ -120.5458 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0059697 0.0144120 -0.0023330 -0.0180401 0.0089842 -0.0033343 + 2 0.0027452 0.0208030 0.0015468 -0.0240355 0.0102836 -0.0028590 + 3 -0.0014569 0.0048054 -0.0008419 -0.0035629 0.0037138 -0.0010637 + 7 8 9 10 11 12 + 1 0.0007134 -0.0000816 -0.0003855 -0.0040087 -0.0023289 -0.0002095 + 2 -0.0001790 -0.0001055 0.0005219 -0.0050480 -0.0042429 0.0002919 + 3 0.0000128 -0.0002864 0.0001420 -0.0002573 -0.0015545 -0.0000865 + 13 14 15 16 17 18 + 1 0.0007683 -0.0003681 0.0001096 -0.0001124 -0.0000055 0.0002504 + 2 0.0004544 -0.0001326 0.0000237 0.0000037 0.0000892 -0.0001611 + 3 0.0005264 0.0000972 -0.0002587 0.0000117 0.0001127 -0.0000533 + Max gradient component = 2.404E-02 + RMS gradient = 5.969E-03 + Gradient time: CPU 103.24 s wall 6.49 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.587169 G.B = -0.013624 + IRC --- bisector search: b = 0.054658 E = -384.587028 G.B = 0.017727 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.298707275116767E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4038349746 -1.1571939308 0.4299849285 + 2 O -2.7100049140 -0.3075508952 -0.5458533449 + 3 H -3.0458210652 -0.9582266640 1.1258502222 + 4 H -1.7803709249 0.8054024797 -0.2911078950 + 5 C -0.9969192363 1.5486085939 -0.0126880975 + 6 C 0.2206607064 0.7902766554 0.4799178713 + 7 C 0.8274300644 -0.1044196151 -0.5949702139 + 8 C 2.0480299140 -0.8743150400 -0.1192419079 + 9 O 3.1118715713 -0.0361854622 0.2951003010 + 10 H -0.8184710651 2.1102839271 -0.9317860297 + 11 H -1.4449532915 2.1917413988 0.7469344752 + 12 H -0.0712321341 0.1685046201 1.3339534569 + 13 H 0.9882781901 1.4732792791 0.8546433145 + 14 H 0.0772520053 -0.8207259179 -0.9437651605 + 15 H 1.1023330282 0.5029309384 -1.4668738532 + 16 H 1.7900755477 -1.4749942914 0.7556875912 + 17 H 2.3822550917 -1.5659360178 -0.9020943339 + 18 H 3.4177467336 0.4610759539 -0.4650232808 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.58730311 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000110 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6476 shell pairs + There are 35210 function pairs ( 44334 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5871603047 5.55e-05 + 2 -384.5873027413 1.44e-05 + 3 -384.5873124690 1.20e-05 + 4 -384.5873175024 4.53e-06 + 5 -384.5873187793 2.35e-06 + 6 -384.5873192247 7.34e-07 + 7 -384.5873193623 3.26e-07 + 8 -384.5873193772 1.28e-07 + 9 -384.5873193794 6.10e-08 + 10 -384.5873193803 3.75e-08 + 11 -384.5873193809 2.64e-08 + 12 -384.5873193812 1.99e-08 + 13 -384.5873193815 1.22e-08 + 14 -384.5873193817 5.32e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.75s wall 27.00s + = 0.754621843 + SCF energy in the final basis set = -384.5873193817 + Total energy in the final basis set = -384.5873193817 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3654 -19.3402 -19.2407 -10.3197 -10.2718 -10.2712 -10.2628 -1.3074 + -1.1192 -0.9841 -0.8915 -0.8163 -0.7284 -0.6798 -0.6606 -0.6147 + -0.5825 -0.5770 -0.5506 -0.5307 -0.5090 -0.4888 -0.4493 -0.4387 + -0.4269 -0.4142 -0.3999 -0.3965 -0.3583 -0.3494 + -- Virtual -- + 0.0911 0.1125 0.1375 0.1534 0.1558 0.1684 0.1902 0.2051 + 0.2062 0.2113 0.2134 0.2228 0.2542 0.2768 0.2878 0.3001 + 0.3209 0.3226 0.3405 0.3615 0.3847 0.3939 0.4141 0.4373 + 0.4462 0.4533 0.4594 0.4686 0.4898 0.5013 0.5044 0.5085 + 0.5242 0.5286 0.5361 0.5426 0.5491 0.5569 0.5621 0.5777 + 0.5962 0.6028 0.6235 0.6417 0.6562 0.6643 0.6707 0.6954 + 0.7244 0.7334 0.7477 0.7726 0.8006 0.8428 0.8776 0.8994 + 0.9120 0.9208 0.9425 0.9622 0.9722 0.9821 1.0549 1.0751 + 1.0916 1.1140 1.1723 1.2074 1.2212 1.2329 1.2508 1.2595 + 1.2804 1.2963 1.2995 1.3272 1.3797 1.4028 1.4810 1.4941 + 1.5449 1.5600 1.5932 1.6358 1.6382 1.6514 1.6633 1.6689 + 1.6849 1.6975 1.7149 1.7306 1.7463 1.7507 1.8090 1.8164 + 1.8476 1.8615 1.8855 1.9052 1.9143 1.9350 1.9652 1.9729 + 1.9962 2.0235 2.0438 2.0602 2.0743 2.1262 2.1424 2.1543 + 2.1738 2.1868 2.2134 2.2586 2.2986 2.3204 2.3239 2.3429 + 2.3803 2.3927 2.4045 2.4122 2.4331 2.4688 2.5045 2.5242 + 2.5402 2.5514 2.5768 2.5780 2.6185 2.6337 2.6527 2.6632 + 2.6830 2.6928 2.7163 2.7461 2.7562 2.7641 2.7811 2.7909 + 2.7986 2.8016 2.8198 2.8533 2.8691 2.8866 2.9060 2.9588 + 2.9706 3.0041 3.0208 3.0850 3.1019 3.1448 3.1531 3.1576 + 3.1791 3.2270 3.2405 3.2524 3.2954 3.3193 3.3349 3.3387 + 3.3787 3.4018 3.4279 3.4450 3.4717 3.4864 3.5234 3.5465 + 3.5761 3.5914 3.6091 3.6358 3.6816 3.7082 3.7858 3.8067 + 3.8293 3.8404 3.9543 3.9595 3.9814 3.9958 4.0407 4.0606 + 4.1164 4.1706 4.2222 4.2572 4.2907 4.3703 4.4009 4.4817 + 4.5082 4.6102 4.6293 4.6598 4.6886 4.7422 4.7685 4.7871 + 4.8092 4.8257 4.8355 4.9305 4.9681 5.0065 5.1351 5.2188 + 5.3486 5.3568 5.4432 5.4880 5.5677 5.5922 5.6516 5.8430 + 5.8807 6.0126 6.0778 6.1727 6.2168 6.2900 6.3946 6.3974 + 6.4460 6.4562 6.4672 6.5537 6.7152 6.7839 6.8354 6.8807 + 7.0674 7.1047 7.2414 7.2492 7.3753 8.4871 22.4711 22.5483 + 22.5885 22.6151 43.4841 43.8483 43.8770 + + Beta MOs + -- Occupied -- +-19.3599 -19.3224 -19.2407 -10.3197 -10.2718 -10.2712 -10.2604 -1.2819 + -1.1192 -0.9451 -0.8895 -0.8128 -0.7247 -0.6765 -0.6475 -0.5826 + -0.5793 -0.5529 -0.5328 -0.5301 -0.5040 -0.4807 -0.4420 -0.4290 + -0.4222 -0.4016 -0.3914 -0.3773 -0.3527 + -- Virtual -- + -0.0512 0.0931 0.1127 0.1395 0.1539 0.1567 0.1768 0.1949 + 0.2056 0.2088 0.2124 0.2138 0.2233 0.2545 0.2780 0.2900 + 0.3018 0.3211 0.3244 0.3416 0.3663 0.3858 0.3954 0.4149 + 0.4382 0.4474 0.4578 0.4607 0.4693 0.4907 0.5042 0.5062 + 0.5145 0.5254 0.5299 0.5390 0.5462 0.5528 0.5593 0.5664 + 0.5795 0.5982 0.6038 0.6265 0.6459 0.6573 0.6662 0.6726 + 0.6962 0.7255 0.7382 0.7496 0.7741 0.8031 0.8442 0.8798 + 0.9000 0.9138 0.9226 0.9460 0.9656 0.9737 0.9836 1.0556 + 1.0759 1.0939 1.1160 1.1737 1.2092 1.2238 1.2342 1.2533 + 1.2617 1.2813 1.2981 1.3010 1.3442 1.3803 1.4085 1.4811 + 1.5080 1.5453 1.5620 1.5979 1.6370 1.6424 1.6551 1.6647 + 1.6699 1.6863 1.6990 1.7201 1.7333 1.7517 1.7554 1.8136 + 1.8208 1.8496 1.8624 1.8893 1.9101 1.9193 1.9356 1.9670 + 1.9752 1.9974 2.0246 2.0449 2.0666 2.0765 2.1316 2.1526 + 2.1574 2.1827 2.1920 2.2171 2.2624 2.3063 2.3230 2.3269 + 2.3444 2.3821 2.3937 2.4120 2.4165 2.4441 2.4713 2.5061 + 2.5257 2.5423 2.5539 2.5778 2.5807 2.6215 2.6390 2.6547 + 2.6649 2.6861 2.7005 2.7207 2.7474 2.7580 2.7673 2.7879 + 2.7932 2.8022 2.8072 2.8225 2.8576 2.8743 2.8904 2.9124 + 2.9605 2.9830 3.0091 3.0233 3.0974 3.1057 3.1491 3.1577 + 3.1650 3.1808 3.2300 3.2430 3.2540 3.3006 3.3210 3.3360 + 3.3401 3.3807 3.4034 3.4293 3.4491 3.4780 3.4875 3.5267 + 3.5480 3.5782 3.5936 3.6101 3.6371 3.6826 3.7107 3.7905 + 3.8093 3.8315 3.8422 3.9553 3.9651 3.9825 3.9964 4.0418 + 4.0645 4.1170 4.1739 4.2240 4.2586 4.3030 4.3729 4.4033 + 4.4852 4.5123 4.6123 4.6307 4.6607 4.6903 4.7457 4.7766 + 4.7981 4.8233 4.8340 4.8440 4.9544 4.9687 5.0223 5.1364 + 5.2658 5.3568 5.3671 5.4432 5.5233 5.5677 5.6143 5.6807 + 5.8430 5.8807 6.0126 6.0939 6.2120 6.2313 6.3339 6.3972 + 6.4422 6.4667 6.4769 6.4939 6.5537 6.7759 6.7840 6.8485 + 6.8808 7.0674 7.1392 7.2416 7.2596 7.3922 8.5005 22.4722 + 22.5505 22.5885 22.6152 43.4943 43.8623 43.8776 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.210054 0.194402 + 2 O -0.178037 0.670593 + 3 H 0.346929 -0.005585 + 4 H 0.157778 -0.020685 + 5 C -0.359384 0.154263 + 6 C -0.144921 -0.005907 + 7 C -0.253893 0.001264 + 8 C 0.018787 -0.000304 + 9 O -0.476311 0.000260 + 10 H 0.107120 -0.001624 + 11 H 0.117699 -0.001544 + 12 H 0.076763 0.002294 + 13 H 0.107332 0.012386 + 14 H 0.112216 0.000241 + 15 H 0.088373 -0.000095 + 16 H 0.087814 0.000028 + 17 H 0.094966 0.000004 + 18 H 0.306823 0.000008 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5140 Y -0.0018 Z 0.2945 + Tot 1.5424 + Quadrupole Moments (Debye-Ang) + XX -43.2345 XY 2.7776 YY -44.1002 + XZ -11.8543 YZ -2.1542 ZZ -42.3436 + Octopole Moments (Debye-Ang^2) + XXX -37.0081 XXY -1.3062 XYY -0.0400 + YYY -4.8198 XXZ 1.3098 XYZ 2.6856 + YYZ 1.3599 XZZ -8.4152 YZZ -3.3258 + ZZZ 4.8296 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1069.5560 XXXY 76.9349 XXYY -221.9894 + XYYY 11.5151 YYYY -299.0659 XXXZ -132.4817 + XXYZ -21.5194 XYYZ -5.8963 YYYZ -4.1387 + XXZZ -181.7176 XYZZ 9.4216 YYZZ -63.5088 + XZZZ -14.8585 YZZZ -9.2484 ZZZZ -120.5896 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039847 0.0161008 -0.0005022 -0.0125586 -0.0003459 -0.0005297 + 2 0.0034640 0.0223414 0.0008882 -0.0186065 -0.0011429 -0.0011428 + 3 0.0003039 0.0054613 -0.0027245 -0.0017055 0.0004645 -0.0003344 + 7 8 9 10 11 12 + 1 0.0002077 -0.0000181 -0.0004060 -0.0030815 -0.0028654 -0.0006922 + 2 -0.0003187 -0.0000142 0.0004875 -0.0033260 -0.0022126 0.0001870 + 3 -0.0003937 -0.0000326 0.0001080 -0.0021730 0.0004740 0.0001400 + 13 14 15 16 17 18 + 1 0.0007376 -0.0002649 0.0001224 -0.0001043 -0.0000470 0.0002625 + 2 -0.0005429 -0.0000543 0.0000475 0.0000145 0.0000901 -0.0001592 + 3 0.0005309 0.0001141 -0.0002283 -0.0000325 0.0000755 -0.0000475 + Max gradient component = 2.234E-02 + RMS gradient = 5.048E-03 + Gradient time: CPU 103.31 s wall 6.49 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 4 E= -384.587319 |G|= 0.037095 S_lin= 0.4354 S_tot= 0.4409 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4123613641 -1.1646062424 0.4293347496 + 2 O -2.7444574650 -0.3553569600 -0.5575393478 + 3 H -3.0447464570 -0.9601272863 1.1316801925 + 4 H -1.7534980638 0.8452167603 -0.2874584284 + 5 C -0.9961791057 1.5510541118 -0.0136820595 + 6 C 0.2217941695 0.7927220966 0.4806333933 + 7 C 0.8269855779 -0.1037376206 -0.5941277045 + 8 C 2.0480686393 -0.8742845951 -0.1191721346 + 9 O 3.1127402392 -0.0372287028 0.2948692200 + 10 H -0.8118773326 2.1174007992 -0.9271362497 + 11 H -1.4388218535 2.1964760247 0.7459202662 + 12 H -0.0697510580 0.1681045448 1.3336539757 + 13 H 0.9866998173 1.4744410125 0.8535072243 + 14 H 0.0778189008 -0.8206097381 -0.9440092538 + 15 H 1.1020710628 0.5028292511 -1.4663853679 + 16 H 1.7902987743 -1.4750253264 0.7557571342 + 17 H 2.3823556747 -1.5661288275 -0.9022558206 + 18 H 3.4171850907 0.4614167101 -0.4649217456 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.96284225 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5886683522 2.03e-04 + 2 -384.5912393512 7.05e-05 + 3 -384.5915512691 5.24e-05 + 4 -384.5916815062 1.92e-05 + 5 -384.5917096402 1.38e-05 + 6 -384.5917219490 2.79e-06 + 7 -384.5917237730 1.45e-06 + 8 -384.5917241472 8.07e-07 + 9 -384.5917243253 5.33e-07 + 10 -384.5917244911 3.67e-07 + 11 -384.5917245856 2.74e-07 + 12 -384.5917246367 1.61e-07 + 13 -384.5917246548 6.79e-08 + 14 -384.5917246566 2.55e-08 + 15 -384.5917246568 8.00e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 491.37s wall 31.00s + = 0.754125913 + SCF energy in the final basis set = -384.5917246568 + Total energy in the final basis set = -384.5917246568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3731 -19.3424 -19.2401 -10.3191 -10.2709 -10.2692 -10.2557 -1.3177 + -1.1186 -0.9845 -0.8903 -0.8155 -0.7277 -0.6788 -0.6659 -0.6152 + -0.5838 -0.5811 -0.5509 -0.5295 -0.5078 -0.4900 -0.4495 -0.4373 + -0.4251 -0.4129 -0.3997 -0.3966 -0.3662 -0.3512 + -- Virtual -- + 0.0896 0.1130 0.1391 0.1535 0.1567 0.1718 0.1918 0.2060 + 0.2073 0.2115 0.2145 0.2234 0.2549 0.2776 0.2877 0.3011 + 0.3219 0.3230 0.3413 0.3625 0.3847 0.3939 0.4140 0.4379 + 0.4451 0.4526 0.4595 0.4690 0.4911 0.5012 0.5055 0.5094 + 0.5253 0.5288 0.5366 0.5444 0.5494 0.5574 0.5623 0.5775 + 0.5964 0.6042 0.6237 0.6419 0.6551 0.6642 0.6735 0.6961 + 0.7255 0.7313 0.7468 0.7709 0.8007 0.8443 0.8792 0.8991 + 0.9145 0.9211 0.9366 0.9612 0.9727 0.9826 1.0555 1.0763 + 1.0916 1.1140 1.1728 1.2066 1.2200 1.2333 1.2527 1.2585 + 1.2806 1.2971 1.3004 1.3297 1.3814 1.4007 1.4813 1.5127 + 1.5452 1.5583 1.5847 1.6289 1.6375 1.6501 1.6615 1.6696 + 1.6845 1.6986 1.7077 1.7291 1.7357 1.7531 1.8038 1.8160 + 1.8493 1.8639 1.8847 1.9118 1.9140 1.9352 1.9694 1.9759 + 1.9980 2.0271 2.0443 2.0587 2.0744 2.1261 2.1480 2.1578 + 2.1742 2.1855 2.2123 2.2556 2.2938 2.3197 2.3224 2.3420 + 2.3813 2.3934 2.4083 2.4105 2.4342 2.4705 2.5036 2.5263 + 2.5383 2.5524 2.5782 2.5792 2.6221 2.6311 2.6596 2.6656 + 2.6812 2.6905 2.7140 2.7474 2.7604 2.7668 2.7849 2.7879 + 2.7973 2.8016 2.8192 2.8532 2.8671 2.8860 2.9065 2.9593 + 2.9693 2.9988 3.0192 3.0730 3.1044 3.1346 3.1464 3.1557 + 3.1808 3.2281 3.2410 3.2584 3.2844 3.3182 3.3359 3.3390 + 3.3744 3.4026 3.4267 3.4356 3.4638 3.4887 3.5263 3.5495 + 3.5828 3.5933 3.6115 3.6372 3.6837 3.7169 3.7830 3.8052 + 3.8302 3.8424 3.9501 3.9568 3.9823 3.9971 4.0420 4.0610 + 4.1181 4.1798 4.2243 4.2636 4.2990 4.3830 4.4099 4.4971 + 4.5254 4.6200 4.6342 4.6649 4.6996 4.7385 4.7634 4.7866 + 4.7924 4.8201 4.8355 4.9161 4.9698 4.9926 5.1348 5.1951 + 5.3074 5.3574 5.4187 5.4440 5.5682 5.6035 5.6144 5.8436 + 5.8815 6.0134 6.0857 6.1828 6.2268 6.2731 6.3897 6.3980 + 6.4398 6.4498 6.4686 6.5542 6.6515 6.7846 6.8353 6.8813 + 7.0679 7.0968 7.2423 7.2637 7.3814 8.5217 22.4816 22.5691 + 22.5895 22.6171 43.4669 43.8308 43.8772 + + Beta MOs + -- Occupied -- +-19.3667 -19.3242 -19.2401 -10.3191 -10.2709 -10.2692 -10.2541 -1.2910 + -1.1186 -0.9434 -0.8889 -0.8131 -0.7251 -0.6760 -0.6517 -0.5818 + -0.5787 -0.5557 -0.5327 -0.5291 -0.5029 -0.4825 -0.4419 -0.4300 + -0.4226 -0.4015 -0.3932 -0.3777 -0.3519 + -- Virtual -- + -0.0502 0.0916 0.1131 0.1407 0.1539 0.1575 0.1795 0.1970 + 0.2063 0.2101 0.2137 0.2148 0.2239 0.2552 0.2786 0.2898 + 0.3023 0.3220 0.3246 0.3422 0.3668 0.3856 0.3952 0.4147 + 0.4387 0.4474 0.4566 0.4607 0.4698 0.4918 0.5043 0.5073 + 0.5149 0.5263 0.5299 0.5389 0.5478 0.5528 0.5593 0.5662 + 0.5791 0.5979 0.6052 0.6265 0.6464 0.6568 0.6655 0.6751 + 0.6970 0.7270 0.7366 0.7483 0.7720 0.8030 0.8456 0.8810 + 0.8999 0.9160 0.9231 0.9397 0.9642 0.9738 0.9838 1.0562 + 1.0769 1.0932 1.1160 1.1741 1.2084 1.2222 1.2345 1.2550 + 1.2602 1.2814 1.2992 1.3011 1.3483 1.3819 1.4074 1.4814 + 1.5276 1.5465 1.5618 1.5909 1.6340 1.6384 1.6519 1.6627 + 1.6705 1.6862 1.7001 1.7119 1.7320 1.7423 1.7539 1.8101 + 1.8176 1.8511 1.8649 1.8888 1.9144 1.9212 1.9356 1.9706 + 1.9776 1.9990 2.0281 2.0452 2.0646 2.0771 2.1316 2.1549 + 2.1644 2.1840 2.1922 2.2158 2.2600 2.3023 2.3208 2.3255 + 2.3438 2.3834 2.3945 2.4105 2.4174 2.4453 2.4719 2.5051 + 2.5278 2.5401 2.5543 2.5797 2.5809 2.6253 2.6364 2.6615 + 2.6672 2.6925 2.6953 2.7170 2.7484 2.7619 2.7691 2.7918 + 2.7944 2.8021 2.8037 2.8215 2.8570 2.8724 2.8910 2.9126 + 2.9619 2.9838 3.0043 3.0214 3.0843 3.1067 3.1413 3.1526 + 3.1576 3.1821 3.2313 3.2437 3.2596 3.2903 3.3193 3.3370 + 3.3398 3.3769 3.4037 3.4291 3.4396 3.4660 3.4892 3.5281 + 3.5505 3.5841 3.5944 3.6122 3.6380 3.6845 3.7188 3.7879 + 3.8078 3.8317 3.8435 3.9540 3.9575 3.9830 3.9976 4.0426 + 4.0633 4.1185 4.1817 4.2253 4.2646 4.3124 4.3844 4.4113 + 4.4986 4.5306 4.6214 4.6363 4.6659 4.7019 4.7458 4.7740 + 4.7926 4.8116 4.8271 4.8412 4.9461 4.9703 5.0041 5.1357 + 5.2442 5.3360 5.3575 5.4440 5.4548 5.5682 5.6273 5.6378 + 5.8436 5.8815 6.0134 6.1035 6.2245 6.2437 6.3196 6.3979 + 6.4392 6.4633 6.4807 6.4860 6.5543 6.7172 6.7847 6.8492 + 6.8814 7.0680 7.1314 7.2423 7.2739 7.3981 8.5364 22.4821 + 22.5707 22.5895 22.6171 43.4785 43.8452 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.193002 0.219691 + 2 O -0.170288 0.701184 + 3 H 0.348032 -0.006334 + 4 H 0.133128 -0.014965 + 5 C -0.349669 0.094599 + 6 C -0.141108 -0.002958 + 7 C -0.253722 0.000514 + 8 C 0.019592 -0.000211 + 9 O -0.476285 0.000157 + 10 H 0.103934 -0.001180 + 11 H 0.114330 -0.000640 + 12 H 0.073032 0.001564 + 13 H 0.105549 0.008321 + 14 H 0.110212 0.000283 + 15 H 0.088228 -0.000051 + 16 H 0.086887 0.000020 + 17 H 0.094419 -0.000002 + 18 H 0.306733 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6523 Y -0.1582 Z 0.3378 + Tot 1.6939 + Quadrupole Moments (Debye-Ang) + XX -42.9283 XY 3.0896 YY -44.1388 + XZ -11.9758 YZ -2.2101 ZZ -42.3213 + Octopole Moments (Debye-Ang^2) + XXX -37.7758 XXY -1.6364 XYY -0.1091 + YYY -4.6565 XXZ 1.6653 XYZ 2.7962 + YYZ 1.4592 XZZ -8.4777 YZZ -3.2240 + ZZZ 5.0671 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1074.0761 XXXY 76.0930 XXYY -222.7293 + XYYY 10.1053 YYYY -301.9160 XXXZ -133.9007 + XXYZ -21.9940 XYYZ -6.1859 YYYZ -4.5408 + XXZZ -182.3134 XYZZ 8.8336 YYZZ -64.1127 + XZZZ -15.7927 YZZZ -9.7838 ZZZZ -120.9272 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0024895 0.0140354 0.0004330 0.0037021 -0.0114174 0.0000911 + 2 0.0050895 0.0176524 0.0007073 -0.0020552 -0.0121137 0.0002695 + 3 -0.0005916 0.0067960 -0.0038406 0.0034945 -0.0035869 -0.0000524 + 7 8 9 10 11 12 + 1 -0.0003056 0.0000340 -0.0004202 -0.0042322 -0.0032133 -0.0006888 + 2 -0.0004463 0.0000535 0.0004411 -0.0045555 -0.0031111 -0.0003221 + 3 -0.0004161 0.0001167 0.0001033 -0.0017897 -0.0001716 0.0003384 + 13 14 15 16 17 18 + 1 -0.0007744 -0.0000904 0.0000830 -0.0000995 0.0000943 0.0002795 + 2 -0.0013219 -0.0001248 -0.0000209 0.0000388 -0.0000002 -0.0001805 + 3 -0.0001105 -0.0000130 -0.0001399 -0.0000677 -0.0000081 -0.0000608 + Max gradient component = 1.765E-02 + RMS gradient = 4.279E-03 + Gradient time: CPU 102.60 s wall 6.45 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.587319 |G| = 0.037095 G.D1 = -0.037095 + IRC --- Point 2 E = -384.591725 |G| = 0.031446 G.D1 = -0.020131 + IRC --- Angle(G1/G2) = 50.20 Deg. Curvature = 0.1131 + IRC --- Minimum along SD direction = 0.327994 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.127251 + IRC --- chosen bisector length : B_len = 0.063625 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4112401190 -1.1673235600 0.4304065265 + 2 O -2.7449451699 -0.3537330119 -0.5602735078 + 3 H -3.0458301935 -0.9600697020 1.1336124312 + 4 H -1.7716069293 0.8279034283 -0.2936935126 + 5 C -0.9821393534 1.5651200405 -0.0086580256 + 6 C 0.2211124895 0.7911592637 0.4803417385 + 7 C 0.8275935201 -0.1035153615 -0.5940237576 + 8 C 2.0480063785 -0.8743673664 -0.1193543309 + 9 O 3.1128362660 -0.0372637406 0.2948543879 + 10 H -0.8098328009 2.1195918237 -0.9272023158 + 11 H -1.4378320578 2.1980352327 0.7466439150 + 12 H -0.0696222610 0.1687111159 1.3333766013 + 13 H 0.9884663597 1.4755285717 0.8542146707 + 14 H 0.0776495516 -0.8205103789 -0.9438707948 + 15 H 1.1020973016 0.5029064770 -1.4664530959 + 16 H 1.7903128010 -1.4750588256 0.7558078009 + 17 H 2.3821863493 -1.5660321460 -0.9021648616 + 18 H 3.4171131144 0.4614741514 -0.4648958260 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.68798350 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5905662627 1.16e-04 + 2 -384.5911704022 3.16e-05 + 3 -384.5912191758 2.31e-05 + 4 -384.5912414123 9.11e-06 + 5 -384.5912469339 5.56e-06 + 6 -384.5912493356 1.55e-06 + 7 -384.5912499698 7.19e-07 + 8 -384.5912500482 3.37e-07 + 9 -384.5912500714 2.01e-07 + 10 -384.5912500879 1.40e-07 + 11 -384.5912500991 1.06e-07 + 12 -384.5912501061 7.35e-08 + 13 -384.5912501105 3.36e-08 + 14 -384.5912501112 1.27e-08 + 15 -384.5912501112 4.85e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 477.73s wall 30.00s + = 0.754412819 + SCF energy in the final basis set = -384.5912501112 + Total energy in the final basis set = -384.5912501112 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3702 -19.3418 -19.2404 -10.3195 -10.2715 -10.2701 -10.2603 -1.3121 + -1.1189 -0.9833 -0.8911 -0.8157 -0.7271 -0.6784 -0.6631 -0.6136 + -0.5823 -0.5800 -0.5508 -0.5307 -0.5092 -0.4892 -0.4482 -0.4381 + -0.4267 -0.4138 -0.3997 -0.3968 -0.3617 -0.3509 + -- Virtual -- + 0.0897 0.1128 0.1384 0.1534 0.1561 0.1700 0.1909 0.2057 + 0.2063 0.2112 0.2141 0.2231 0.2545 0.2755 0.2873 0.3003 + 0.3210 0.3216 0.3406 0.3608 0.3848 0.3935 0.4145 0.4374 + 0.4454 0.4527 0.4591 0.4688 0.4893 0.5000 0.5042 0.5091 + 0.5241 0.5284 0.5349 0.5412 0.5488 0.5577 0.5623 0.5787 + 0.5977 0.6031 0.6227 0.6405 0.6552 0.6642 0.6699 0.6951 + 0.7239 0.7299 0.7477 0.7719 0.7999 0.8446 0.8796 0.8990 + 0.9128 0.9206 0.9367 0.9597 0.9714 0.9820 1.0553 1.0747 + 1.0930 1.1134 1.1721 1.2077 1.2205 1.2316 1.2536 1.2586 + 1.2808 1.2978 1.3004 1.3268 1.3818 1.4013 1.4812 1.5056 + 1.5444 1.5592 1.5829 1.6258 1.6352 1.6482 1.6613 1.6677 + 1.6834 1.6974 1.7075 1.7287 1.7354 1.7525 1.8029 1.8157 + 1.8505 1.8621 1.8827 1.9084 1.9127 1.9356 1.9668 1.9771 + 1.9965 2.0248 2.0453 2.0561 2.0727 2.1237 2.1468 2.1556 + 2.1744 2.1850 2.2135 2.2552 2.2919 2.3222 2.3229 2.3430 + 2.3799 2.3924 2.4030 2.4091 2.4314 2.4716 2.5034 2.5263 + 2.5397 2.5520 2.5748 2.5778 2.6199 2.6289 2.6564 2.6619 + 2.6799 2.6851 2.7143 2.7476 2.7585 2.7671 2.7830 2.7850 + 2.7927 2.7998 2.8194 2.8532 2.8680 2.8849 2.9053 2.9577 + 2.9687 3.0004 3.0179 3.0747 3.1004 3.1363 3.1469 3.1563 + 3.1783 3.2233 3.2400 3.2525 3.2842 3.3147 3.3344 3.3403 + 3.3749 3.4009 3.4226 3.4332 3.4625 3.4859 3.5197 3.5454 + 3.5801 3.5927 3.6109 3.6339 3.6819 3.7109 3.7803 3.8016 + 3.8266 3.8421 3.9443 3.9567 3.9815 3.9969 4.0445 4.0606 + 4.1175 4.1721 4.2243 4.2582 4.2917 4.3686 4.4008 4.4829 + 4.5234 4.6120 4.6348 4.6601 4.6951 4.7402 4.7635 4.7889 + 4.7996 4.8233 4.8349 4.9173 4.9687 4.9941 5.1364 5.1985 + 5.3175 5.3571 5.4279 5.4437 5.5679 5.5957 5.6122 5.8431 + 5.8810 6.0130 6.0745 6.1712 6.2186 6.2745 6.3883 6.3977 + 6.4409 6.4503 6.4654 6.5539 6.6564 6.7845 6.8336 6.8809 + 7.0678 7.0915 7.2419 7.2525 7.3743 8.5017 22.4701 22.5459 + 22.5895 22.6196 43.4652 43.8326 43.8772 + + Beta MOs + -- Occupied -- +-19.3642 -19.3238 -19.2403 -10.3195 -10.2715 -10.2701 -10.2585 -1.2858 + -1.1188 -0.9428 -0.8896 -0.8130 -0.7244 -0.6757 -0.6493 -0.5821 + -0.5777 -0.5543 -0.5319 -0.5302 -0.5045 -0.4818 -0.4425 -0.4301 + -0.4225 -0.4012 -0.3903 -0.3773 -0.3525 + -- Virtual -- + -0.0517 0.0917 0.1129 0.1403 0.1538 0.1570 0.1782 0.1960 + 0.2061 0.2089 0.2127 0.2144 0.2236 0.2548 0.2770 0.2896 + 0.3017 0.3214 0.3231 0.3416 0.3653 0.3858 0.3949 0.4152 + 0.4381 0.4477 0.4568 0.4605 0.4695 0.4906 0.5044 0.5064 + 0.5141 0.5252 0.5296 0.5375 0.5443 0.5512 0.5595 0.5653 + 0.5804 0.5994 0.6042 0.6258 0.6448 0.6567 0.6656 0.6716 + 0.6959 0.7251 0.7356 0.7492 0.7731 0.8022 0.8459 0.8815 + 0.8998 0.9145 0.9226 0.9399 0.9628 0.9728 0.9833 1.0559 + 1.0753 1.0949 1.1155 1.1734 1.2093 1.2229 1.2330 1.2557 + 1.2606 1.2817 1.2995 1.3015 1.3448 1.3825 1.4076 1.4814 + 1.5202 1.5455 1.5624 1.5891 1.6323 1.6366 1.6500 1.6624 + 1.6689 1.6851 1.6991 1.7124 1.7317 1.7416 1.7534 1.8083 + 1.8173 1.8524 1.8631 1.8865 1.9117 1.9193 1.9360 1.9683 + 1.9788 1.9976 2.0258 2.0463 2.0620 2.0752 2.1287 2.1531 + 2.1626 2.1847 2.1906 2.2173 2.2596 2.3008 2.3231 2.3261 + 2.3448 2.3819 2.3933 2.4099 2.4137 2.4408 2.4735 2.5048 + 2.5276 2.5418 2.5545 2.5770 2.5790 2.6225 2.6342 2.6586 + 2.6637 2.6876 2.6922 2.7168 2.7486 2.7599 2.7702 2.7897 + 2.7915 2.7973 2.8023 2.8216 2.8567 2.8734 2.8889 2.9111 + 2.9604 2.9827 3.0063 3.0202 3.0870 3.1031 3.1446 3.1520 + 3.1588 3.1793 3.2274 3.2423 3.2534 3.2899 3.3160 3.3357 + 3.3410 3.3775 3.4022 3.4265 3.4360 3.4650 3.4866 3.5218 + 3.5467 3.5816 3.5942 3.6117 3.6348 3.6827 3.7129 3.7851 + 3.8044 3.8283 3.8433 3.9485 3.9575 3.9822 3.9974 4.0455 + 4.0632 4.1181 4.1747 4.2254 4.2595 4.3046 4.3713 4.4025 + 4.4858 4.5267 4.6138 4.6362 4.6609 4.6965 4.7475 4.7751 + 4.7943 4.8182 4.8305 4.8401 4.9457 4.9692 5.0065 5.1374 + 5.2470 5.3433 5.3571 5.4437 5.4653 5.5679 5.6189 5.6356 + 5.8431 5.8810 6.0130 6.0916 6.2123 6.2342 6.3210 6.3976 + 6.4368 6.4630 6.4772 6.4862 6.5540 6.7210 6.7845 6.8473 + 6.8810 7.0678 7.1258 7.2420 7.2628 7.3908 8.5159 22.4711 + 22.5475 22.5895 22.6196 43.4765 43.8466 43.8776 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.199776 0.210656 + 2 O -0.174616 0.690015 + 3 H 0.347929 -0.006121 + 4 H 0.143399 -0.019068 + 5 C -0.360726 0.118024 + 6 C -0.139477 -0.004230 + 7 C -0.254698 0.000821 + 8 C 0.019497 -0.000253 + 9 O -0.476097 0.000205 + 10 H 0.107399 -0.001511 + 11 H 0.117992 -0.001039 + 12 H 0.075459 0.001903 + 13 H 0.104989 0.010344 + 14 H 0.111253 0.000290 + 15 H 0.088647 -0.000069 + 16 H 0.087169 0.000024 + 17 H 0.094966 0.000003 + 18 H 0.306691 0.000007 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5805 Y -0.0769 Z 0.3336 + Tot 1.6172 + Quadrupole Moments (Debye-Ang) + XX -43.1618 XY 2.8892 YY -44.1240 + XZ -11.9841 YZ -2.2050 ZZ -42.3123 + Octopole Moments (Debye-Ang^2) + XXX -37.0792 XXY -1.3118 XYY -0.0679 + YYY -4.5472 XXZ 1.6650 XYZ 2.7617 + YYZ 1.4155 XZZ -8.4610 YZZ -3.2047 + ZZZ 5.0540 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1076.3349 XXXY 74.7159 XXYY -223.1810 + XYYY 9.1489 YYYY -303.1766 XXXZ -134.1347 + XXYZ -21.9161 XYYZ -6.2184 YYYZ -4.6063 + XXZZ -182.4169 XYZZ 8.5965 YYZZ -64.2521 + XZZZ -15.9264 YZZZ -9.8860 ZZZZ -120.9199 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0051161 0.0119897 -0.0014464 -0.0135535 0.0102428 -0.0043035 + 2 0.0031387 0.0179274 0.0012766 -0.0189753 0.0102822 -0.0030318 + 3 -0.0006706 0.0040947 -0.0016446 -0.0023634 0.0046796 -0.0014015 + 7 8 9 10 11 12 + 1 0.0006435 -0.0001399 -0.0003717 -0.0050952 -0.0028118 -0.0000546 + 2 -0.0000506 -0.0001352 0.0005533 -0.0059926 -0.0051836 0.0000239 + 3 0.0001826 -0.0003500 0.0001275 -0.0003036 -0.0023130 -0.0001031 + 13 14 15 16 17 18 + 1 -0.0001347 -0.0003460 0.0000391 -0.0001037 0.0000860 0.0002438 + 2 0.0006694 -0.0003153 -0.0000740 0.0000035 0.0000861 -0.0002027 + 3 0.0001650 -0.0000598 -0.0001640 0.0000243 0.0001304 -0.0000306 + Max gradient component = 1.898E-02 + RMS gradient = 5.165E-03 + Gradient time: CPU 102.58 s wall 6.45 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.591725 G.B = -0.013339 + IRC --- bisector search: b = 0.063625 E = -384.591250 G.B = 0.026159 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.040365826919380E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4120017981 -1.1654776442 0.4296784519 + 2 O -2.7446138644 -0.3548361849 -0.5584161507 + 3 H -3.0450939946 -0.9601088199 1.1322998316 + 4 H -1.7593052975 0.8396646419 -0.2894579237 + 5 C -0.9916767738 1.5555648381 -0.0120709293 + 6 C 0.2215755652 0.7922209202 0.4805398641 + 7 C 0.8271805356 -0.1036663455 -0.5940943704 + 8 C 2.0480486732 -0.8743111386 -0.1192305622 + 9 O 3.1127710335 -0.0372399389 0.2948644636 + 10 H -0.8112216828 2.1181034269 -0.9271574361 + 11 H -1.4385044413 2.1969760386 0.7461523292 + 12 H -0.0697097548 0.1682990628 1.3335650260 + 13 H 0.9872663202 1.4747897760 0.8537340915 + 14 H 0.0777645932 -0.8205778751 -0.9439648521 + 15 H 1.1020794772 0.5028540162 -1.4664070872 + 16 H 1.7903032725 -1.4750360691 0.7557733822 + 17 H 2.3823013746 -1.5660978232 -0.9022266514 + 18 H 3.4171620090 0.4614351306 -0.4649134336 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 319.87353243 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000111 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6468 shell pairs + There are 35152 function pairs ( 44266 Cartesian) + Smallest overlap matrix eigenvalue = 1.79E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5915318417 7.77e-05 + 2 -384.5918117156 2.28e-05 + 3 -384.5918357404 1.64e-05 + 4 -384.5918469064 6.23e-06 + 5 -384.5918494260 3.90e-06 + 6 -384.5918505412 1.03e-06 + 7 -384.5918508096 4.72e-07 + 8 -384.5918508431 2.32e-07 + 9 -384.5918508544 1.39e-07 + 10 -384.5918508627 9.69e-08 + 11 -384.5918508679 7.42e-08 + 12 -384.5918508714 5.10e-08 + 13 -384.5918508736 2.27e-08 + 14 -384.5918508739 8.60e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 445.39s wall 28.00s + = 0.754202417 + SCF energy in the final basis set = -384.5918508739 + Total energy in the final basis set = -384.5918508739 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3722 -19.3423 -19.2402 -10.3193 -10.2711 -10.2694 -10.2571 -1.3160 + -1.1187 -0.9842 -0.8905 -0.8155 -0.7275 -0.6786 -0.6650 -0.6148 + -0.5831 -0.5810 -0.5509 -0.5298 -0.5082 -0.4897 -0.4490 -0.4376 + -0.4257 -0.4132 -0.3997 -0.3967 -0.3647 -0.3512 + -- Virtual -- + 0.0896 0.1129 0.1389 0.1535 0.1565 0.1712 0.1915 0.2059 + 0.2070 0.2114 0.2144 0.2233 0.2548 0.2770 0.2876 0.3009 + 0.3217 0.3225 0.3411 0.3619 0.3847 0.3937 0.4141 0.4378 + 0.4452 0.4526 0.4594 0.4689 0.4906 0.5010 0.5051 0.5093 + 0.5249 0.5287 0.5361 0.5432 0.5492 0.5576 0.5623 0.5779 + 0.5968 0.6039 0.6234 0.6414 0.6551 0.6642 0.6722 0.6957 + 0.7250 0.7308 0.7471 0.7712 0.8005 0.8444 0.8793 0.8991 + 0.9140 0.9209 0.9367 0.9608 0.9723 0.9824 1.0554 1.0758 + 1.0921 1.1138 1.1726 1.2070 1.2201 1.2328 1.2530 1.2585 + 1.2807 1.2974 1.3003 1.3287 1.3815 1.4009 1.4813 1.5104 + 1.5450 1.5586 1.5841 1.6280 1.6367 1.6495 1.6614 1.6690 + 1.6841 1.6982 1.7077 1.7289 1.7355 1.7528 1.8034 1.8159 + 1.8497 1.8633 1.8840 1.9107 1.9136 1.9353 1.9686 1.9763 + 1.9975 2.0263 2.0447 2.0579 2.0739 2.1253 2.1475 2.1571 + 2.1743 2.1853 2.2128 2.2555 2.2934 2.3206 2.3224 2.3423 + 2.3808 2.3933 2.4076 2.4091 2.4335 2.4706 2.5036 2.5264 + 2.5389 2.5524 2.5773 2.5786 2.6213 2.6302 2.6585 2.6639 + 2.6804 2.6885 2.7140 2.7475 2.7597 2.7669 2.7843 2.7871 + 2.7958 2.8009 2.8192 2.8532 2.8674 2.8853 2.9061 2.9588 + 2.9691 2.9993 3.0188 3.0735 3.1032 3.1352 3.1466 3.1558 + 3.1800 3.2266 3.2407 3.2563 3.2842 3.3173 3.3353 3.3394 + 3.3746 3.4022 3.4254 3.4346 3.4635 3.4878 3.5241 3.5482 + 3.5820 3.5930 3.6112 3.6361 3.6831 3.7149 3.7821 3.8041 + 3.8291 3.8424 3.9483 3.9568 3.9821 3.9971 4.0429 4.0608 + 4.1180 4.1775 4.2244 4.2621 4.2966 4.3793 4.4068 4.4942 + 4.5217 4.6176 4.6340 4.6632 4.6977 4.7389 4.7633 4.7873 + 4.7947 4.8211 4.8349 4.9164 4.9695 4.9930 5.1355 5.1960 + 5.3106 5.3573 5.4213 5.4439 5.5681 5.6009 5.6135 5.8434 + 5.8813 6.0133 6.0821 6.1790 6.2242 6.2735 6.3892 6.3979 + 6.4401 6.4499 6.4675 6.5541 6.6528 6.7846 6.8347 6.8812 + 7.0679 7.0949 7.2422 7.2600 7.3791 8.5153 22.4784 22.5606 + 22.5895 22.6179 43.4663 43.8313 43.8772 + + Beta MOs + -- Occupied -- +-19.3660 -19.3241 -19.2401 -10.3193 -10.2711 -10.2694 -10.2555 -1.2894 + -1.1186 -0.9432 -0.8891 -0.8130 -0.7248 -0.6759 -0.6510 -0.5819 + -0.5784 -0.5553 -0.5325 -0.5294 -0.5034 -0.4822 -0.4420 -0.4299 + -0.4227 -0.4013 -0.3924 -0.3776 -0.3521 + -- Virtual -- + -0.0507 0.0916 0.1131 0.1406 0.1539 0.1573 0.1791 0.1967 + 0.2063 0.2097 0.2133 0.2147 0.2238 0.2551 0.2781 0.2898 + 0.3022 0.3218 0.3242 0.3420 0.3663 0.3857 0.3951 0.4148 + 0.4385 0.4475 0.4567 0.4607 0.4697 0.4915 0.5044 0.5071 + 0.5147 0.5260 0.5298 0.5385 0.5468 0.5521 0.5594 0.5658 + 0.5795 0.5983 0.6048 0.6263 0.6459 0.6568 0.6656 0.6739 + 0.6966 0.7263 0.7363 0.7486 0.7723 0.8027 0.8457 0.8812 + 0.8999 0.9155 0.9229 0.9398 0.9638 0.9734 0.9837 1.0561 + 1.0765 1.0938 1.1159 1.1739 1.2087 1.2225 1.2340 1.2553 + 1.2603 1.2815 1.2994 1.3012 1.3471 1.3821 1.4074 1.4814 + 1.5253 1.5462 1.5619 1.5903 1.6336 1.6377 1.6513 1.6626 + 1.6700 1.6858 1.6998 1.7121 1.7319 1.7421 1.7536 1.8095 + 1.8175 1.8515 1.8643 1.8880 1.9136 1.9205 1.9358 1.9700 + 1.9780 1.9985 2.0273 2.0456 2.0638 2.0765 2.1307 2.1543 + 2.1638 2.1842 2.1917 2.2163 2.2599 2.3021 2.3217 2.3255 + 2.3441 2.3829 2.3942 2.4104 2.4163 2.4444 2.4720 2.5051 + 2.5279 2.5407 2.5545 2.5794 2.5798 2.6243 2.6356 2.6605 + 2.6654 2.6909 2.6940 2.7169 2.7484 2.7612 2.7694 2.7912 + 2.7935 2.8010 2.8025 2.8215 2.8570 2.8725 2.8901 2.9120 + 2.9614 2.9834 3.0049 3.0210 3.0852 3.1056 3.1425 3.1524 + 3.1579 3.1812 3.2301 3.2432 3.2574 3.2901 3.3185 3.3365 + 3.3401 3.3771 3.4033 3.4284 3.4382 3.4657 3.4885 3.5261 + 3.5493 3.5833 3.5943 3.6119 3.6370 3.6839 3.7168 3.7870 + 3.8068 3.8306 3.8435 3.9524 3.9575 3.9828 3.9975 4.0437 + 4.0631 4.1185 4.1795 4.2255 4.2632 4.3099 4.3810 4.4083 + 4.4962 4.5263 4.6192 4.6357 4.6641 4.6995 4.7463 4.7742 + 4.7931 4.8136 4.8281 4.8405 4.9459 4.9699 5.0047 5.1364 + 5.2450 5.3383 5.3574 5.4439 5.4580 5.5681 5.6245 5.6369 + 5.8435 5.8813 6.0133 6.0996 6.2206 6.2406 6.3200 6.3978 + 6.4384 6.4632 6.4795 6.4860 6.5542 6.7182 6.7846 6.8486 + 6.8812 7.0679 7.1295 7.2422 7.2703 7.3957 8.5298 22.4790 + 22.5622 22.5895 22.6180 43.4777 43.8456 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.195086 0.216942 + 2 O -0.171526 0.697917 + 3 H 0.348028 -0.006270 + 4 H 0.136454 -0.016196 + 5 C -0.353274 0.101565 + 6 C -0.140586 -0.003305 + 7 C -0.254027 0.000599 + 8 C 0.019575 -0.000222 + 9 O -0.476225 0.000171 + 10 H 0.104982 -0.001273 + 11 H 0.115445 -0.000754 + 12 H 0.073763 0.001652 + 13 H 0.105334 0.008921 + 14 H 0.110515 0.000283 + 15 H 0.088357 -0.000056 + 16 H 0.086966 0.000021 + 17 H 0.094586 -0.000000 + 18 H 0.306718 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6319 Y -0.1345 Z 0.3363 + Tot 1.6716 + Quadrupole Moments (Debye-Ang) + XX -42.9962 XY 3.0292 YY -44.1364 + XZ -11.9781 YZ -2.2090 ZZ -42.3185 + Octopole Moments (Debye-Ang^2) + XXX -37.5792 XXY -1.5408 XYY -0.0976 + YYY -4.6314 XXZ 1.6635 XYZ 2.7856 + YYZ 1.4455 XZZ -8.4754 YZZ -3.2198 + ZZZ 5.0626 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1074.7235 XXXY 75.6773 XXYY -222.8686 + XYYY 9.8136 YYYY -302.3357 XXXZ -133.9694 + XXYZ -21.9712 XYYZ -6.1968 YYYZ -4.5632 + XXZZ -182.3386 XYZZ 8.7615 YYZZ -64.1596 + XZZZ -15.8347 YZZZ -9.8169 ZZZZ -120.9253 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0033511 0.0134063 -0.0001701 -0.0025337 -0.0037484 -0.0013513 + 2 0.0044220 0.0178394 0.0008874 -0.0081502 -0.0042626 -0.0008127 + 3 -0.0005634 0.0058881 -0.0031351 0.0013649 -0.0006800 -0.0004985 + 7 8 9 10 11 12 + 1 0.0000003 -0.0000214 -0.0004056 -0.0045278 -0.0031026 -0.0004853 + 2 -0.0003198 -0.0000077 0.0004784 -0.0050384 -0.0037977 -0.0002092 + 3 -0.0002268 -0.0000322 0.0001114 -0.0013120 -0.0008679 0.0001980 + 13 14 15 16 17 18 + 1 -0.0005654 -0.0001740 0.0000690 -0.0001010 0.0000911 0.0002687 + 2 -0.0006735 -0.0001848 -0.0000380 0.0000275 0.0000279 -0.0001879 + 3 -0.0000189 -0.0000265 -0.0001476 -0.0000386 0.0000364 -0.0000513 + Max gradient component = 1.784E-02 + RMS gradient = 3.749E-03 + Gradient time: CPU 102.77 s wall 6.46 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 5 E= -384.591851 |G|= 0.027546 S_lin= 0.5604 S_tot= 0.5834 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4216581957 -1.1782198913 0.4313018847 + 2 O -2.7832449269 -0.4062414181 -0.5753830755 + 3 H -3.0446038075 -0.9626658230 1.1413338130 + 4 H -1.7520044164 0.8631500543 -0.2933910741 + 5 C -0.9808756369 1.5678477196 -0.0101113779 + 6 C 0.2254694322 0.7945627286 0.4819762116 + 7 C 0.8271796520 -0.1027448288 -0.5934407311 + 8 C 2.0481103145 -0.8742889190 -0.1191379153 + 9 O 3.1139399311 -0.0386184698 0.2945435648 + 10 H -0.7981744083 2.1326217938 -0.9233766832 + 11 H -1.4295642464 2.2079193772 0.7486531114 + 12 H -0.0683113500 0.1689019093 1.3329945016 + 13 H 0.9888954331 1.4767305158 0.8537886583 + 14 H 0.0782659195 -0.8200452980 -0.9438884019 + 15 H 1.1018807036 0.5029635859 -1.4659816902 + 16 H 1.7905941908 -1.4751153903 0.7558844735 + 17 H 2.3820389258 -1.5661781354 -0.9023316395 + 18 H 3.4163877325 0.4619765010 -0.4647655867 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.78576343 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35102 function pairs ( 44200 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5937818708 1.53e-04 + 2 -384.5952826233 3.97e-05 + 3 -384.5954520970 2.55e-05 + 4 -384.5954823783 1.24e-05 + 5 -384.5954927335 7.31e-06 + 6 -384.5954953956 1.53e-06 + 7 -384.5954959453 5.52e-07 + 8 -384.5954959918 3.05e-07 + 9 -384.5954960099 1.92e-07 + 10 -384.5954960256 1.36e-07 + 11 -384.5954960371 1.07e-07 + 12 -384.5954960447 6.93e-08 + 13 -384.5954960493 3.31e-08 + 14 -384.5954960499 1.19e-08 + 15 -384.5954960500 4.54e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 471.55s wall 29.00s + = 0.754089609 + SCF energy in the final basis set = -384.5954960500 + Total energy in the final basis set = -384.5954960500 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3758 -19.3438 -19.2400 -10.3191 -10.2710 -10.2688 -10.2564 -1.3182 + -1.1185 -0.9844 -0.8901 -0.8148 -0.7265 -0.6777 -0.6668 -0.6133 + -0.5844 -0.5811 -0.5515 -0.5296 -0.5082 -0.4901 -0.4480 -0.4370 + -0.4252 -0.4129 -0.3999 -0.3971 -0.3704 -0.3515 + -- Virtual -- + 0.0884 0.1131 0.1391 0.1533 0.1567 0.1715 0.1915 0.2059 + 0.2067 0.2113 0.2148 0.2233 0.2549 0.2757 0.2861 0.3010 + 0.3210 0.3218 0.3408 0.3599 0.3845 0.3930 0.4142 0.4379 + 0.4438 0.4525 0.4594 0.4690 0.4905 0.5001 0.5049 0.5096 + 0.5244 0.5283 0.5353 0.5422 0.5482 0.5574 0.5618 0.5777 + 0.5961 0.6048 0.6232 0.6402 0.6534 0.6637 0.6716 0.6953 + 0.7238 0.7270 0.7454 0.7691 0.7991 0.8463 0.8807 0.8974 + 0.9142 0.9207 0.9308 0.9579 0.9715 0.9824 1.0552 1.0757 + 1.0919 1.1129 1.1708 1.2056 1.2188 1.2317 1.2543 1.2571 + 1.2804 1.2977 1.2995 1.3283 1.3823 1.3988 1.4811 1.5219 + 1.5432 1.5536 1.5728 1.6183 1.6363 1.6479 1.6595 1.6675 + 1.6816 1.6974 1.7033 1.7210 1.7311 1.7539 1.7998 1.8155 + 1.8507 1.8629 1.8811 1.9112 1.9127 1.9350 1.9696 1.9786 + 1.9974 2.0271 2.0453 2.0562 2.0727 2.1238 2.1496 2.1611 + 2.1745 2.1826 2.2106 2.2492 2.2866 2.3202 2.3222 2.3415 + 2.3803 2.3926 2.4045 2.4089 2.4321 2.4720 2.5010 2.5262 + 2.5359 2.5527 2.5755 2.5785 2.6214 2.6263 2.6601 2.6621 + 2.6680 2.6896 2.7123 2.7473 2.7613 2.7665 2.7758 2.7846 + 2.7925 2.8002 2.8182 2.8521 2.8675 2.8811 2.9045 2.9561 + 2.9655 2.9965 3.0167 3.0652 3.1037 3.1180 3.1458 3.1553 + 3.1799 3.2232 3.2401 3.2567 3.2694 3.3134 3.3329 3.3410 + 3.3666 3.4007 3.4127 3.4311 3.4596 3.4875 3.5235 3.5473 + 3.5824 3.5945 3.6109 3.6352 3.6826 3.7139 3.7782 3.7983 + 3.8278 3.8431 3.9380 3.9574 3.9817 3.9972 4.0446 4.0610 + 4.1188 4.1775 4.2247 4.2638 4.2933 4.3828 4.4058 4.4955 + 4.5294 4.6204 4.6371 4.6637 4.7002 4.7335 4.7593 4.7868 + 4.7901 4.8173 4.8344 4.8988 4.9697 4.9874 5.1355 5.1833 + 5.2560 5.3575 5.3862 5.4443 5.5681 5.5987 5.6016 5.8437 + 5.8817 6.0138 6.0798 6.1741 6.2230 6.2595 6.3823 6.3982 + 6.4342 6.4434 6.4630 6.5541 6.5912 6.7849 6.8326 6.8813 + 7.0680 7.0841 7.2425 7.2596 7.3726 8.5146 22.4759 22.5521 + 22.5904 22.6192 43.4440 43.8179 43.8772 + + Beta MOs + -- Occupied -- +-19.3692 -19.3255 -19.2400 -10.3191 -10.2710 -10.2688 -10.2552 -1.2909 + -1.1185 -0.9423 -0.8891 -0.8130 -0.7246 -0.6756 -0.6521 -0.5814 + -0.5767 -0.5563 -0.5313 -0.5292 -0.5034 -0.4836 -0.4424 -0.4309 + -0.4227 -0.4013 -0.3927 -0.3780 -0.3519 + -- Virtual -- + -0.0514 0.0906 0.1132 0.1407 0.1537 0.1575 0.1796 0.1969 + 0.2062 0.2092 0.2133 0.2151 0.2238 0.2551 0.2772 0.2882 + 0.3020 0.3218 0.3228 0.3417 0.3639 0.3853 0.3943 0.4149 + 0.4385 0.4471 0.4560 0.4607 0.4697 0.4916 0.5043 0.5071 + 0.5140 0.5255 0.5294 0.5374 0.5454 0.5504 0.5589 0.5643 + 0.5791 0.5974 0.6057 0.6262 0.6448 0.6554 0.6647 0.6731 + 0.6962 0.7257 0.7327 0.7465 0.7701 0.8011 0.8474 0.8825 + 0.8985 0.9155 0.9233 0.9332 0.9607 0.9724 0.9836 1.0558 + 1.0762 1.0933 1.1149 1.1721 1.2074 1.2207 1.2331 1.2568 + 1.2583 1.2811 1.2996 1.3004 1.3469 1.3829 1.4061 1.4812 + 1.5344 1.5480 1.5609 1.5785 1.6232 1.6372 1.6492 1.6605 + 1.6688 1.6836 1.6992 1.7061 1.7273 1.7326 1.7546 1.8052 + 1.8163 1.8524 1.8640 1.8850 1.9129 1.9208 1.9353 1.9708 + 1.9798 1.9982 2.0280 2.0461 2.0614 2.0756 2.1291 2.1544 + 2.1689 2.1837 2.1921 2.2146 2.2547 2.2941 2.3216 2.3248 + 2.3434 2.3830 2.3934 2.4071 2.4145 2.4411 2.4731 2.5023 + 2.5279 2.5375 2.5545 2.5775 2.5794 2.6251 2.6310 2.6638 + 2.6685 2.6790 2.6924 2.7138 2.7482 2.7635 2.7690 2.7826 + 2.7902 2.7993 2.8010 2.8202 2.8548 2.8733 2.8870 2.9095 + 2.9614 2.9798 3.0027 3.0187 3.0751 3.1056 3.1287 3.1497 + 3.1568 3.1808 3.2280 3.2425 3.2575 3.2746 3.3142 3.3342 + 3.3414 3.3695 3.4016 3.4158 3.4318 3.4604 3.4880 3.5249 + 3.5481 3.5832 3.5954 3.6114 3.6359 3.6833 3.7154 3.7831 + 3.8011 3.8289 3.8438 3.9407 3.9579 3.9822 3.9975 4.0451 + 4.0625 4.1191 4.1790 4.2254 4.2647 4.3072 4.3841 4.4069 + 4.4968 4.5332 4.6215 4.6389 4.6648 4.7031 4.7460 4.7674 + 4.7901 4.8098 4.8257 4.8383 4.9305 4.9701 4.9978 5.1362 + 5.2333 5.2953 5.3575 5.4152 5.4443 5.5682 5.6210 5.6263 + 5.8437 5.8818 6.0138 6.0982 6.2171 6.2406 6.3077 6.3981 + 6.4318 6.4584 6.4767 6.4793 6.5542 6.6582 6.7850 6.8470 + 6.8813 7.0681 7.1187 7.2425 7.2699 7.3885 8.5298 22.4764 + 22.5532 22.5904 22.6193 43.4563 43.8320 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.187942 0.228784 + 2 O -0.169147 0.712689 + 3 H 0.348734 -0.006659 + 4 H 0.125062 -0.013800 + 5 C -0.353257 0.073616 + 6 C -0.135593 -0.002237 + 7 C -0.254805 0.000363 + 8 C 0.020079 -0.000197 + 9 O -0.476143 0.000126 + 10 H 0.104911 -0.001106 + 11 H 0.115048 -0.000317 + 12 H 0.072493 0.001413 + 13 H 0.104321 0.007010 + 14 H 0.110028 0.000324 + 15 H 0.088519 -0.000035 + 16 H 0.086572 0.000019 + 17 H 0.094457 -0.000001 + 18 H 0.306663 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6590 Y -0.1684 Z 0.3777 + Tot 1.7097 + Quadrupole Moments (Debye-Ang) + XX -43.0414 XY 3.0912 YY -44.1542 + XZ -12.0997 YZ -2.2548 ZZ -42.2968 + Octopole Moments (Debye-Ang^2) + XXX -37.1136 XXY -1.3078 XYY 0.0197 + YYY -4.1096 XXZ 2.0735 XYZ 2.8896 + YYZ 1.5345 XZZ -8.4458 YZZ -3.0526 + ZZZ 5.3451 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.3886 XXXY 72.6007 XXYY -224.6342 + XYYY 6.9975 YYYY -306.7591 XXXZ -135.8079 + XXYZ -22.4387 XYYZ -6.5693 YYYZ -5.0011 + XXZZ -183.3777 XYZZ 7.8233 YYZZ -65.0155 + XZZZ -17.0802 YZZZ -10.4451 ZZZZ -121.5089 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0037197 0.0095288 -0.0002552 -0.0006027 0.0006169 -0.0006915 + 2 0.0032680 0.0148872 0.0006720 -0.0053037 -0.0016846 -0.0005989 + 3 0.0006574 0.0029500 -0.0023732 0.0016602 0.0007102 -0.0000802 + 7 8 9 10 11 12 + 1 -0.0004994 -0.0000752 -0.0003958 -0.0053057 -0.0038427 -0.0003920 + 2 -0.0003560 0.0000994 0.0003841 -0.0053860 -0.0039276 -0.0006394 + 3 -0.0003011 0.0000931 0.0001224 -0.0017160 -0.0008833 0.0001561 + 13 14 15 16 17 18 + 1 -0.0021541 0.0000093 -0.0000437 -0.0000652 0.0001935 0.0002550 + 2 -0.0007487 -0.0003726 -0.0001477 0.0000238 0.0000209 -0.0001903 + 3 -0.0006924 -0.0002428 0.0000228 -0.0000359 0.0000227 -0.0000701 + Max gradient component = 1.489E-02 + RMS gradient = 3.002E-03 + Gradient time: CPU 101.66 s wall 6.39 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.591851 |G| = 0.027546 G.D1 = -0.027546 + IRC --- Point 2 E = -384.595496 |G| = 0.022058 G.D1 = -0.021129 + IRC --- Angle(G1/G2) = 16.69 Deg. Curvature = 0.0428 + IRC --- Minimum along SD direction = 0.643913 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.043531 + IRC --- chosen bisector length : B_len = 0.021765 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4235226903 -1.1777286985 0.4293074008 + 2 O -2.7810739805 -0.4073246093 -0.5722074566 + 3 H -3.0443897056 -0.9625963791 1.1410867565 + 4 H -1.7545703996 0.8609500111 -0.2944116794 + 5 C -0.9873860947 1.5647373112 -0.0123689411 + 6 C 0.2247667323 0.7944694597 0.4814022653 + 7 C 0.8280786070 -0.1025650887 -0.5932257458 + 8 C 2.0482147200 -0.8744789355 -0.1193517674 + 9 O 3.1140675552 -0.0386202149 0.2944838480 + 10 H -0.7951518202 2.1350533899 -0.9221794715 + 11 H -1.4271204122 2.2095143971 0.7489920495 + 12 H -0.0683052411 0.1697509047 1.3329989033 + 13 H 0.9919565572 1.4771071559 0.8550071197 + 14 H 0.0779985066 -0.8196412112 -0.9434898578 + 15 H 1.1020587881 0.5031744947 -1.4662354588 + 16 H 1.7905661302 -1.4751185463 0.7558935601 + 17 H 2.3818219964 -1.5661756469 -0.9023200123 + 18 H 3.4163159982 0.4620482180 -0.4647134688 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.89832226 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6461 shell pairs + There are 35109 function pairs ( 44210 Cartesian) + Smallest overlap matrix eigenvalue = 1.81E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5954299028 3.56e-05 + 2 -384.5954783970 6.55e-06 + 3 -384.5954809904 4.13e-06 + 4 -384.5954816752 1.70e-06 + 5 -384.5954818246 9.33e-07 + 6 -384.5954818864 4.35e-07 + 7 -384.5954819147 1.65e-07 + 8 -384.5954819223 9.12e-08 + 9 -384.5954819249 6.91e-08 + 10 -384.5954819273 5.44e-08 + 11 -384.5954819295 3.80e-08 + 12 -384.5954819309 1.31e-08 + 13 -384.5954819310 5.02e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 398.73s wall 25.00s + = 0.754051678 + SCF energy in the final basis set = -384.5954819310 + Total energy in the final basis set = -384.5954819310 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3764 -19.3430 -19.2399 -10.3191 -10.2709 -10.2692 -10.2563 -1.3221 + -1.1185 -0.9838 -0.8897 -0.8145 -0.7265 -0.6776 -0.6680 -0.6150 + -0.5859 -0.5811 -0.5514 -0.5293 -0.5078 -0.4900 -0.4484 -0.4364 + -0.4248 -0.4123 -0.3992 -0.3967 -0.3702 -0.3514 + -- Virtual -- + 0.0885 0.1131 0.1395 0.1533 0.1569 0.1738 0.1925 0.2058 + 0.2073 0.2114 0.2147 0.2233 0.2549 0.2763 0.2861 0.3007 + 0.3215 0.3220 0.3409 0.3602 0.3841 0.3929 0.4136 0.4379 + 0.4435 0.4524 0.4594 0.4688 0.4906 0.5003 0.5050 0.5095 + 0.5245 0.5280 0.5354 0.5425 0.5481 0.5572 0.5616 0.5772 + 0.5952 0.6047 0.6236 0.6403 0.6533 0.6632 0.6714 0.6953 + 0.7242 0.7271 0.7444 0.7692 0.7987 0.8458 0.8804 0.8975 + 0.9146 0.9204 0.9309 0.9584 0.9720 0.9823 1.0550 1.0762 + 1.0921 1.1133 1.1705 1.2054 1.2187 1.2320 1.2539 1.2570 + 1.2798 1.2972 1.3000 1.3294 1.3821 1.3982 1.4810 1.5214 + 1.5437 1.5538 1.5733 1.6197 1.6371 1.6486 1.6597 1.6675 + 1.6813 1.6978 1.7035 1.7201 1.7307 1.7534 1.8009 1.8152 + 1.8500 1.8631 1.8826 1.9109 1.9152 1.9347 1.9683 1.9779 + 1.9972 2.0273 2.0446 2.0565 2.0729 2.1241 2.1500 2.1618 + 2.1750 2.1824 2.2101 2.2502 2.2877 2.3201 2.3213 2.3414 + 2.3814 2.3928 2.4051 2.4100 2.4326 2.4700 2.5008 2.5257 + 2.5342 2.5515 2.5753 2.5782 2.6209 2.6259 2.6603 2.6626 + 2.6675 2.6877 2.7116 2.7466 2.7610 2.7650 2.7770 2.7850 + 2.7920 2.7998 2.8182 2.8512 2.8662 2.8837 2.9054 2.9568 + 2.9661 2.9962 3.0171 3.0666 3.1053 3.1179 3.1471 3.1562 + 3.1807 3.2251 3.2407 3.2570 3.2702 3.3163 3.3346 3.3409 + 3.3675 3.4015 3.4131 3.4316 3.4603 3.4876 3.5259 3.5480 + 3.5821 3.5912 3.6105 3.6358 3.6822 3.7111 3.7784 3.7981 + 3.8269 3.8410 3.9370 3.9566 3.9815 3.9974 4.0418 4.0592 + 4.1180 4.1771 4.2232 4.2639 4.3018 4.3834 4.4076 4.4970 + 4.5243 4.6194 4.6346 4.6647 4.6986 4.7327 4.7585 4.7838 + 4.7853 4.8163 4.8339 4.9016 4.9700 4.9880 5.1349 5.1841 + 5.2567 5.3575 5.3884 5.4442 5.5682 5.6059 5.6111 5.8435 + 5.8815 6.0137 6.0859 6.1877 6.2316 6.2613 6.3871 6.3985 + 6.4354 6.4451 6.4681 6.5541 6.5975 6.7850 6.8350 6.8812 + 7.0681 7.0943 7.2426 7.2707 7.3821 8.5368 22.4753 22.5495 + 22.5888 22.6151 43.4512 43.8195 43.8772 + + Beta MOs + -- Occupied -- +-19.3697 -19.3248 -19.2399 -10.3191 -10.2709 -10.2692 -10.2552 -1.2948 + -1.1185 -0.9420 -0.8887 -0.8127 -0.7245 -0.6753 -0.6533 -0.5814 + -0.5778 -0.5568 -0.5324 -0.5290 -0.5031 -0.4834 -0.4421 -0.4304 + -0.4227 -0.4014 -0.3929 -0.3774 -0.3519 + -- Virtual -- + -0.0504 0.0905 0.1132 0.1408 0.1537 0.1576 0.1807 0.1980 + 0.2061 0.2098 0.2146 0.2150 0.2239 0.2551 0.2776 0.2883 + 0.3017 0.3220 0.3232 0.3418 0.3643 0.3849 0.3943 0.4142 + 0.4385 0.4468 0.4558 0.4606 0.4695 0.4915 0.5041 0.5072 + 0.5142 0.5255 0.5290 0.5376 0.5461 0.5504 0.5585 0.5642 + 0.5786 0.5964 0.6057 0.6265 0.6450 0.6554 0.6642 0.6728 + 0.6962 0.7259 0.7330 0.7453 0.7702 0.8007 0.8470 0.8822 + 0.8986 0.9158 0.9230 0.9333 0.9612 0.9729 0.9834 1.0557 + 1.0767 1.0934 1.1154 1.1717 1.2073 1.2206 1.2333 1.2564 + 1.2583 1.2805 1.2993 1.3005 1.3480 1.3827 1.4058 1.4811 + 1.5341 1.5480 1.5611 1.5791 1.6244 1.6380 1.6499 1.6607 + 1.6689 1.6834 1.6995 1.7065 1.7266 1.7321 1.7540 1.8063 + 1.8161 1.8517 1.8642 1.8867 1.9122 1.9236 1.9350 1.9695 + 1.9791 1.9980 2.0282 2.0454 2.0617 2.0759 2.1295 2.1545 + 2.1690 2.1833 2.1939 2.2140 2.2557 2.2951 2.3209 2.3245 + 2.3432 2.3840 2.3938 2.4075 2.4152 2.4423 2.4712 2.5021 + 2.5277 2.5359 2.5530 2.5773 2.5790 2.6245 2.6308 2.6621 + 2.6685 2.6808 2.6904 2.7132 2.7476 2.7631 2.7672 2.7838 + 2.7908 2.7984 2.8006 2.8205 2.8541 2.8713 2.8894 2.9113 + 2.9615 2.9811 3.0020 3.0191 3.0767 3.1072 3.1286 3.1507 + 3.1579 3.1818 3.2293 3.2432 3.2581 3.2754 3.3172 3.3358 + 3.3413 3.3702 3.4024 3.4166 3.4322 3.4611 3.4880 3.5273 + 3.5488 3.5829 3.5921 3.6111 3.6364 3.6828 3.7126 3.7832 + 3.8011 3.8279 3.8418 3.9397 3.9571 3.9820 3.9978 4.0423 + 4.0607 4.1183 4.1785 4.2239 4.2647 4.3156 4.3845 4.4088 + 4.4981 4.5285 4.6206 4.6364 4.6658 4.7011 4.7450 4.7671 + 4.7874 4.8048 4.8246 4.8381 4.9339 4.9704 4.9980 5.1357 + 5.2338 5.2952 5.3576 5.4181 5.4443 5.5683 5.6284 5.6359 + 5.8435 5.8815 6.0137 6.1046 6.2308 6.2506 6.3080 6.3984 + 6.4365 6.4601 6.4806 6.4823 6.5542 6.6641 6.7850 6.8493 + 6.8812 7.0682 7.1287 7.2426 7.2806 7.3985 8.5521 22.4758 + 22.5506 22.5888 22.6151 43.4634 43.8337 43.8774 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.184873 0.232325 + 2 O -0.170452 0.710241 + 3 H 0.348395 -0.006778 + 4 H 0.125766 -0.013560 + 5 C -0.351311 0.072564 + 6 C -0.138565 -0.002314 + 7 C -0.254057 0.000356 + 8 C 0.020486 -0.000193 + 9 O -0.476185 0.000123 + 10 H 0.103981 -0.001090 + 11 H 0.114357 -0.000291 + 12 H 0.072334 0.001409 + 13 H 0.104587 0.006891 + 14 H 0.109559 0.000328 + 15 H 0.088434 -0.000034 + 16 H 0.086456 0.000019 + 17 H 0.094456 -0.000002 + 18 H 0.306633 0.000006 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6660 Y -0.1850 Z 0.3846 + Tot 1.7198 + Quadrupole Moments (Debye-Ang) + XX -43.0273 XY 3.1400 YY -44.1457 + XZ -12.1172 YZ -2.2513 ZZ -42.3132 + Octopole Moments (Debye-Ang^2) + XXX -37.1645 XXY -1.4271 XYY 0.0381 + YYY -4.0941 XXZ 2.1175 XYZ 2.8851 + YYZ 1.5520 XZZ -8.4045 YZZ -3.0616 + ZZZ 5.3688 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.4505 XXXY 72.9786 XXYY -224.6479 + XYYY 7.2154 YYYY -306.3596 XXXZ -135.8187 + XXYZ -22.4234 XYYZ -6.5869 YYYZ -4.9616 + XXZZ -183.4609 XYZZ 7.8806 YYZZ -64.9873 + XZZZ -17.0309 YZZZ -10.4025 ZZZZ -121.4044 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0021912 0.0112890 -0.0000549 0.0007230 -0.0046096 -0.0010580 + 2 0.0061354 0.0125129 0.0006995 -0.0045955 -0.0046758 -0.0019169 + 3 -0.0029181 0.0070020 -0.0027459 0.0022464 -0.0006575 -0.0004050 + 7 8 9 10 11 12 + 1 0.0003406 -0.0001664 -0.0003776 -0.0043156 -0.0033094 -0.0004033 + 2 -0.0001888 -0.0000652 0.0005311 -0.0043884 -0.0031502 -0.0003746 + 3 0.0000543 -0.0002648 0.0000514 -0.0022111 -0.0003233 0.0000546 + 13 14 15 16 17 18 + 1 -0.0000655 -0.0003357 -0.0000654 -0.0000897 0.0000922 0.0002150 + 2 0.0001426 -0.0004947 -0.0000746 0.0000046 0.0001515 -0.0002531 + 3 0.0002416 -0.0002482 -0.0000996 0.0000265 0.0001725 0.0000241 + Max gradient component = 1.251E-02 + RMS gradient = 3.141E-03 + Gradient time: CPU 101.02 s wall 6.35 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.595496 G.B = -0.003201 + IRC --- bisector search: b = 0.021765 E = -384.595482 G.B = 0.004521 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 9.048803309339772E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4224333441 -1.1780156819 0.4304726944 + 2 O -2.7823423737 -0.4066917460 -0.5740628379 + 3 H -3.0445147964 -0.9626369523 1.1412311013 + 4 H -1.7530712029 0.8622354044 -0.2938153824 + 5 C -0.9835823064 1.5665545927 -0.0110499414 + 6 C 0.2251772905 0.7945239529 0.4817375981 + 7 C 0.8275533852 -0.1026701033 -0.5933513527 + 8 C 2.0481537203 -0.8743679168 -0.1192268225 + 9 O 3.1139929897 -0.0386191953 0.2945187380 + 10 H -0.7969177920 2.1336327100 -0.9228789522 + 11 H -1.4285482423 2.2085824937 0.7487940222 + 12 H -0.0683088103 0.1692548722 1.3329963316 + 13 H 0.9901680704 1.4768871008 0.8542952236 + 14 H 0.0781547447 -0.8198773022 -0.9437227104 + 15 H 1.1019547408 0.5030512695 -1.4660871924 + 16 H 1.7905825248 -1.4751167024 0.7558882512 + 17 H 2.3819487392 -1.5661771008 -0.9023268056 + 18 H 3.4163579096 0.4620063168 -0.4647439191 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.83249573 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000112 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6460 shell pairs + There are 35102 function pairs ( 44200 Cartesian) + Smallest overlap matrix eigenvalue = 1.80E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5954927932 2.08e-05 + 2 -384.5955093716 3.84e-06 + 3 -384.5955102569 2.44e-06 + 4 -384.5955104937 1.01e-06 + 5 -384.5955105451 5.51e-07 + 6 -384.5955105667 2.55e-07 + 7 -384.5955105765 9.77e-08 + 8 -384.5955105792 5.35e-08 + 9 -384.5955105801 4.04e-08 + 10 -384.5955105809 3.19e-08 + 11 -384.5955105817 2.25e-08 + 12 -384.5955105822 7.94e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 363.43s wall 23.00s + = 0.754073663 + SCF energy in the final basis set = -384.5955105822 + Total energy in the final basis set = -384.5955105822 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3760 -19.3435 -19.2400 -10.3191 -10.2710 -10.2690 -10.2564 -1.3198 + -1.1185 -0.9841 -0.8899 -0.8147 -0.7265 -0.6777 -0.6673 -0.6140 + -0.5850 -0.5811 -0.5514 -0.5295 -0.5080 -0.4901 -0.4481 -0.4367 + -0.4251 -0.4126 -0.3996 -0.3969 -0.3704 -0.3514 + -- Virtual -- + 0.0885 0.1131 0.1393 0.1533 0.1568 0.1725 0.1919 0.2059 + 0.2069 0.2113 0.2148 0.2233 0.2549 0.2760 0.2861 0.3008 + 0.3212 0.3219 0.3409 0.3600 0.3843 0.3930 0.4140 0.4379 + 0.4437 0.4525 0.4594 0.4689 0.4905 0.5002 0.5049 0.5095 + 0.5245 0.5282 0.5353 0.5423 0.5481 0.5573 0.5617 0.5775 + 0.5957 0.6047 0.6234 0.6403 0.6533 0.6635 0.6715 0.6953 + 0.7240 0.7270 0.7450 0.7691 0.7989 0.8461 0.8806 0.8974 + 0.9143 0.9205 0.9308 0.9581 0.9717 0.9823 1.0551 1.0759 + 1.0920 1.1131 1.1706 1.2055 1.2187 1.2319 1.2542 1.2570 + 1.2801 1.2975 1.2997 1.3288 1.3822 1.3985 1.4811 1.5217 + 1.5434 1.5537 1.5730 1.6189 1.6366 1.6482 1.6596 1.6675 + 1.6815 1.6975 1.7034 1.7206 1.7309 1.7537 1.8003 1.8154 + 1.8504 1.8630 1.8818 1.9112 1.9136 1.9348 1.9691 1.9783 + 1.9974 2.0272 2.0450 2.0563 2.0728 2.1239 2.1498 2.1614 + 2.1747 2.1825 2.2104 2.2496 2.2870 2.3202 2.3218 2.3415 + 2.3808 2.3927 2.4048 2.4094 2.4323 2.4712 2.5009 2.5260 + 2.5352 2.5522 2.5754 2.5784 2.6212 2.6262 2.6609 2.6616 + 2.6678 2.6888 2.7120 2.7470 2.7612 2.7659 2.7762 2.7848 + 2.7923 2.8000 2.8182 2.8517 2.8670 2.8821 2.9048 2.9564 + 2.9657 2.9963 3.0169 3.0658 3.1044 3.1179 3.1464 3.1557 + 3.1802 3.2240 3.2403 3.2568 3.2697 3.3146 3.3336 3.3409 + 3.3670 3.4011 3.4128 3.4313 3.4599 3.4875 3.5245 3.5476 + 3.5823 3.5932 3.6107 3.6354 3.6824 3.7127 3.7783 3.7982 + 3.8274 3.8422 3.9375 3.9570 3.9816 3.9973 4.0434 4.0602 + 4.1184 4.1774 4.2241 4.2639 4.2969 4.3832 4.4065 4.4963 + 4.5271 4.6200 4.6361 4.6641 4.6996 4.7331 4.7590 4.7857 + 4.7880 4.8169 4.8342 4.8999 4.9699 4.9875 5.1353 5.1836 + 5.2563 5.3575 5.3871 5.4443 5.5682 5.6017 5.6056 5.8436 + 5.8816 6.0137 6.0824 6.1798 6.2266 6.2602 6.3843 6.3983 + 6.4347 6.4441 6.4651 6.5541 6.5938 6.7850 6.8336 6.8812 + 7.0681 7.0883 7.2425 7.2642 7.3765 8.5239 22.4757 22.5511 + 22.5898 22.6174 43.4470 43.8186 43.8772 + + Beta MOs + -- Occupied -- +-19.3694 -19.3252 -19.2400 -10.3191 -10.2710 -10.2690 -10.2552 -1.2925 + -1.1185 -0.9422 -0.8889 -0.8129 -0.7246 -0.6754 -0.6526 -0.5814 + -0.5772 -0.5565 -0.5318 -0.5291 -0.5032 -0.4835 -0.4423 -0.4307 + -0.4227 -0.4014 -0.3928 -0.3778 -0.3519 + -- Virtual -- + -0.0510 0.0905 0.1132 0.1408 0.1537 0.1575 0.1801 0.1974 + 0.2062 0.2095 0.2138 0.2150 0.2238 0.2551 0.2774 0.2883 + 0.3018 0.3219 0.3230 0.3417 0.3640 0.3851 0.3943 0.4146 + 0.4385 0.4470 0.4559 0.4606 0.4696 0.4916 0.5042 0.5072 + 0.5141 0.5255 0.5292 0.5375 0.5457 0.5504 0.5587 0.5643 + 0.5789 0.5970 0.6057 0.6263 0.6449 0.6554 0.6645 0.6730 + 0.6962 0.7257 0.7329 0.7460 0.7701 0.8010 0.8472 0.8823 + 0.8985 0.9156 0.9232 0.9332 0.9610 0.9726 0.9835 1.0558 + 1.0764 1.0934 1.1151 1.1719 1.2074 1.2207 1.2332 1.2566 + 1.2583 1.2809 1.2996 1.3003 1.3473 1.3828 1.4060 1.4812 + 1.5343 1.5480 1.5610 1.5788 1.6237 1.6375 1.6495 1.6606 + 1.6688 1.6835 1.6993 1.7063 1.7270 1.7324 1.7544 1.8057 + 1.8162 1.8521 1.8641 1.8857 1.9126 1.9220 1.9352 1.9702 + 1.9795 1.9981 2.0281 2.0458 2.0615 2.0757 2.1293 2.1544 + 2.1690 2.1836 2.1929 2.2143 2.2551 2.2945 2.3213 2.3246 + 2.3433 2.3834 2.3936 2.4073 2.4148 2.4416 2.4723 2.5022 + 2.5278 2.5369 2.5539 2.5774 2.5792 2.6249 2.6309 2.6631 + 2.6685 2.6798 2.6916 2.7135 2.7479 2.7634 2.7683 2.7831 + 2.7904 2.7990 2.8008 2.8203 2.8545 2.8725 2.8880 2.9102 + 2.9615 2.9804 3.0024 3.0188 3.0758 3.1063 3.1286 3.1502 + 3.1572 3.1812 3.2286 3.2428 3.2577 3.2750 3.3154 3.3348 + 3.3413 3.3698 3.4020 3.4160 3.4319 3.4607 3.4880 3.5259 + 3.5484 3.5831 3.5940 3.6113 3.6361 3.6831 3.7142 3.7832 + 3.8011 3.8285 3.8430 3.9403 3.9576 3.9821 3.9976 4.0439 + 4.0618 4.1188 4.1788 4.2248 4.2647 4.3107 4.3844 4.4077 + 4.4975 4.5311 4.6211 4.6379 4.6652 4.7023 4.7456 4.7672 + 4.7890 4.8077 4.8252 4.8382 4.9320 4.9702 4.9978 5.1360 + 5.2335 5.2953 5.3575 5.4163 5.4443 5.5682 5.6241 5.6303 + 5.8436 5.8816 6.0138 6.1009 6.2228 6.2447 6.3078 6.3982 + 6.4338 6.4591 6.4786 6.4802 6.5542 6.6607 6.7850 6.8479 + 6.8813 7.0681 7.1229 7.2426 7.2744 7.3926 8.5391 22.4762 + 22.5522 22.5898 22.6174 43.4593 43.8327 43.8775 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.186667 0.230258 + 2 O -0.169688 0.711673 + 3 H 0.348596 -0.006707 + 4 H 0.125354 -0.013700 + 5 C -0.352435 0.073174 + 6 C -0.136831 -0.002270 + 7 C -0.254493 0.000361 + 8 C 0.020248 -0.000195 + 9 O -0.476161 0.000125 + 10 H 0.104520 -0.001099 + 11 H 0.114756 -0.000306 + 12 H 0.072424 0.001412 + 13 H 0.104431 0.006960 + 14 H 0.109832 0.000326 + 15 H 0.088483 -0.000034 + 16 H 0.086524 0.000019 + 17 H 0.094456 -0.000001 + 18 H 0.306651 0.000006 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6619 Y -0.1753 Z 0.3806 + Tot 1.7139 + Quadrupole Moments (Debye-Ang) + XX -43.0355 XY 3.1115 YY -44.1506 + XZ -12.1071 YZ -2.2534 ZZ -42.3035 + Octopole Moments (Debye-Ang^2) + XXX -37.1351 XXY -1.3574 XYY 0.0271 + YYY -4.1028 XXZ 2.0920 XYZ 2.8878 + YYZ 1.5418 XZZ -8.4288 YZZ -3.0563 + ZZZ 5.3550 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1084.4132 XXXY 72.7580 XXYY -224.6394 + XYYY 7.0877 YYYY -306.5912 XXXZ -135.8131 + XXYZ -22.4325 XYYZ -6.5767 YYYZ -4.9848 + XXZZ -183.4118 XYZZ 7.8471 YYZZ -65.0034 + XZZZ -17.0598 YZZZ -10.4275 ZZZZ -121.4650 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030884 0.0102562 -0.0001720 -0.0000576 -0.0015510 -0.0008449 + 2 0.0044455 0.0139144 0.0006829 -0.0050151 -0.0029092 -0.0011540 + 3 -0.0008120 0.0046170 -0.0025275 0.0019015 0.0001428 -0.0002158 + 7 8 9 10 11 12 + 1 -0.0001501 -0.0001130 -0.0003882 -0.0048972 -0.0036204 -0.0003967 + 2 -0.0002862 0.0000309 0.0004452 -0.0049759 -0.0036086 -0.0005291 + 3 -0.0001533 -0.0000556 0.0000929 -0.0019187 -0.0006543 0.0001139 + 13 14 15 16 17 18 + 1 -0.0012810 -0.0001342 -0.0000527 -0.0000754 0.0001514 0.0002384 + 2 -0.0003746 -0.0004234 -0.0001173 0.0000158 0.0000752 -0.0002164 + 3 -0.0003018 -0.0002450 -0.0000281 -0.0000100 0.0000849 -0.0000310 + Max gradient component = 1.391E-02 + RMS gradient = 2.984E-03 + Gradient time: CPU 101.62 s wall 6.39 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 6 E= -384.595511 |G|= 0.021930 S_lin= 0.6783 S_tot= 0.7324 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4336119280 -1.1941061151 0.4334115826 + 2 O -2.8194647083 -0.4570545749 -0.5907739973 + 3 H -3.0438921556 -0.9651085630 1.1503792437 + 4 H -1.7528627611 0.8803875621 -0.3006977550 + 5 C -0.9779685415 1.5770844738 -0.0115668572 + 6 C 0.2282353143 0.7987009124 0.4825188407 + 7 C 0.8280965870 -0.1016342141 -0.5927963989 + 8 C 2.0485627394 -0.8744798310 -0.1190256490 + 9 O 3.1153982093 -0.0402305353 0.2941824993 + 10 H -0.7791923050 2.1516427544 -0.9159342777 + 11 H -1.4154442359 2.2216438842 0.7511623332 + 12 H -0.0668728523 0.1711700135 1.3325840602 + 13 H 0.9948044673 1.4782429955 0.8553877120 + 14 H 0.0786406456 -0.8183448303 -0.9428359621 + 15 H 1.1021456341 0.5034757637 -1.4659855809 + 16 H 1.7908553618 -1.4751739358 0.7559243941 + 17 H 2.3814007504 -1.5664492659 -0.9026342652 + 18 H 3.4154950254 0.4627895179 -0.4646318790 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.63352462 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5971540074 1.34e-04 + 2 -384.5982977570 3.30e-05 + 3 -384.5984236235 1.90e-05 + 4 -384.5984404376 1.12e-05 + 5 -384.5984475337 5.35e-06 + 6 -384.5984489979 1.31e-06 + 7 -384.5984493604 4.21e-07 + 8 -384.5984493893 2.39e-07 + 9 -384.5984494008 1.55e-07 + 10 -384.5984494111 1.18e-07 + 11 -384.5984494193 9.42e-08 + 12 -384.5984494262 5.76e-08 + 13 -384.5984494299 2.34e-08 + 14 -384.5984494302 8.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 439.87s wall 28.00s + = 0.754041651 + SCF energy in the final basis set = -384.5984494302 + Total energy in the final basis set = -384.5984494302 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3781 -19.3451 -19.2400 -10.3191 -10.2709 -10.2691 -10.2570 -1.3189 + -1.1185 -0.9851 -0.8894 -0.8141 -0.7259 -0.6768 -0.6679 -0.6121 + -0.5852 -0.5810 -0.5519 -0.5293 -0.5080 -0.4903 -0.4479 -0.4363 + -0.4246 -0.4124 -0.4002 -0.3972 -0.3758 -0.3516 + -- Virtual -- + 0.0876 0.1130 0.1391 0.1531 0.1567 0.1712 0.1911 0.2056 + 0.2064 0.2111 0.2150 0.2233 0.2545 0.2742 0.2841 0.3003 + 0.3198 0.3218 0.3402 0.3572 0.3836 0.3920 0.4137 0.4378 + 0.4426 0.4523 0.4595 0.4687 0.4901 0.4993 0.5047 0.5097 + 0.5238 0.5277 0.5345 0.5416 0.5474 0.5568 0.5610 0.5765 + 0.5939 0.6054 0.6237 0.6390 0.6514 0.6621 0.6705 0.6948 + 0.7207 0.7245 0.7424 0.7667 0.7968 0.8472 0.8810 0.8951 + 0.9122 0.9202 0.9269 0.9550 0.9712 0.9822 1.0545 1.0762 + 1.0911 1.1128 1.1673 1.2031 1.2175 1.2301 1.2532 1.2562 + 1.2789 1.2969 1.2989 1.3273 1.3821 1.3956 1.4806 1.5236 + 1.5404 1.5493 1.5679 1.6129 1.6363 1.6478 1.6585 1.6648 + 1.6783 1.6968 1.7012 1.7112 1.7293 1.7535 1.8000 1.8146 + 1.8500 1.8617 1.8786 1.9078 1.9129 1.9339 1.9678 1.9791 + 1.9963 2.0273 2.0445 2.0553 2.0712 2.1225 2.1505 2.1638 + 2.1744 2.1790 2.2058 2.2420 2.2819 2.3172 2.3221 2.3400 + 2.3796 2.3922 2.4020 2.4106 2.4311 2.4691 2.4981 2.5247 + 2.5313 2.5511 2.5741 2.5773 2.6175 2.6237 2.6427 2.6615 + 2.6723 2.6871 2.7103 2.7462 2.7571 2.7650 2.7665 2.7817 + 2.7898 2.7989 2.8171 2.8496 2.8683 2.8761 2.9036 2.9477 + 2.9627 2.9970 3.0155 3.0578 3.1012 3.1059 3.1475 3.1560 + 3.1804 3.2197 3.2397 3.2533 3.2614 3.3136 3.3316 3.3417 + 3.3591 3.3989 3.4058 3.4308 3.4588 3.4866 3.5263 3.5473 + 3.5811 3.5911 3.6093 3.6350 3.6811 3.7075 3.7751 3.7926 + 3.8259 3.8405 3.9302 3.9566 3.9813 3.9975 4.0419 4.0592 + 4.1180 4.1756 4.2232 4.2642 4.2891 4.3856 4.4064 4.4964 + 4.5309 4.6199 4.6366 4.6656 4.6993 4.7240 4.7555 4.7836 + 4.7888 4.8138 4.8328 4.8860 4.9697 4.9848 5.1340 5.1771 + 5.2140 5.3575 5.3725 5.4444 5.5680 5.5905 5.6005 5.8438 + 5.8820 6.0143 6.0794 6.1686 6.2206 6.2481 6.3762 6.3979 + 6.4285 6.4369 6.4573 6.5438 6.5547 6.7851 6.8307 6.8812 + 7.0679 7.0773 7.2425 7.2574 7.3646 8.5075 22.4717 22.5419 + 22.5890 22.6143 43.4235 43.8077 43.8769 + + Beta MOs + -- Occupied -- +-19.3713 -19.3267 -19.2400 -10.3191 -10.2709 -10.2691 -10.2561 -1.2912 + -1.1185 -0.9423 -0.8887 -0.8128 -0.7244 -0.6751 -0.6527 -0.5811 + -0.5754 -0.5568 -0.5305 -0.5288 -0.5031 -0.4844 -0.4429 -0.4313 + -0.4227 -0.4015 -0.3934 -0.3787 -0.3518 + -- Virtual -- + -0.0523 0.0898 0.1131 0.1406 0.1535 0.1576 0.1797 0.1964 + 0.2059 0.2087 0.2130 0.2153 0.2238 0.2548 0.2761 0.2859 + 0.3011 0.3214 0.3219 0.3411 0.3606 0.3843 0.3932 0.4142 + 0.4383 0.4464 0.4556 0.4607 0.4694 0.4915 0.5039 0.5069 + 0.5134 0.5248 0.5287 0.5363 0.5448 0.5490 0.5580 0.5631 + 0.5778 0.5950 0.6064 0.6268 0.6436 0.6537 0.6629 0.6718 + 0.6957 0.7248 0.7284 0.7430 0.7676 0.7987 0.8483 0.8829 + 0.8967 0.9136 0.9234 0.9283 0.9576 0.9719 0.9832 1.0552 + 1.0767 1.0923 1.1149 1.1687 1.2050 1.2191 1.2315 1.2555 + 1.2575 1.2796 1.2989 1.2998 1.3455 1.3827 1.4037 1.4807 + 1.5329 1.5500 1.5609 1.5710 1.6169 1.6372 1.6489 1.6592 + 1.6667 1.6803 1.6986 1.7030 1.7167 1.7304 1.7541 1.8049 + 1.8153 1.8517 1.8631 1.8823 1.9100 1.9204 1.9341 1.9689 + 1.9801 1.9968 2.0280 2.0452 2.0599 2.0743 2.1281 2.1544 + 2.1716 2.1811 2.1930 2.2110 2.2483 2.2874 2.3192 2.3242 + 2.3416 2.3829 2.3931 2.4041 2.4140 2.4390 2.4700 2.4991 + 2.5271 2.5324 2.5523 2.5758 2.5783 2.6238 2.6274 2.6611 + 2.6651 2.6740 2.6896 2.7112 2.7472 2.7646 2.7653 2.7714 + 2.7855 2.7970 2.7998 2.8192 2.8516 2.8744 2.8838 2.9078 + 2.9606 2.9708 3.0044 3.0174 3.0660 3.1066 3.1151 3.1509 + 3.1574 3.1813 3.2258 3.2418 3.2557 3.2628 3.3142 3.3328 + 3.3421 3.3612 3.3996 3.4070 3.4312 3.4592 3.4870 3.5273 + 3.5480 3.5816 3.5917 3.6097 3.6355 3.6816 3.7087 3.7797 + 3.7956 3.8266 3.8411 3.9319 3.9570 3.9817 3.9977 4.0422 + 4.0603 4.1183 4.1766 4.2237 4.2649 4.3033 4.3863 4.4073 + 4.4972 4.5338 4.6206 4.6382 4.6666 4.7037 4.7417 4.7589 + 4.7853 4.8091 4.8234 4.8359 4.9188 4.9700 4.9951 5.1346 + 5.2277 5.2589 5.3575 5.3981 5.4444 5.5680 5.6130 5.6256 + 5.8438 5.8820 6.0143 6.0985 6.2125 6.2387 6.2974 6.3979 + 6.4259 6.4530 6.4729 6.4743 6.5540 6.6110 6.7851 6.8453 + 6.8812 7.0681 7.1121 7.2426 7.2680 7.3801 8.5230 22.4722 + 22.5426 22.5890 22.6144 43.4364 43.8216 43.8771 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.183499 0.236443 + 2 O -0.167595 0.722424 + 3 H 0.349198 -0.006890 + 4 H 0.118174 -0.011752 + 5 C -0.350824 0.054912 + 6 C -0.135504 -0.001228 + 7 C -0.254820 0.000051 + 8 C 0.020724 -0.000105 + 9 O -0.476094 0.000100 + 10 H 0.104443 -0.000951 + 11 H 0.114357 -0.000021 + 12 H 0.071572 0.001185 + 13 H 0.104277 0.005630 + 14 H 0.109956 0.000201 + 15 H 0.088338 -0.000015 + 16 H 0.086343 0.000011 + 17 H 0.094288 -0.000002 + 18 H 0.306665 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6569 Y -0.1624 Z 0.4171 + Tot 1.7163 + Quadrupole Moments (Debye-Ang) + XX -43.1692 XY 3.1031 YY -44.1577 + XZ -12.2006 YZ -2.2882 ZZ -42.2953 + Octopole Moments (Debye-Ang^2) + XXX -36.2919 XXY -0.9296 XYY 0.3026 + YYY -3.3146 XXZ 2.4661 XYZ 2.9814 + YYZ 1.6442 XZZ -8.3385 YZZ -2.8647 + ZZZ 5.6727 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.6074 XXXY 69.0776 XXYY -226.9723 + XYYY 3.9153 YYYY -311.0237 XXXZ -137.4580 + XXYZ -22.8548 XYYZ -6.9687 YYYZ -5.3226 + XXZZ -184.6161 XYZZ 6.8652 YYZZ -65.9353 + XZZZ -18.2871 YZZZ -10.9460 ZZZZ -122.1115 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0034690 0.0066346 0.0002455 0.0002317 -0.0002593 -0.0000900 + 2 0.0020614 0.0133904 0.0001549 -0.0041209 -0.0011062 0.0000827 + 3 0.0029526 -0.0003083 -0.0019873 0.0017609 0.0001579 0.0000960 + 7 8 9 10 11 12 + 1 -0.0004417 0.0000402 -0.0005210 -0.0046239 -0.0033595 -0.0003545 + 2 -0.0009071 0.0000440 0.0002175 -0.0046612 -0.0031228 -0.0011193 + 3 -0.0004315 0.0002023 0.0002035 -0.0016923 -0.0004377 0.0003838 + 13 14 15 16 17 18 + 1 -0.0014792 0.0002445 -0.0001774 -0.0000437 0.0002139 0.0002709 + 2 -0.0004552 -0.0003535 -0.0000901 0.0000616 0.0000438 -0.0001200 + 3 -0.0003628 -0.0003487 0.0000614 -0.0000824 0.0000169 -0.0001844 + Max gradient component = 1.339E-02 + RMS gradient = 2.536E-03 + Gradient time: CPU 100.76 s wall 6.34 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.595511 |G| = 0.021930 G.D1 = -0.021930 + IRC --- Point 2 E = -384.598449 |G| = 0.018637 G.D1 = -0.017324 + IRC --- Angle(G1/G2) = 21.63 Deg. Curvature = 0.0307 + IRC --- Minimum along SD direction = 0.714141 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.056296 + IRC --- chosen bisector length : B_len = 0.028148 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4354101971 -1.1904508469 0.4256543548 + 2 O -2.8150324720 -0.4603893373 -0.5817619322 + 3 H -3.0447262168 -0.9642026078 1.1500372537 + 4 H -1.7534603918 0.8800873295 -0.3010065278 + 5 C -0.9802232214 1.5741753388 -0.0116447652 + 6 C 0.2268978925 0.7964364106 0.4819237351 + 7 C 0.8287657088 -0.1002205010 -0.5921548923 + 8 C 2.0482726861 -0.8745175390 -0.1195571531 + 9 O 3.1158050440 -0.0398880198 0.2939171855 + 10 H -0.7782079211 2.1525641891 -0.9158026833 + 11 H -1.4148419193 2.2217634625 0.7509103413 + 12 H -0.0668359224 0.1725960273 1.3319727592 + 13 H 0.9956363357 1.4785344549 0.8556140888 + 14 H 0.0778769934 -0.8183583392 -0.9425368197 + 15 H 1.1024280086 0.5034553390 -1.4661670739 + 16 H 1.7908120656 -1.4752764429 0.7560818189 + 17 H 2.3812192723 -1.5664064503 -0.9025164698 + 18 H 3.4153495018 0.4626535445 -0.4642951764 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 318.10507511 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5979402742 8.58e-05 + 2 -384.5981943748 1.70e-05 + 3 -384.5982052502 1.56e-05 + 4 -384.5982122630 5.75e-06 + 5 -384.5982136303 1.90e-06 + 6 -384.5982139987 9.94e-07 + 7 -384.5982141402 3.07e-07 + 8 -384.5982141568 1.27e-07 + 9 -384.5982141586 7.08e-08 + 10 -384.5982141597 4.60e-08 + 11 -384.5982141605 3.75e-08 + 12 -384.5982141617 2.35e-08 + 13 -384.5982141624 8.83e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 399.11s wall 25.00s + = 0.753963168 + SCF energy in the final basis set = -384.5982141624 + Total energy in the final basis set = -384.5982141624 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3800 -19.3418 -19.2398 -10.3191 -10.2710 -10.2689 -10.2564 -1.3301 + -1.1184 -0.9814 -0.8895 -0.8140 -0.7259 -0.6772 -0.6706 -0.6166 + -0.5890 -0.5810 -0.5520 -0.5293 -0.5078 -0.4901 -0.4476 -0.4357 + -0.4243 -0.4112 -0.3981 -0.3959 -0.3734 -0.3516 + -- Virtual -- + 0.0871 0.1131 0.1399 0.1529 0.1572 0.1779 0.1949 0.2055 + 0.2080 0.2119 0.2148 0.2235 0.2549 0.2750 0.2849 0.3005 + 0.3205 0.3219 0.3403 0.3583 0.3833 0.3922 0.4131 0.4379 + 0.4414 0.4524 0.4592 0.4686 0.4902 0.5000 0.5048 0.5098 + 0.5237 0.5272 0.5347 0.5412 0.5474 0.5570 0.5610 0.5768 + 0.5935 0.6054 0.6239 0.6393 0.6514 0.6618 0.6705 0.6949 + 0.7222 0.7248 0.7425 0.7675 0.7966 0.8472 0.8813 0.8953 + 0.9129 0.9197 0.9274 0.9556 0.9715 0.9818 1.0544 1.0762 + 1.0915 1.1131 1.1678 1.2035 1.2171 1.2311 1.2538 1.2579 + 1.2794 1.2971 1.2995 1.3324 1.3827 1.3956 1.4808 1.5241 + 1.5414 1.5494 1.5679 1.6142 1.6371 1.6479 1.6584 1.6651 + 1.6791 1.6977 1.7017 1.7111 1.7292 1.7536 1.8004 1.8144 + 1.8505 1.8628 1.8823 1.9093 1.9213 1.9342 1.9677 1.9793 + 1.9967 2.0282 2.0443 2.0576 2.0721 2.1231 2.1513 2.1683 + 2.1778 2.1803 2.2064 2.2434 2.2838 2.3177 2.3225 2.3401 + 2.3832 2.3928 2.4036 2.4114 2.4323 2.4694 2.4980 2.5246 + 2.5318 2.5515 2.5745 2.5776 2.6159 2.6217 2.6442 2.6616 + 2.6712 2.6872 2.7103 2.7464 2.7611 2.7652 2.7713 2.7842 + 2.7914 2.7992 2.8180 2.8500 2.8693 2.8855 2.9061 2.9536 + 2.9636 2.9991 3.0157 3.0618 3.1012 3.1069 3.1488 3.1569 + 3.1813 3.2211 3.2403 3.2542 3.2618 3.3143 3.3326 3.3421 + 3.3603 3.3992 3.4062 3.4318 3.4584 3.4863 3.5281 3.5474 + 3.5818 3.5901 3.6104 3.6358 3.6818 3.7077 3.7733 3.7923 + 3.8266 3.8410 3.9303 3.9569 3.9812 3.9986 4.0422 4.0595 + 4.1180 4.1756 4.2232 4.2662 4.3147 4.3859 4.4082 4.4955 + 4.5310 4.6216 4.6376 4.6672 4.7010 4.7239 4.7559 4.7725 + 4.7841 4.8130 4.8335 4.8913 4.9705 4.9879 5.1347 5.1783 + 5.2097 5.3575 5.3739 5.4443 5.5685 5.6122 5.6303 5.8430 + 5.8806 6.0137 6.0814 6.2108 6.2393 6.2633 6.3916 6.4004 + 6.4323 6.4429 6.4714 6.5523 6.5572 6.7855 6.8375 6.8807 + 7.0683 7.1091 7.2431 7.2879 7.3954 8.5761 22.4709 22.5415 + 22.5875 22.6165 43.4449 43.8124 43.8766 + + Beta MOs + -- Occupied -- +-19.3729 -19.3236 -19.2398 -10.3191 -10.2710 -10.2689 -10.2556 -1.3023 + -1.1184 -0.9393 -0.8888 -0.8127 -0.7244 -0.6750 -0.6554 -0.5812 + -0.5781 -0.5583 -0.5331 -0.5290 -0.5034 -0.4848 -0.4426 -0.4312 + -0.4228 -0.4016 -0.3930 -0.3755 -0.3519 + -- Virtual -- + -0.0483 0.0891 0.1132 0.1409 0.1533 0.1577 0.1824 0.1999 + 0.2058 0.2098 0.2150 0.2184 0.2244 0.2551 0.2768 0.2871 + 0.3013 0.3219 0.3223 0.3412 0.3620 0.3841 0.3935 0.4136 + 0.4384 0.4456 0.4549 0.4604 0.4692 0.4914 0.5039 0.5071 + 0.5141 0.5247 0.5281 0.5366 0.5447 0.5489 0.5582 0.5632 + 0.5781 0.5945 0.6064 0.6268 0.6441 0.6538 0.6627 0.6718 + 0.6958 0.7254 0.7297 0.7431 0.7685 0.7985 0.8482 0.8832 + 0.8968 0.9144 0.9229 0.9288 0.9583 0.9722 0.9828 1.0551 + 1.0767 1.0927 1.1152 1.1691 1.2054 1.2187 1.2324 1.2559 + 1.2593 1.2800 1.2993 1.3000 1.3503 1.3832 1.4046 1.4809 + 1.5330 1.5502 1.5616 1.5709 1.6181 1.6379 1.6491 1.6591 + 1.6670 1.6812 1.6994 1.7038 1.7166 1.7303 1.7541 1.8053 + 1.8151 1.8520 1.8640 1.8865 1.9105 1.9296 1.9344 1.9688 + 1.9803 1.9972 2.0289 2.0449 2.0618 2.0756 2.1284 2.1547 + 2.1723 2.1822 2.2018 2.2112 2.2498 2.2894 2.3194 2.3250 + 2.3418 2.3865 2.3938 2.4058 2.4144 2.4403 2.4703 2.4991 + 2.5272 2.5328 2.5526 2.5762 2.5786 2.6223 2.6250 2.6620 + 2.6661 2.6727 2.6895 2.7113 2.7473 2.7647 2.7661 2.7779 + 2.7883 2.7985 2.8004 2.8205 2.8523 2.8748 2.8914 2.9131 + 2.9617 2.9764 3.0061 3.0176 3.0703 3.1077 3.1147 3.1520 + 3.1585 3.1821 3.2266 3.2429 3.2566 3.2634 3.3149 3.3338 + 3.3425 3.3624 3.4000 3.4074 3.4322 3.4588 3.4867 3.5292 + 3.5482 3.5823 3.5907 3.6108 3.6363 3.6823 3.7089 3.7784 + 3.7952 3.8273 3.8416 3.9320 3.9572 3.9816 3.9988 4.0425 + 4.0605 4.1183 4.1765 4.2237 4.2668 4.3286 4.3866 4.4092 + 4.4962 4.5339 4.6224 4.6390 4.6682 4.7052 4.7415 4.7596 + 4.7853 4.7935 4.8231 4.8363 4.9247 4.9708 4.9974 5.1353 + 5.2279 5.2532 5.3575 5.4009 5.4443 5.5685 5.6350 5.6558 + 5.8430 5.8806 6.0137 6.1012 6.2550 6.2707 6.2990 6.4003 + 6.4407 6.4587 6.4798 6.4884 6.5541 6.6196 6.7855 6.8522 + 6.8808 7.0684 7.1433 7.2431 7.2969 7.4121 8.5922 22.4713 + 22.5422 22.5875 22.6165 43.4577 43.8263 43.8769 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.174383 0.247130 + 2 O -0.173394 0.714257 + 3 H 0.348241 -0.007440 + 4 H 0.119380 -0.011391 + 5 C -0.351670 0.052836 + 6 C -0.136576 -0.001358 + 7 C -0.254344 0.000076 + 8 C 0.020891 -0.000108 + 9 O -0.476073 0.000096 + 10 H 0.103612 -0.000964 + 11 H 0.113904 -0.000017 + 12 H 0.071635 0.001198 + 13 H 0.103775 0.005494 + 14 H 0.109070 0.000187 + 15 H 0.088759 -0.000011 + 16 H 0.086118 0.000010 + 17 H 0.094577 -0.000003 + 18 H 0.306480 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6693 Y -0.2049 Z 0.4389 + Tot 1.7382 + Quadrupole Moments (Debye-Ang) + XX -43.1654 XY 3.1809 YY -44.1292 + XZ -12.2746 YZ -2.2942 ZZ -42.3171 + Octopole Moments (Debye-Ang^2) + XXX -36.4825 XXY -1.1618 XYY 0.1666 + YYY -3.4619 XXZ 2.6289 XYZ 2.9927 + YYZ 1.6382 XZZ -8.2632 YZZ -2.8688 + ZZZ 5.6594 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.0495 XXXY 69.6122 XXYY -226.4199 + XYYY 4.2467 YYYY -310.3521 XXXZ -137.8186 + XXYZ -22.9158 XYYZ -6.9315 YYYZ -5.4314 + XXZZ -184.7168 XYZZ 6.8483 YYZZ -65.8156 + XZZZ -18.1233 YZZZ -11.0175 ZZZZ -121.6168 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0014831 0.0114350 -0.0021685 0.0011779 -0.0021415 -0.0019737 + 2 0.0098373 0.0047412 0.0015280 -0.0035417 -0.0037407 -0.0031683 + 3 -0.0123152 0.0132995 -0.0002635 0.0021994 0.0007814 -0.0003145 + 7 8 9 10 11 12 + 1 0.0006952 -0.0003159 0.0000014 -0.0041879 -0.0033417 -0.0000358 + 2 0.0011640 -0.0002975 0.0010165 -0.0036353 -0.0026935 0.0000685 + 3 0.0006138 -0.0006374 -0.0004065 -0.0027823 -0.0003381 -0.0006385 + 13 14 15 16 17 18 + 1 0.0001328 -0.0006683 -0.0001510 -0.0000998 0.0001876 -0.0000289 + 2 0.0006804 -0.0010397 -0.0003188 -0.0001286 0.0001390 -0.0006109 + 3 0.0002925 -0.0005104 0.0000179 0.0001979 0.0002580 0.0005461 + Max gradient component = 1.330E-02 + RMS gradient = 3.612E-03 + Gradient time: CPU 100.89 s wall 6.34 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.598449 G.B = -0.003497 + IRC --- bisector search: b = 0.028148 E = -384.598214 G.B = 0.020610 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 4.151629666036847E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4338771606 -1.1935669876 0.4322674436 + 2 O -2.8188109832 -0.4575464300 -0.5894447783 + 3 H -3.0440151741 -0.9649749407 1.1503288025 + 4 H -1.7529509076 0.8803432798 -0.3007432969 + 5 C -0.9783010917 1.5766553960 -0.0115783481 + 6 C 0.2280380536 0.7983669136 0.4824310666 + 7 C 0.8281952779 -0.1014257009 -0.5927017810 + 8 C 2.0485199585 -0.8744853927 -0.1191040423 + 9 O 3.1154582147 -0.0401800166 0.2941433673 + 10 H -0.7790471150 2.1517786598 -0.9159148684 + 11 H -1.4153553982 2.2216615212 0.7511251661 + 12 H -0.0668674054 0.1713803410 1.3324938974 + 13 H 0.9949271623 1.4782859838 0.8554211011 + 14 H 0.0785280120 -0.8183468228 -0.9427918406 + 15 H 1.1021872825 0.5034727512 -1.4660123499 + 16 H 1.7908489759 -1.4751890549 0.7559476132 + 17 H 2.3813739836 -1.5664429509 -0.9026168911 + 18 H 3.4154735616 0.4627694628 -0.4645822176 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 317.70244678 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000113 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6451 shell pairs + There are 35031 function pairs ( 44099 Cartesian) + Smallest overlap matrix eigenvalue = 1.83E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982570810 7.37e-05 + 2 -384.5984423586 1.46e-05 + 3 -384.5984499259 1.39e-05 + 4 -384.5984554581 4.96e-06 + 5 -384.5984564797 1.65e-06 + 6 -384.5984567626 8.56e-07 + 7 -384.5984568741 2.70e-07 + 8 -384.5984568872 1.16e-07 + 9 -384.5984568886 6.11e-08 + 10 -384.5984568894 3.94e-08 + 11 -384.5984568900 3.20e-08 + 12 -384.5984568908 2.10e-08 + 13 -384.5984568914 8.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 396.42s wall 25.00s + = 0.754029656 + SCF energy in the final basis set = -384.5984568914 + Total energy in the final basis set = -384.5984568914 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3784 -19.3446 -19.2399 -10.3191 -10.2709 -10.2691 -10.2569 -1.3205 + -1.1185 -0.9846 -0.8894 -0.8141 -0.7259 -0.6769 -0.6683 -0.6127 + -0.5857 -0.5810 -0.5519 -0.5293 -0.5080 -0.4903 -0.4478 -0.4362 + -0.4245 -0.4122 -0.3998 -0.3972 -0.3754 -0.3516 + -- Virtual -- + 0.0875 0.1130 0.1393 0.1531 0.1568 0.1723 0.1915 0.2056 + 0.2066 0.2111 0.2150 0.2233 0.2546 0.2743 0.2842 0.3003 + 0.3199 0.3218 0.3403 0.3573 0.3835 0.3920 0.4136 0.4378 + 0.4424 0.4523 0.4594 0.4686 0.4902 0.4994 0.5047 0.5097 + 0.5238 0.5276 0.5345 0.5415 0.5474 0.5569 0.5610 0.5766 + 0.5938 0.6054 0.6238 0.6390 0.6514 0.6620 0.6705 0.6948 + 0.7209 0.7246 0.7424 0.7668 0.7968 0.8472 0.8811 0.8951 + 0.9123 0.9201 0.9270 0.9550 0.9712 0.9821 1.0545 1.0762 + 1.0911 1.1129 1.1674 1.2031 1.2175 1.2303 1.2533 1.2564 + 1.2789 1.2970 1.2990 1.3280 1.3822 1.3955 1.4806 1.5237 + 1.5405 1.5494 1.5679 1.6131 1.6364 1.6478 1.6585 1.6648 + 1.6784 1.6970 1.7013 1.7111 1.7293 1.7535 1.8001 1.8146 + 1.8501 1.8619 1.8791 1.9082 1.9140 1.9339 1.9678 1.9791 + 1.9963 2.0274 2.0445 2.0556 2.0713 2.1226 2.1506 2.1646 + 2.1748 2.1791 2.2059 2.2422 2.2822 2.3173 2.3221 2.3400 + 2.3802 2.3923 2.4022 2.4108 2.4313 2.4691 2.4981 2.5247 + 2.5314 2.5512 2.5742 2.5773 2.6174 2.6233 2.6429 2.6616 + 2.6721 2.6872 2.7103 2.7462 2.7581 2.7650 2.7670 2.7819 + 2.7901 2.7989 2.8173 2.8497 2.8685 2.8774 2.9038 2.9486 + 2.9628 2.9973 3.0155 3.0584 3.1012 3.1060 3.1477 3.1561 + 3.1805 3.2199 3.2398 3.2535 3.2615 3.3137 3.3317 3.3418 + 3.3593 3.3989 3.4058 3.4310 3.4587 3.4865 3.5265 3.5473 + 3.5812 3.5909 3.6095 3.6351 3.6812 3.7075 3.7748 3.7925 + 3.8260 3.8405 3.9302 3.9566 3.9813 3.9976 4.0419 4.0593 + 4.1180 4.1756 4.2232 4.2646 4.2930 4.3856 4.4067 4.4964 + 4.5309 4.6202 4.6367 4.6658 4.6996 4.7240 4.7555 4.7835 + 4.7866 4.8137 4.8329 4.8869 4.9698 4.9849 5.1341 5.1773 + 5.2134 5.3575 5.3726 5.4444 5.5681 5.5937 5.6048 5.8437 + 5.8818 6.0142 6.0801 6.1749 6.2242 6.2490 6.3785 6.3983 + 6.4292 6.4378 6.4594 6.5453 6.5548 6.7851 6.8316 6.8811 + 7.0680 7.0818 7.2426 7.2620 7.3690 8.5178 22.4716 22.5418 + 22.5888 22.6146 43.4266 43.8085 43.8768 + + Beta MOs + -- Occupied -- +-19.3715 -19.3263 -19.2399 -10.3191 -10.2709 -10.2690 -10.2560 -1.2928 + -1.1185 -0.9419 -0.8887 -0.8128 -0.7244 -0.6751 -0.6531 -0.5811 + -0.5758 -0.5570 -0.5309 -0.5289 -0.5032 -0.4845 -0.4429 -0.4313 + -0.4227 -0.4015 -0.3934 -0.3782 -0.3518 + -- Virtual -- + -0.0517 0.0897 0.1132 0.1407 0.1535 0.1576 0.1802 0.1971 + 0.2059 0.2090 0.2135 0.2152 0.2238 0.2548 0.2762 0.2861 + 0.3012 0.3215 0.3219 0.3411 0.3608 0.3843 0.3933 0.4141 + 0.4383 0.4463 0.4554 0.4606 0.4693 0.4915 0.5039 0.5069 + 0.5135 0.5248 0.5286 0.5364 0.5448 0.5490 0.5580 0.5631 + 0.5778 0.5949 0.6064 0.6268 0.6437 0.6537 0.6629 0.6718 + 0.6957 0.7249 0.7286 0.7430 0.7677 0.7987 0.8483 0.8829 + 0.8967 0.9137 0.9233 0.9284 0.9577 0.9719 0.9832 1.0552 + 1.0767 1.0923 1.1149 1.1688 1.2051 1.2190 1.2317 1.2556 + 1.2577 1.2796 1.2990 1.2998 1.3462 1.3828 1.4038 1.4807 + 1.5329 1.5501 1.5610 1.5710 1.6171 1.6373 1.6489 1.6592 + 1.6668 1.6804 1.6987 1.7031 1.7167 1.7303 1.7541 1.8049 + 1.8153 1.8517 1.8632 1.8830 1.9101 1.9218 1.9342 1.9689 + 1.9801 1.9969 2.0282 2.0451 2.0602 2.0745 2.1282 2.1544 + 2.1717 2.1813 2.1943 2.2110 2.2485 2.2877 2.3193 2.3243 + 2.3416 2.3835 2.3932 2.4043 2.4141 2.4392 2.4701 2.4991 + 2.5271 2.5325 2.5524 2.5758 2.5783 2.6237 2.6269 2.6613 + 2.6652 2.6738 2.6896 2.7112 2.7472 2.7648 2.7655 2.7724 + 2.7857 2.7972 2.7998 2.8194 2.8517 2.8745 2.8849 2.9084 + 2.9608 2.9716 3.0046 3.0174 3.0666 3.1067 3.1150 3.1511 + 3.1575 3.1814 3.2260 3.2420 3.2559 3.2629 3.3143 3.3330 + 3.3422 3.3613 3.3997 3.4070 3.4314 3.4592 3.4869 3.5276 + 3.5480 3.5817 3.5915 3.6099 3.6357 3.6817 3.7087 3.7795 + 3.7955 3.8267 3.8411 3.9319 3.9570 3.9817 3.9979 4.0423 + 4.0603 4.1183 4.1766 4.2237 4.2652 4.3072 4.3864 4.4076 + 4.4971 4.5338 4.6209 4.6383 4.6668 4.7039 4.7417 4.7590 + 4.7853 4.8068 4.8233 4.8359 4.9198 4.9701 4.9950 5.1347 + 5.2277 5.2581 5.3575 5.3985 5.4444 5.5681 5.6163 5.6299 + 5.8437 5.8818 6.0142 6.0993 6.2189 6.2431 6.2976 6.3982 + 6.4281 6.4539 6.4741 6.4760 6.5540 6.6122 6.7851 6.8463 + 6.8811 7.0681 7.1166 7.2427 7.2724 7.3847 8.5334 22.4720 + 22.5426 22.5888 22.6147 43.4395 43.8224 43.8771 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.182167 0.238032 + 2 O -0.168456 0.721209 + 3 H 0.349080 -0.006967 + 4 H 0.118351 -0.011697 + 5 C -0.350949 0.054599 + 6 C -0.135660 -0.001247 + 7 C -0.254749 0.000055 + 8 C 0.020750 -0.000105 + 9 O -0.476091 0.000099 + 10 H 0.104320 -0.000952 + 11 H 0.114289 -0.000020 + 12 H 0.071578 0.001187 + 13 H 0.104202 0.005609 + 14 H 0.109825 0.000199 + 15 H 0.088399 -0.000014 + 16 H 0.086309 0.000011 + 17 H 0.094330 -0.000002 + 18 H 0.306638 0.000005 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6588 Y -0.1688 Z 0.4205 + Tot 1.7196 + Quadrupole Moments (Debye-Ang) + XX -43.1684 XY 3.1147 YY -44.1535 + XZ -12.2120 YZ -2.2893 ZZ -42.2983 + Octopole Moments (Debye-Ang^2) + XXX -36.3207 XXY -0.9644 XYY 0.2825 + YYY -3.3365 XXZ 2.4919 XYZ 2.9837 + YYZ 1.6436 XZZ -8.3279 YZZ -2.8655 + ZZZ 5.6712 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1095.5240 XXXY 69.1581 XXYY -226.8904 + XYYY 3.9645 YYYY -310.9248 XXXZ -137.5170 + XXYZ -22.8658 XYYZ -6.9639 YYYZ -5.3392 + XXZZ -184.6290 XYZZ 6.8633 YYZZ -65.9173 + XZZZ -18.2644 YZZZ -10.9572 ZZZZ -122.0373 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0032158 0.0073125 -0.0001194 0.0003685 -0.0005342 -0.0003703 + 2 0.0031357 0.0121868 0.0003586 -0.0040377 -0.0014927 -0.0003979 + 3 0.0007835 0.0016044 -0.0017212 0.0018244 0.0002524 0.0000337 + 7 8 9 10 11 12 + 1 -0.0002729 -0.0000124 -0.0004439 -0.0045601 -0.0033569 -0.0003077 + 2 -0.0006011 -0.0000064 0.0003353 -0.0045099 -0.0030600 -0.0009445 + 3 -0.0002775 0.0000784 0.0001139 -0.0018543 -0.0004234 0.0002342 + 13 14 15 16 17 18 + 1 -0.0012393 0.0001091 -0.0001736 -0.0000520 0.0002100 0.0002268 + 2 -0.0002860 -0.0004554 -0.0001239 0.0000335 0.0000578 -0.0001923 + 3 -0.0002651 -0.0003729 0.0000550 -0.0000410 0.0000524 -0.0000769 + Max gradient component = 1.219E-02 + RMS gradient = 2.437E-03 + Gradient time: CPU 100.85 s wall 6.34 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 7 E= -384.598457 |G|= 0.017906 S_lin= 0.7997 S_tot= 0.8817 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4481328787 -1.2074679233 0.4287940119 + 2 O -2.8512278903 -0.5115711675 -0.5965572998 + 3 H -3.0434859707 -0.9665646620 1.1579590109 + 4 H -1.7545844279 0.8982426314 -0.3088308066 + 5 C -0.9759330305 1.5832724536 -0.0126973172 + 6 C 0.2296795957 0.8001309371 0.4822817314 + 7 C 0.8294048877 -0.0987609745 -0.5914714481 + 8 C 2.0485751478 -0.8744569442 -0.1194518012 + 9 O 3.1174260949 -0.0416663396 0.2936385397 + 10 H -0.7588320456 2.1717712332 -0.9076948436 + 11 H -1.4004739176 2.2352265139 0.7530021134 + 12 H -0.0655032821 0.1755674545 1.3314558074 + 13 H 1.0004210777 1.4795536566 0.8565963188 + 14 H 0.0780443721 -0.8163279580 -0.9411388826 + 15 H 1.1029567439 0.5040218329 -1.4662561939 + 16 H 1.7910796535 -1.4753373591 0.7561292736 + 17 H 2.3804429593 -1.5666991312 -0.9028490763 + 18 H 3.4144681579 0.4636217581 -0.4642410942 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.95762160 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000115 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5994756765 1.39e-04 + 2 -384.6006026575 3.02e-05 + 3 -384.6007217121 1.02e-05 + 4 -384.6007355242 6.85e-06 + 5 -384.6007392574 2.33e-06 + 6 -384.6007399835 2.21e-06 + 7 -384.6007403436 6.41e-07 + 8 -384.6007404631 4.65e-07 + 9 -384.6007405442 3.61e-07 + 10 -384.6007406346 2.62e-07 + 11 -384.6007407026 1.78e-07 + 12 -384.6007407238 8.26e-08 + 13 -384.6007407282 2.08e-08 + 14 -384.6007407284 7.62e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 440.91s wall 28.00s + = 0.753950031 + SCF energy in the final basis set = -384.6007407284 + Total energy in the final basis set = -384.6007407284 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3813 -19.3429 -19.2399 -10.3192 -10.2711 -10.2692 -10.2575 -1.3291 + -1.1185 -0.9825 -0.8893 -0.8137 -0.7256 -0.6766 -0.6711 -0.6149 + -0.5888 -0.5809 -0.5526 -0.5292 -0.5080 -0.4904 -0.4477 -0.4354 + -0.4240 -0.4108 -0.3981 -0.3965 -0.3782 -0.3517 + -- Virtual -- + 0.0868 0.1130 0.1396 0.1527 0.1572 0.1773 0.1940 0.2050 + 0.2074 0.2114 0.2149 0.2234 0.2545 0.2728 0.2830 0.2997 + 0.3190 0.3218 0.3394 0.3553 0.3824 0.3912 0.4129 0.4379 + 0.4406 0.4524 0.4594 0.4683 0.4898 0.4994 0.5046 0.5098 + 0.5232 0.5265 0.5340 0.5406 0.5467 0.5565 0.5604 0.5756 + 0.5913 0.6059 0.6246 0.6380 0.6495 0.6597 0.6701 0.6943 + 0.7175 0.7238 0.7402 0.7648 0.7941 0.8479 0.8808 0.8922 + 0.9092 0.9192 0.9256 0.9522 0.9712 0.9815 1.0537 1.0766 + 1.0899 1.1134 1.1639 1.2006 1.2160 1.2289 1.2523 1.2583 + 1.2781 1.2965 1.2990 1.3308 1.3824 1.3928 1.4800 1.5125 + 1.5449 1.5494 1.5661 1.6101 1.6370 1.6476 1.6576 1.6615 + 1.6762 1.6972 1.6997 1.7036 1.7276 1.7531 1.8016 1.8137 + 1.8498 1.8617 1.8800 1.9068 1.9201 1.9330 1.9657 1.9794 + 1.9952 2.0281 2.0432 2.0569 2.0710 2.1218 2.1519 2.1691 + 2.1762 2.1793 2.2000 2.2349 2.2797 2.3145 2.3223 2.3384 + 2.3826 2.3925 2.4012 2.4130 2.4316 2.4659 2.4947 2.5217 + 2.5293 2.5500 2.5740 2.5764 2.6095 2.6170 2.6328 2.6607 + 2.6748 2.6865 2.7088 2.7460 2.7570 2.7627 2.7671 2.7807 + 2.7897 2.7979 2.8172 2.8475 2.8706 2.8821 2.9047 2.9419 + 2.9619 3.0028 3.0147 3.0526 3.0872 3.1084 3.1502 3.1573 + 3.1816 3.2154 3.2388 3.2476 3.2614 3.3136 3.3298 3.3423 + 3.3550 3.3965 3.4038 3.4318 3.4577 3.4847 3.5308 3.5469 + 3.5796 3.5883 3.6093 3.6355 3.6805 3.7021 3.7719 3.7880 + 3.8256 3.8393 3.9255 3.9563 3.9809 3.9990 4.0400 4.0586 + 4.1174 4.1737 4.2220 4.2668 4.3092 4.3876 4.4088 4.4912 + 4.5370 4.6216 4.6380 4.6697 4.7013 4.7137 4.7532 4.7742 + 4.7821 4.8112 4.8323 4.8829 4.9703 4.9862 5.1332 5.1745 + 5.1841 5.3574 5.3659 5.4444 5.5680 5.6043 5.6269 5.8428 + 5.8807 6.0141 6.0847 6.2029 6.2323 6.2565 6.3857 6.3992 + 6.4254 6.4361 6.4616 6.5206 6.5540 6.7855 6.8360 6.8805 + 7.0682 7.1020 7.2428 7.2847 7.3851 8.5629 22.4666 22.5339 + 22.5864 22.6145 43.4235 43.8034 43.8762 + + Beta MOs + -- Occupied -- +-19.3740 -19.3246 -19.2399 -10.3192 -10.2711 -10.2692 -10.2569 -1.3011 + -1.1185 -0.9399 -0.8887 -0.8127 -0.7245 -0.6748 -0.6555 -0.5809 + -0.5767 -0.5585 -0.5320 -0.5289 -0.5035 -0.4858 -0.4435 -0.4319 + -0.4228 -0.4020 -0.3938 -0.3760 -0.3519 + -- Virtual -- + -0.0493 0.0888 0.1131 0.1406 0.1531 0.1577 0.1823 0.1994 + 0.2053 0.2094 0.2150 0.2171 0.2242 0.2548 0.2753 0.2848 + 0.3005 0.3207 0.3219 0.3404 0.3584 0.3830 0.3924 0.4133 + 0.4383 0.4451 0.4548 0.4605 0.4689 0.4912 0.5036 0.5068 + 0.5136 0.5241 0.5274 0.5357 0.5439 0.5479 0.5575 0.5622 + 0.5767 0.5923 0.6069 0.6276 0.6429 0.6519 0.6607 0.6711 + 0.6952 0.7244 0.7250 0.7408 0.7658 0.7959 0.8489 0.8830 + 0.8943 0.9108 0.9218 0.9266 0.9547 0.9718 0.9825 1.0543 + 1.0770 1.0910 1.1154 1.1654 1.2026 1.2173 1.2305 1.2543 + 1.2598 1.2787 1.2987 1.2997 1.3479 1.3829 1.4028 1.4801 + 1.5235 1.5489 1.5643 1.5710 1.6136 1.6379 1.6487 1.6582 + 1.6641 1.6779 1.6987 1.7013 1.7080 1.7286 1.7536 1.8063 + 1.8142 1.8512 1.8632 1.8841 1.9081 1.9280 1.9333 1.9667 + 1.9802 1.9956 2.0287 2.0438 2.0605 2.0745 2.1277 2.1549 + 2.1721 2.1810 2.2005 2.2084 2.2411 2.2833 2.3167 2.3246 + 2.3396 2.3866 2.3934 2.4029 2.4143 2.4381 2.4668 2.4955 + 2.5241 2.5304 2.5508 2.5754 2.5776 2.6197 2.6232 2.6505 + 2.6627 2.6759 2.6886 2.7095 2.7470 2.7635 2.7644 2.7713 + 2.7837 2.7967 2.7989 2.8196 2.8492 2.8777 2.8891 2.9107 + 2.9600 2.9651 3.0110 3.0167 3.0600 3.0999 3.1110 3.1533 + 3.1591 3.1825 3.2219 3.2408 3.2491 3.2616 3.3141 3.3310 + 3.3428 3.3560 3.3970 3.4042 3.4321 3.4580 3.4850 3.5316 + 3.5475 3.5800 3.5888 3.6096 3.6360 3.6810 3.7030 3.7763 + 3.7914 3.8260 3.8398 3.9265 3.9566 3.9812 3.9992 4.0402 + 4.0593 4.1176 4.1743 4.2223 4.2673 4.3235 4.3880 4.4095 + 4.4918 4.5386 4.6220 4.6389 4.6702 4.7082 4.7337 4.7541 + 4.7826 4.7955 4.8225 4.8343 4.9165 4.9706 4.9960 5.1339 + 5.2240 5.2312 5.3574 5.3915 5.4444 5.5680 5.6273 5.6526 + 5.8428 5.8807 6.0141 6.1053 6.2477 6.2667 6.2905 6.3992 + 6.4347 6.4525 6.4752 6.4830 6.5536 6.5795 6.7855 6.8509 + 6.8805 7.0682 7.1366 7.2428 7.2940 7.4013 8.5791 22.4670 + 22.5344 22.5864 22.6146 43.4367 43.8171 43.8764 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.171941 0.251620 + 2 O -0.172285 0.721919 + 3 H 0.348451 -0.007513 + 4 H 0.113802 -0.009542 + 5 C -0.349452 0.039083 + 6 C -0.136561 -0.000122 + 7 C -0.254350 -0.000323 + 8 C 0.021144 -0.000069 + 9 O -0.476008 0.000071 + 10 H 0.103515 -0.000818 + 11 H 0.113587 0.000183 + 12 H 0.071218 0.000905 + 13 H 0.103807 0.004442 + 14 H 0.109406 0.000162 + 15 H 0.088640 -0.000006 + 16 H 0.086024 0.000007 + 17 H 0.094493 -0.000004 + 18 H 0.306510 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6456 Y -0.1697 Z 0.4748 + Tot 1.7211 + Quadrupole Moments (Debye-Ang) + XX -43.3601 XY 3.1311 YY -44.1311 + XZ -12.3630 YZ -2.3259 ZZ -42.3148 + Octopole Moments (Debye-Ang^2) + XXX -35.4202 XXY -0.6051 XYY 0.4947 + YYY -2.5535 XXZ 2.9923 XYZ 3.0912 + YYZ 1.7431 XZZ -8.1243 YZZ -2.6499 + ZZZ 5.9668 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1107.2172 XXXY 65.4607 XXYY -228.9386 + XYYY 0.8281 YYYY -314.7721 XXXZ -139.3849 + XXYZ -23.3563 XYYZ -7.3163 YYYZ -5.7398 + XXZZ -186.0610 XYZZ 5.7804 YYZZ -66.7820 + XZZZ -19.2625 YZZZ -11.4933 ZZZZ -122.1695 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0003017 0.0087473 -0.0006920 0.0018870 -0.0027562 -0.0011708 + 2 0.0080583 0.0044836 0.0005540 -0.0022874 -0.0039237 -0.0024680 + 3 -0.0080912 0.0091833 -0.0008183 0.0022430 0.0004281 -0.0000295 + 7 8 9 10 11 12 + 1 0.0004448 -0.0002343 -0.0001387 -0.0034944 -0.0028638 0.0000699 + 2 0.0008910 -0.0001471 0.0006698 -0.0027388 -0.0018420 -0.0001195 + 3 0.0006333 -0.0005370 -0.0000748 -0.0027345 -0.0000288 -0.0006257 + 13 14 15 16 17 18 + 1 0.0002868 -0.0004301 -0.0002068 -0.0000645 0.0002632 0.0000510 + 2 0.0006017 -0.0009689 -0.0002739 -0.0001452 0.0000644 -0.0004084 + 3 0.0003798 -0.0005459 0.0000058 0.0002058 0.0001932 0.0002134 + Max gradient component = 9.183E-03 + RMS gradient = 2.726E-03 + Gradient time: CPU 100.00 s wall 6.29 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.598457 |G| = 0.017906 G.D1 = -0.017906 + IRC --- Point 2 E = -384.600741 |G| = 0.020033 G.D1 = -0.012619 + IRC --- Angle(G1/G2) = 50.96 Deg. Curvature = 0.0352 + IRC --- Minimum along SD direction = 0.508021 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.129051 + IRC --- chosen bisector length : B_len = 0.064526 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4416028204 -1.2164822829 0.4465608661 + 2 O -2.8523492632 -0.4934415312 -0.6111947269 + 3 H -3.0423795853 -0.9668674646 1.1557650252 + 4 H -1.7575060552 0.8938246162 -0.3092308796 + 5 C -0.9716565102 1.5877375303 -0.0129859811 + 6 C 0.2311784710 0.8041384090 0.4824147927 + 7 C 0.8279188265 -0.1018586443 -0.5933412644 + 8 C 2.0490117740 -0.8741797727 -0.1182140989 + 9 O 3.1167169356 -0.0422501065 0.2940391235 + 10 H -0.7620166125 2.1672009993 -0.9063873268 + 11 H -1.4022409007 2.2320933224 0.7521207047 + 12 H -0.0663237709 0.1737106076 1.3332145675 + 13 H 0.9971058720 1.4777277394 0.8552562858 + 14 H 0.0791382122 -0.8154179047 -0.9408837971 + 15 H 1.1029817322 0.5042898365 -1.4661457890 + 16 H 1.7910921750 -1.4749754626 0.7556307310 + 17 H 2.3803869897 -1.5666986089 -0.9031157411 + 18 H 3.4148697772 0.4640047296 -0.4648344479 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.15662778 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000114 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982292106 1.91e-04 + 2 -384.5995206326 3.74e-05 + 3 -384.5995771724 3.62e-05 + 4 -384.5996158879 1.36e-05 + 5 -384.5996242940 4.49e-06 + 6 -384.5996266239 2.39e-06 + 7 -384.5996275894 7.15e-07 + 8 -384.5996276793 2.78e-07 + 9 -384.5996276865 1.48e-07 + 10 -384.5996276886 5.77e-08 + 11 -384.5996276892 3.67e-08 + 12 -384.5996276896 2.63e-08 + 13 -384.5996276901 2.01e-08 + 14 -384.5996276905 1.31e-08 + 15 -384.5996276907 5.95e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 455.73s wall 29.00s + = 0.754141002 + SCF energy in the final basis set = -384.5996276907 + Total energy in the final basis set = -384.5996276907 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3770 -19.3502 -19.2403 -10.3191 -10.2709 -10.2693 -10.2585 -1.3050 + -1.1188 -0.9906 -0.8892 -0.8141 -0.7256 -0.6764 -0.6645 -0.6055 + -0.5813 -0.5804 -0.5522 -0.5293 -0.5086 -0.4907 -0.4485 -0.4367 + -0.4246 -0.4140 -0.4050 -0.3977 -0.3819 -0.3516 + -- Virtual -- + 0.0874 0.1128 0.1361 0.1523 0.1541 0.1616 0.1884 0.2049 + 0.2057 0.2109 0.2155 0.2232 0.2539 0.2709 0.2822 0.2995 + 0.3178 0.3217 0.3396 0.3540 0.3830 0.3909 0.4140 0.4375 + 0.4435 0.4522 0.4601 0.4685 0.4892 0.4977 0.5048 0.5097 + 0.5236 0.5279 0.5337 0.5416 0.5474 0.5563 0.5608 0.5757 + 0.5928 0.6055 0.6242 0.6376 0.6496 0.6604 0.6696 0.6943 + 0.7156 0.7230 0.7397 0.7643 0.7948 0.8476 0.8802 0.8927 + 0.9088 0.9190 0.9256 0.9518 0.9707 0.9820 1.0539 1.0766 + 1.0898 1.1133 1.1638 1.2007 1.2167 1.2271 1.2520 1.2527 + 1.2773 1.2959 1.2985 1.3211 1.3816 1.3918 1.4797 1.5152 + 1.5412 1.5487 1.5661 1.6083 1.6348 1.6477 1.6580 1.6609 + 1.6751 1.6955 1.6996 1.7052 1.7278 1.7530 1.8006 1.8138 + 1.8489 1.8591 1.8730 1.8960 1.9081 1.9328 1.9663 1.9788 + 1.9943 2.0264 2.0438 2.0521 2.0692 2.1194 2.1490 2.1542 + 2.1728 2.1761 2.2004 2.2357 2.2778 2.3135 2.3212 2.3387 + 2.3720 2.3921 2.3986 2.4117 2.4297 2.4658 2.4954 2.5228 + 2.5287 2.5491 2.5733 2.5759 2.6108 2.6258 2.6324 2.6600 + 2.6758 2.6848 2.7091 2.7362 2.7463 2.7621 2.7657 2.7787 + 2.7861 2.7969 2.8161 2.8486 2.8588 2.8699 2.9016 2.9304 + 2.9611 2.9971 3.0137 3.0460 3.0899 3.1065 3.1477 3.1563 + 3.1799 3.2131 3.2387 3.2474 3.2608 3.3132 3.3280 3.3407 + 3.3539 3.3968 3.4036 3.4300 3.4591 3.4852 3.5277 3.5470 + 3.5796 3.5878 3.6079 3.6342 3.6794 3.7031 3.7765 3.7904 + 3.8248 3.8391 3.9258 3.9564 3.9819 3.9971 4.0395 4.0581 + 4.1178 4.1739 4.2228 4.2456 4.2649 4.3867 4.4057 4.4967 + 4.5322 4.6174 4.6372 4.6662 4.6992 4.7160 4.7533 4.7831 + 4.8099 4.8145 4.8312 4.8713 4.9687 4.9879 5.1322 5.1728 + 5.1969 5.3573 5.3673 5.4445 5.5586 5.5621 5.5675 5.8445 + 5.8834 6.0151 6.0607 6.1064 6.1915 6.2363 6.3505 6.3948 + 6.4152 6.4272 6.4347 6.5018 6.5538 6.7845 6.8212 6.8813 + 7.0323 7.0677 7.2086 7.2421 7.3244 8.4043 22.4689 22.5372 + 22.5900 22.6123 43.3793 43.7913 43.8767 + + Beta MOs + -- Occupied -- +-19.3704 -19.3315 -19.2403 -10.3191 -10.2709 -10.2693 -10.2578 -1.2774 + -1.1188 -0.9463 -0.8886 -0.8130 -0.7244 -0.6752 -0.6495 -0.5810 + -0.5713 -0.5555 -0.5292 -0.5261 -0.5027 -0.4845 -0.4440 -0.4319 + -0.4226 -0.4017 -0.3943 -0.3833 -0.3518 + -- Virtual -- + -0.0582 0.0901 0.1130 0.1395 0.1537 0.1570 0.1711 0.1908 + 0.2056 0.2064 0.2116 0.2157 0.2235 0.2542 0.2737 0.2833 + 0.3003 0.3194 0.3218 0.3405 0.3568 0.3837 0.3921 0.4145 + 0.4380 0.4469 0.4565 0.4609 0.4692 0.4913 0.5030 0.5065 + 0.5124 0.5245 0.5290 0.5351 0.5445 0.5488 0.5573 0.5626 + 0.5767 0.5939 0.6067 0.6276 0.6422 0.6519 0.6614 0.6708 + 0.6951 0.7227 0.7241 0.7402 0.7652 0.7967 0.8485 0.8824 + 0.8948 0.9102 0.9220 0.9266 0.9544 0.9713 0.9830 1.0546 + 1.0770 1.0909 1.1152 1.1653 1.2027 1.2180 1.2286 1.2536 + 1.2547 1.2782 1.2979 1.2998 1.3389 1.3821 1.3995 1.4798 + 1.5265 1.5493 1.5629 1.5692 1.6121 1.6359 1.6487 1.6587 + 1.6635 1.6766 1.6971 1.7009 1.7098 1.7288 1.7536 1.8052 + 1.8144 1.8509 1.8610 1.8761 1.9044 1.9093 1.9331 1.9674 + 1.9796 1.9947 2.0270 2.0445 2.0567 2.0720 2.1264 2.1545 + 2.1693 2.1783 2.1813 2.2071 2.2418 2.2819 2.3163 2.3229 + 2.3400 2.3758 2.3928 2.4006 2.4137 2.4365 2.4668 2.4962 + 2.5253 2.5297 2.5501 2.5747 2.5771 2.6224 2.6298 2.6500 + 2.6626 2.6774 2.6875 2.7100 2.7445 2.7485 2.7655 2.7666 + 2.7825 2.7933 2.7974 2.8179 2.8501 2.8679 2.8774 2.9040 + 2.9494 2.9627 3.0062 3.0158 3.0522 3.1026 3.1098 3.1511 + 3.1574 3.1807 3.2200 3.2399 3.2490 3.2611 3.3136 3.3293 + 3.3411 3.3551 3.3974 3.4042 3.4303 3.4594 3.4856 3.5286 + 3.5476 3.5800 3.5884 3.6082 3.6347 3.6798 3.7041 3.7798 + 3.7942 3.8253 3.8396 3.9270 3.9567 3.9822 3.9974 4.0398 + 4.0589 4.1180 4.1747 4.2232 4.2586 4.2674 4.3873 4.4064 + 4.4974 4.5342 4.6177 4.6383 4.6668 4.7046 4.7370 4.7542 + 4.7840 4.8237 4.8284 4.8368 4.9023 4.9690 5.0008 5.1329 + 5.2249 5.2459 5.3574 5.3905 5.4445 5.5671 5.5816 5.5865 + 5.8445 5.8835 6.0151 6.0785 6.1498 6.2084 6.2898 6.3947 + 6.4007 6.4383 6.4527 6.4638 6.5534 6.5692 6.7845 6.8360 + 6.8814 7.0667 7.0696 7.2220 7.2421 7.3373 8.4192 22.4694 + 22.5377 22.5900 22.6124 43.3928 43.8050 43.8769 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.192294 0.226141 + 2 O -0.159533 0.739122 + 3 H 0.350215 -0.006280 + 4 H 0.113675 -0.011095 + 5 C -0.349163 0.047119 + 6 C -0.135163 -0.000208 + 7 C -0.254600 -0.000217 + 8 C 0.020759 -0.000090 + 9 O -0.476042 0.000085 + 10 H 0.105366 -0.000798 + 11 H 0.114667 0.000128 + 12 H 0.071310 0.000915 + 13 H 0.104730 0.005000 + 14 H 0.111058 0.000179 + 15 H 0.087712 -0.000014 + 16 H 0.086631 0.000010 + 17 H 0.093813 -0.000002 + 18 H 0.306858 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6272 Y -0.0749 Z 0.4111 + Tot 1.6800 + Quadrupole Moments (Debye-Ang) + XX -43.3177 XY 2.9611 YY -44.2042 + XZ -12.1439 YZ -2.2899 ZZ -42.2757 + Octopole Moments (Debye-Ang^2) + XXX -35.3903 XXY -0.1354 XYY 0.7932 + YYY -2.2692 XXZ 2.4338 XYZ 2.9818 + YYZ 1.7032 XZZ -8.2995 YZZ -2.6532 + ZZZ 5.9107 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1105.5338 XXXY 64.8897 XXYY -229.8819 + XYYY 0.4875 YYYY -315.5046 XXXZ -137.6571 + XXYZ -22.9481 XYYZ -7.1980 YYYZ -5.3162 + XXZZ -185.5715 XYZZ 5.9585 YYZZ -66.9091 + XZZZ -19.1797 YZZZ -11.0896 ZZZZ -123.0793 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0052497 -0.0013657 0.0042762 -0.0027059 0.0034963 0.0024274 + 2 -0.0073101 0.0221107 -0.0019590 -0.0059486 0.0042076 0.0045166 + 3 0.0238055 -0.0181299 -0.0054331 0.0005387 -0.0006185 0.0003941 + 7 8 9 10 11 12 + 1 -0.0021291 0.0004192 -0.0010393 -0.0046482 -0.0025275 -0.0006038 + 2 -0.0037448 0.0005969 -0.0008420 -0.0057119 -0.0032798 -0.0023474 + 3 -0.0018409 0.0014702 0.0009800 0.0009479 -0.0009318 0.0016411 + 13 14 15 16 17 18 + 1 -0.0033364 0.0016479 -0.0001434 0.0000859 0.0002826 0.0006140 + 2 -0.0021329 0.0009087 0.0003015 0.0002865 -0.0001581 0.0005061 + 3 -0.0010716 0.0001840 0.0000347 -0.0005135 -0.0003606 -0.0010961 + Max gradient component = 2.381E-02 + RMS gradient = 5.694E-03 + Gradient time: CPU 99.70 s wall 6.27 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.600741 G.B = -0.008618 + IRC --- bisector search: b = 0.064526 E = -384.599628 G.B = 0.041175 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.074822819306901E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4470451473 -1.2089694722 0.4317534901 + 2 O -2.8514146808 -0.5085512596 -0.5989954999 + 3 H -3.0433016768 -0.9666151007 1.1575935521 + 4 H -1.7550710921 0.8975067093 -0.3088974480 + 5 C -0.9752206777 1.5840162148 -0.0127454008 + 6 C 0.2299292678 0.8007984737 0.4823038958 + 7 C 0.8291573501 -0.0992769626 -0.5917829090 + 8 C 2.0486478779 -0.8744107749 -0.1192456334 + 9 O 3.1173079681 -0.0417635794 0.2937052661 + 10 H -0.7593625085 2.1710099556 -0.9074770466 + 11 H -1.4007682493 2.2347046088 0.7528552945 + 12 H -0.0656399534 0.1752581539 1.3317487694 + 13 H 0.9998688539 1.4792495081 0.8563731055 + 14 H 0.0782265763 -0.8161763676 -0.9410963922 + 15 H 1.1029609063 0.5040664750 -1.4662378034 + 16 H 1.7910817392 -1.4752770769 0.7560462299 + 17 H 2.3804336363 -1.5666990442 -0.9028934954 + 18 H 3.4145350568 0.4636855508 -0.4643399309 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.82075662 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000115 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6439 shell pairs + There are 34947 function pairs ( 43992 Cartesian) + Smallest overlap matrix eigenvalue = 1.86E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5998203955 1.57e-04 + 2 -384.6007113222 3.05e-05 + 3 -384.6007543460 2.71e-05 + 4 -384.6007764830 1.11e-05 + 5 -384.6007820120 3.59e-06 + 6 -384.6007834284 1.93e-06 + 7 -384.6007839759 5.58e-07 + 8 -384.6007840254 1.92e-07 + 9 -384.6007840288 1.11e-07 + 10 -384.6007840299 4.10e-08 + 11 -384.6007840303 2.78e-08 + 12 -384.6007840306 2.07e-08 + 13 -384.6007840309 1.49e-08 + 14 -384.6007840312 8.08e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 426.63s wall 27.00s + = 0.753978320 + SCF energy in the final basis set = -384.6007840312 + Total energy in the final basis set = -384.6007840312 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3806 -19.3441 -19.2400 -10.3192 -10.2710 -10.2692 -10.2577 -1.3249 + -1.1185 -0.9839 -0.8892 -0.8137 -0.7256 -0.6764 -0.6701 -0.6133 + -0.5874 -0.5809 -0.5525 -0.5292 -0.5081 -0.4905 -0.4478 -0.4356 + -0.4241 -0.4113 -0.3989 -0.3971 -0.3789 -0.3517 + -- Virtual -- + 0.0870 0.1130 0.1394 0.1528 0.1570 0.1748 0.1924 0.2051 + 0.2068 0.2110 0.2150 0.2233 0.2544 0.2725 0.2829 0.2997 + 0.3188 0.3218 0.3395 0.3550 0.3825 0.3912 0.4131 0.4379 + 0.4412 0.4523 0.4595 0.4683 0.4897 0.4991 0.5046 0.5098 + 0.5233 0.5268 0.5339 0.5408 0.5469 0.5565 0.5604 0.5756 + 0.5915 0.6058 0.6246 0.6379 0.6495 0.6598 0.6700 0.6943 + 0.7172 0.7237 0.7400 0.7647 0.7942 0.8478 0.8807 0.8923 + 0.9091 0.9192 0.9256 0.9521 0.9711 0.9816 1.0537 1.0766 + 1.0899 1.1134 1.1639 1.2007 1.2162 1.2287 1.2523 1.2572 + 1.2780 1.2965 1.2989 1.3290 1.3823 1.3925 1.4800 1.5130 + 1.5444 1.5491 1.5661 1.6098 1.6367 1.6477 1.6577 1.6614 + 1.6760 1.6970 1.6997 1.7038 1.7277 1.7531 1.8014 1.8137 + 1.8497 1.8614 1.8788 1.9064 1.9169 1.9330 1.9658 1.9793 + 1.9951 2.0278 2.0433 2.0562 2.0707 2.1216 2.1517 2.1677 + 2.1757 2.1770 2.2001 2.2351 2.2794 2.3143 2.3221 2.3384 + 2.3809 2.3925 2.4006 2.4128 2.4313 2.4659 2.4948 2.5219 + 2.5292 2.5499 2.5739 2.5764 2.6097 2.6185 2.6327 2.6607 + 2.6749 2.6863 2.7089 2.7461 2.7545 2.7626 2.7664 2.7802 + 2.7889 2.7977 2.8169 2.8477 2.8704 2.8782 2.9038 2.9397 + 2.9617 3.0018 3.0145 3.0514 3.0877 3.1081 3.1498 3.1571 + 3.1813 3.2150 3.2389 3.2476 3.2613 3.3135 3.3296 3.3421 + 3.3548 3.3966 3.4037 3.4315 3.4579 3.4848 3.5303 3.5469 + 3.5798 3.5881 3.6090 3.6353 3.6803 3.7022 3.7726 3.7884 + 3.8255 3.8393 3.9255 3.9563 3.9811 3.9987 4.0399 4.0585 + 4.1175 4.1737 4.2221 4.2662 4.2998 4.3875 4.4083 4.4925 + 4.5359 4.6210 4.6378 4.6691 4.7008 4.7138 4.7533 4.7796 + 4.7826 4.8116 4.8320 4.8811 4.9701 4.9847 5.1331 5.1745 + 5.1862 5.3574 5.3660 5.4444 5.5678 5.5968 5.6153 5.8431 + 5.8812 6.0142 6.0837 6.1872 6.2291 6.2464 6.3799 6.3985 + 6.4241 6.4341 6.4579 6.5171 6.5539 6.7853 6.8333 6.8806 + 7.0681 7.0898 7.2426 7.2729 7.3740 8.5376 22.4670 22.5345 + 22.5870 22.6141 43.4157 43.8022 43.8763 + + Beta MOs + -- Occupied -- +-19.3734 -19.3258 -19.2400 -10.3192 -10.2710 -10.2692 -10.2570 -1.2970 + -1.1185 -0.9410 -0.8887 -0.8127 -0.7245 -0.6749 -0.6545 -0.5809 + -0.5757 -0.5580 -0.5310 -0.5288 -0.5034 -0.4856 -0.4436 -0.4319 + -0.4227 -0.4019 -0.3938 -0.3773 -0.3519 + -- Virtual -- + -0.0508 0.0891 0.1131 0.1405 0.1532 0.1577 0.1815 0.1982 + 0.2054 0.2091 0.2146 0.2153 0.2239 0.2547 0.2750 0.2845 + 0.3005 0.3205 0.3218 0.3404 0.3580 0.3831 0.3924 0.4135 + 0.4383 0.4454 0.4550 0.4606 0.4690 0.4913 0.5036 0.5067 + 0.5134 0.5242 0.5277 0.5355 0.5440 0.5481 0.5575 0.5623 + 0.5767 0.5925 0.6068 0.6276 0.6428 0.6519 0.6608 0.6711 + 0.6952 0.7243 0.7247 0.7407 0.7656 0.7960 0.8488 0.8829 + 0.8944 0.9107 0.9219 0.9266 0.9546 0.9717 0.9825 1.0544 + 1.0770 1.0910 1.1154 1.1654 1.2026 1.2175 1.2302 1.2543 + 1.2587 1.2787 1.2986 1.2997 1.3464 1.3828 1.4021 1.4801 + 1.5241 1.5489 1.5642 1.5705 1.6133 1.6376 1.6487 1.6583 + 1.6640 1.6777 1.6985 1.7013 1.7082 1.7286 1.7536 1.8061 + 1.8143 1.8512 1.8629 1.8828 1.9080 1.9247 1.9333 1.9668 + 1.9801 1.9955 2.0284 2.0439 2.0600 2.0741 2.1276 2.1548 + 2.1721 2.1805 2.1973 2.2076 2.2412 2.2830 2.3166 2.3243 + 2.3396 2.3850 2.3934 2.4024 2.4142 2.4379 2.4668 2.4956 + 2.5243 2.5303 2.5507 2.5753 2.5775 2.6205 2.6241 2.6504 + 2.6627 2.6761 2.6884 2.7096 2.7471 2.7625 2.7647 2.7690 + 2.7833 2.7961 2.7986 2.8192 2.8493 2.8776 2.8860 2.9087 + 2.9586 2.9642 3.0102 3.0165 3.0587 3.1004 3.1108 3.1530 + 3.1588 3.1822 3.2217 3.2407 3.2490 3.2615 3.3140 3.3307 + 3.3425 3.3558 3.3971 3.4042 3.4318 3.4582 3.4852 3.5311 + 3.5475 3.5801 3.5886 3.6093 3.6358 3.6808 3.7032 3.7769 + 3.7918 3.8259 3.8397 3.9266 3.9566 3.9814 3.9989 4.0402 + 4.0593 4.1177 4.1744 4.2225 4.2667 4.3141 4.3879 4.4090 + 4.4930 4.5376 4.6213 4.6387 4.6696 4.7075 4.7338 4.7541 + 4.7828 4.8013 4.8226 4.8341 4.9147 4.9703 4.9946 5.1337 + 5.2248 5.2333 5.3574 5.3912 5.4444 5.5679 5.6198 5.6409 + 5.8431 5.8812 6.0142 6.1040 6.2318 6.2541 6.2900 6.3985 + 6.4293 6.4507 6.4727 6.4781 6.5536 6.5778 6.7853 6.8482 + 6.8807 7.0681 7.1247 7.2427 7.2829 7.3897 8.5536 22.4674 + 22.5350 22.5870 22.6142 43.4290 43.8159 43.8765 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.175395 0.247509 + 2 O -0.170151 0.724730 + 3 H 0.348879 -0.007295 + 4 H 0.113771 -0.009790 + 5 C -0.349420 0.040324 + 6 C -0.136308 -0.000122 + 7 C -0.254386 -0.000311 + 8 C 0.021084 -0.000073 + 9 O -0.476016 0.000073 + 10 H 0.103808 -0.000815 + 11 H 0.113750 0.000175 + 12 H 0.071209 0.000899 + 13 H 0.103953 0.004529 + 14 H 0.109675 0.000165 + 15 H 0.088483 -0.000007 + 16 H 0.086120 0.000008 + 17 H 0.094377 -0.000004 + 18 H 0.306568 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6435 Y -0.1548 Z 0.4649 + Tot 1.7150 + Quadrupole Moments (Debye-Ang) + XX -43.3504 XY 3.1048 YY -44.1442 + XZ -12.3291 YZ -2.3209 ZZ -42.3073 + Octopole Moments (Debye-Ang^2) + XXX -35.4257 XXY -0.5320 XYY 0.5441 + YYY -2.5087 XXZ 2.9074 XYZ 3.0758 + YYZ 1.7375 XZZ -8.1578 YZZ -2.6520 + ZZZ 5.9600 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1106.9101 XXXY 65.3815 XXYY -229.0937 + XYYY 0.7751 YYYY -314.8991 XXXZ -139.1238 + XXYZ -23.2979 XYYZ -7.3002 YYYZ -5.6726 + XXZZ -185.9654 XYZZ 5.8145 YYZZ -66.8021 + XZZZ -19.2570 YZZZ -11.4297 ZZZZ -122.3147 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0013806 0.0068625 0.0000925 0.0010795 -0.0016745 -0.0005856 + 2 0.0051497 0.0077665 0.0001517 -0.0029352 -0.0025430 -0.0013122 + 3 -0.0022878 0.0040965 -0.0015377 0.0019427 0.0002849 0.0000306 + 7 8 9 10 11 12 + 1 0.0000237 -0.0001259 -0.0002891 -0.0036899 -0.0028109 -0.0000435 + 2 0.0001226 -0.0000234 0.0004180 -0.0032319 -0.0020854 -0.0004927 + 3 0.0002204 -0.0002024 0.0001021 -0.0021351 -0.0001809 -0.0002426 + 13 14 15 16 17 18 + 1 -0.0003058 -0.0000891 -0.0001965 -0.0000397 0.0002664 0.0001453 + 2 0.0001560 -0.0006607 -0.0001784 -0.0000736 0.0000272 -0.0002555 + 3 0.0001438 -0.0004261 0.0000108 0.0000861 0.0001007 -0.0000059 + Max gradient component = 7.766E-03 + RMS gradient = 2.054E-03 + Gradient time: CPU 99.96 s wall 6.28 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 8 E= -384.600784 |G|= 0.015094 S_lin= 0.9243 S_tot= 1.0274 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4543052776 -1.2360506603 0.4437845440 + 2 O -2.8875029166 -0.5493931232 -0.6205381318 + 3 H -3.0437878686 -0.9674126977 1.1656798106 + 4 H -1.7607480728 0.9129420126 -0.3191134741 + 5 C -0.9664151023 1.5973889324 -0.0142437610 + 6 C 0.2330087924 0.8076989242 0.4821431496 + 7 C 0.8290327881 -0.0999218920 -0.5929418046 + 8 C 2.0493100097 -0.8742879062 -0.1181811290 + 9 O 3.1188281948 -0.0439616967 0.2931684358 + 10 H -0.7399584312 2.1880056793 -0.8962489316 + 11 H -1.3859865322 2.2456713121 0.7538066065 + 12 H -0.0654110863 0.1778492365 1.3330245932 + 13 H 1.0014771406 1.4784289355 0.8556171228 + 14 H 0.0786953760 -0.8127019942 -0.9388554925 + 15 H 1.1039944141 0.5050044411 -1.4662945713 + 16 H 1.7912903247 -1.4748901498 0.7555932366 + 17 H 2.3790325838 -1.5668422460 -0.9034231687 + 18 H 3.4137709107 0.4650289044 -0.4643089908 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.17069938 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6425 shell pairs + There are 34853 function pairs ( 43878 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6006909016 1.64e-04 + 2 -384.6018736123 3.35e-05 + 3 -384.6019627817 2.23e-05 + 4 -384.6019807196 1.24e-05 + 5 -384.6019875408 5.30e-06 + 6 -384.6019897181 1.97e-06 + 7 -384.6019907290 9.98e-07 + 8 -384.6019911310 7.48e-07 + 9 -384.6019914037 6.11e-07 + 10 -384.6019917076 4.35e-07 + 11 -384.6019919301 2.63e-07 + 12 -384.6019919768 9.90e-08 + 13 -384.6019919811 3.97e-08 + 14 -384.6019919815 1.51e-08 + 15 -384.6019919815 6.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 466.02s wall 29.00s + = 0.754108469 + SCF energy in the final basis set = -384.6019919815 + Total energy in the final basis set = -384.6019919815 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3797 -19.3493 -19.2403 -10.3192 -10.2710 -10.2695 -10.2593 -1.3084 + -1.1189 -0.9883 -0.8890 -0.8139 -0.7254 -0.6760 -0.6654 -0.6056 + -0.5822 -0.5809 -0.5529 -0.5293 -0.5089 -0.4908 -0.4485 -0.4363 + -0.4241 -0.4132 -0.4036 -0.3978 -0.3850 -0.3517 + -- Virtual -- + 0.0859 0.1128 0.1371 0.1527 0.1546 0.1632 0.1886 0.2045 + 0.2055 0.2106 0.2154 0.2232 0.2534 0.2676 0.2812 0.2989 + 0.3165 0.3217 0.3385 0.3519 0.3819 0.3900 0.4134 0.4373 + 0.4413 0.4519 0.4595 0.4679 0.4886 0.4974 0.5046 0.5098 + 0.5226 0.5271 0.5330 0.5401 0.5471 0.5561 0.5603 0.5748 + 0.5904 0.6059 0.6249 0.6365 0.6477 0.6579 0.6693 0.6936 + 0.7117 0.7222 0.7376 0.7617 0.7917 0.8482 0.8777 0.8899 + 0.9057 0.9178 0.9252 0.9484 0.9706 0.9812 1.0532 1.0769 + 1.0884 1.1147 1.1600 1.1984 1.2152 1.2254 1.2507 1.2529 + 1.2764 1.2947 1.2986 1.3224 1.3814 1.3875 1.4791 1.5020 + 1.5455 1.5503 1.5647 1.6051 1.6344 1.6481 1.6568 1.6570 + 1.6743 1.6960 1.6965 1.7013 1.7264 1.7525 1.8016 1.8130 + 1.8481 1.8582 1.8711 1.8975 1.9077 1.9319 1.9641 1.9784 + 1.9927 2.0264 2.0422 2.0540 2.0679 2.1176 2.1506 2.1520 + 2.1723 2.1729 2.1931 2.2294 2.2762 2.3097 2.3210 2.3373 + 2.3720 2.3924 2.3971 2.4135 2.4304 2.4617 2.4916 2.5189 + 2.5279 2.5475 2.5730 2.5748 2.5970 2.6147 2.6293 2.6592 + 2.6768 2.6848 2.7082 2.7304 2.7464 2.7601 2.7665 2.7776 + 2.7844 2.7950 2.8161 2.8473 2.8563 2.8713 2.9014 2.9184 + 2.9605 3.0015 3.0132 3.0385 3.0796 3.1086 3.1495 3.1574 + 3.1802 3.2067 3.2379 3.2433 3.2613 3.3129 3.3251 3.3407 + 3.3516 3.3948 3.4029 3.4304 3.4587 3.4832 3.5312 3.5465 + 3.5781 3.5850 3.6072 3.6340 3.6779 3.6984 3.7688 3.7842 + 3.8242 3.8380 3.9229 3.9565 3.9820 3.9980 4.0377 4.0580 + 4.1176 4.1720 4.2223 4.2530 4.2667 4.3883 4.4070 4.4945 + 4.5342 4.6169 4.6370 4.6683 4.7001 4.7077 4.7522 4.7816 + 4.8038 4.8119 4.8298 4.8675 4.9686 4.9828 5.1309 5.1717 + 5.1785 5.3572 5.3598 5.4443 5.5622 5.5672 5.5703 5.8444 + 5.8828 6.0154 6.0534 6.1209 6.1900 6.2279 6.3527 6.3966 + 6.4039 6.4241 6.4366 6.4788 6.5535 6.7848 6.8200 6.8808 + 7.0413 7.0677 7.2161 7.2426 7.3280 8.4282 22.4645 22.5320 + 22.5887 22.6115 43.3670 43.7881 43.8761 + + Beta MOs + -- Occupied -- +-19.3728 -19.3307 -19.2403 -10.3192 -10.2710 -10.2695 -10.2587 -1.2805 + -1.1189 -0.9438 -0.8886 -0.8130 -0.7246 -0.6751 -0.6501 -0.5809 + -0.5710 -0.5565 -0.5294 -0.5257 -0.5030 -0.4856 -0.4449 -0.4327 + -0.4225 -0.4021 -0.3947 -0.3820 -0.3519 + -- Virtual -- + -0.0569 0.0885 0.1129 0.1396 0.1532 0.1573 0.1739 0.1916 + 0.2051 0.2064 0.2114 0.2156 0.2236 0.2538 0.2710 0.2820 + 0.2996 0.3180 0.3218 0.3395 0.3541 0.3825 0.3911 0.4137 + 0.4376 0.4455 0.4550 0.4605 0.4687 0.4910 0.5022 0.5062 + 0.5122 0.5234 0.5282 0.5342 0.5429 0.5482 0.5570 0.5619 + 0.5757 0.5914 0.6071 0.6283 0.6411 0.6501 0.6589 0.6702 + 0.6945 0.7192 0.7227 0.7383 0.7626 0.7936 0.8491 0.8811 + 0.8921 0.9069 0.9201 0.9262 0.9507 0.9711 0.9821 1.0538 + 1.0773 1.0894 1.1165 1.1617 1.2003 1.2162 1.2270 1.2521 + 1.2551 1.2773 1.2970 1.2997 1.3392 1.3821 1.3962 1.4792 + 1.5152 1.5485 1.5643 1.5726 1.6085 1.6356 1.6489 1.6576 + 1.6596 1.6756 1.6973 1.6985 1.7043 1.7274 1.7529 1.8063 + 1.8134 1.8500 1.8603 1.8740 1.9038 1.9110 1.9321 1.9651 + 1.9792 1.9930 2.0269 2.0430 2.0574 2.0709 2.1255 2.1541 + 2.1678 2.1774 2.1795 2.2019 2.2347 2.2790 2.3128 2.3227 + 2.3381 2.3764 2.3931 2.3987 2.4142 2.4354 2.4628 2.4922 + 2.5206 2.5296 2.5481 2.5741 2.5764 2.6162 2.6221 2.6399 + 2.6613 2.6780 2.6871 2.7088 2.7400 2.7475 2.7639 2.7669 + 2.7810 2.7920 2.7955 2.8179 2.8482 2.8673 2.8799 2.9037 + 2.9372 2.9617 3.0115 3.0164 3.0434 3.0936 3.1108 3.1532 + 3.1587 3.1810 3.2124 3.2387 3.2441 3.2614 3.3133 3.3262 + 3.3411 3.3520 3.3951 3.4032 3.4307 3.4589 3.4836 3.5320 + 3.5470 3.5784 3.5854 3.6074 3.6345 3.6783 3.6991 3.7733 + 3.7868 3.8245 3.8384 3.9236 3.9567 3.9822 3.9982 4.0380 + 4.0585 4.1178 4.1725 4.2225 4.2627 4.2726 4.3887 4.4075 + 4.4949 4.5351 4.6171 4.6375 4.6685 4.7079 4.7286 4.7523 + 4.7821 4.8225 4.8241 4.8326 4.9000 4.9689 4.9948 5.1314 + 5.2238 5.2281 5.3572 5.3832 5.4443 5.5674 5.5852 5.5952 + 5.8444 5.8828 6.0154 6.0727 6.1650 6.2058 6.2823 6.3966 + 6.4031 6.4338 6.4564 6.4616 6.5380 6.5538 6.7848 6.8352 + 6.8809 7.0675 7.0778 7.2285 7.2427 7.3415 8.4434 22.4649 + 22.5323 22.5887 22.6115 43.3809 43.8016 43.8763 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.186302 0.236274 + 2 O -0.161504 0.741020 + 3 H 0.350967 -0.006836 + 4 H 0.109458 -0.009460 + 5 C -0.348043 0.034592 + 6 C -0.135860 0.000298 + 7 C -0.254582 -0.000320 + 8 C 0.021408 -0.000082 + 9 O -0.475956 0.000064 + 10 H 0.105061 -0.000682 + 11 H 0.114196 0.000263 + 12 H 0.070765 0.000754 + 13 H 0.104492 0.003993 + 14 H 0.111001 0.000111 + 15 H 0.087845 0.000002 + 16 H 0.086508 0.000006 + 17 H 0.093794 -0.000001 + 18 H 0.306752 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6058 Y -0.0495 Z 0.4607 + Tot 1.6713 + Quadrupole Moments (Debye-Ang) + XX -43.5228 XY 2.9248 YY -44.2091 + XZ -12.2754 YZ -2.3265 ZZ -42.2854 + Octopole Moments (Debye-Ang^2) + XXX -34.4230 XXY 0.4379 XYY 1.1380 + YYY -1.2878 XXZ 2.9315 XYZ 3.0814 + YYZ 1.8036 XZZ -8.1226 YZZ -2.3963 + ZZZ 6.2461 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1117.7585 XXXY 60.3353 XXYY -232.5295 + XYYY -3.2985 YYYY -320.4783 XXXZ -139.4875 + XXYZ -23.4459 XYYZ -7.5429 YYYZ -5.7250 + XXZZ -186.9708 XYZZ 4.7173 YYZZ -67.9739 + XZZZ -20.2782 YZZZ -11.6377 ZZZZ -123.3461 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0087002 -0.0023613 -0.0000449 -0.0035054 0.0042194 0.0022850 + 2 -0.0073292 0.0178151 -0.0000824 -0.0059958 0.0048376 0.0050476 + 3 0.0162966 -0.0159415 -0.0004378 0.0001303 -0.0004405 0.0003418 + 7 8 9 10 11 12 + 1 -0.0018215 0.0004430 -0.0007154 -0.0039852 -0.0018283 -0.0004478 + 2 -0.0035610 0.0002820 -0.0004665 -0.0049803 -0.0026774 -0.0023142 + 3 -0.0020714 0.0015187 0.0004324 0.0014401 -0.0010213 0.0016868 + 13 14 15 16 17 18 + 1 -0.0030809 0.0015978 -0.0002111 0.0001174 0.0002484 0.0003905 + 2 -0.0021654 0.0009302 0.0002384 0.0002957 -0.0000590 0.0001845 + 3 -0.0009877 0.0003060 0.0001623 -0.0005887 -0.0002673 -0.0005587 + Max gradient component = 1.782E-02 + RMS gradient = 4.712E-03 + Gradient time: CPU 98.74 s wall 6.21 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.600784 |G| = 0.015094 G.D1 = -0.015094 + IRC --- Point 2 E = -384.601992 |G| = 0.034628 G.D1 = -0.001245 + IRC --- Angle(G1/G2) = 87.94 Deg. Curvature = 0.0923 + IRC --- Minimum along SD direction = 0.163490 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.208282 + IRC --- chosen bisector length : B_len = 0.104141 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4606466551 -1.2141099314 0.4190911615 + 2 O -2.8667524832 -0.5493904277 -0.5914960075 + 3 H -3.0434933530 -0.9669194812 1.1621384855 + 4 H -1.7538919367 0.9120963033 -0.3141548546 + 5 C -0.9756538282 1.5851581072 -0.0129896826 + 6 C 0.2288501065 0.7984635298 0.4818318144 + 7 C 0.8311827284 -0.0955180850 -0.5899882369 + 8 C 2.0484712102 -0.8746725362 -0.1204539486 + 9 O 3.1188880319 -0.0423280105 0.2929412356 + 10 H -0.7450930177 2.1852158533 -0.9035135467 + 11 H -1.3912819873 2.2432565615 0.7545014562 + 12 H -0.0650122429 0.1792060356 1.3304534214 + 13 H 1.0042041047 1.4813210352 0.8571271521 + 14 H 0.0766296660 -0.8155052519 -0.9403266407 + 15 H 1.1037195710 0.5042621689 -1.4664521785 + 16 H 1.7910515351 -1.4754225755 0.7564944170 + 17 H 2.3794483969 -1.5667030321 -0.9028519271 + 18 H 3.4137054004 0.4641457488 -0.4636840769 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.96562891 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6433 shell pairs + There are 34919 function pairs ( 43962 Cartesian) + Smallest overlap matrix eigenvalue = 1.87E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5975647538 2.89e-04 + 2 -384.6004796435 5.25e-05 + 3 -384.6006247247 3.75e-05 + 4 -384.6006683229 1.80e-05 + 5 -384.6006803701 6.19e-06 + 6 -384.6006838459 3.17e-06 + 7 -384.6006851159 9.28e-07 + 8 -384.6006852742 3.11e-07 + 9 -384.6006852962 2.14e-07 + 10 -384.6006853101 1.60e-07 + 11 -384.6006853272 1.25e-07 + 12 -384.6006853404 7.73e-08 + 13 -384.6006853463 2.83e-08 + 14 -384.6006853467 9.66e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 441.00s wall 28.00s + = 0.753852209 + SCF energy in the final basis set = -384.6006853467 + Total energy in the final basis set = -384.6006853467 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3842 -19.3380 -19.2398 -10.3194 -10.2714 -10.2693 -10.2577 -1.3462 + -1.1184 -0.9776 -0.8896 -0.8136 -0.7257 -0.6782 -0.6739 -0.6213 + -0.5942 -0.5810 -0.5532 -0.5294 -0.5081 -0.4906 -0.4474 -0.4349 + -0.4238 -0.4087 -0.3974 -0.3915 -0.3765 -0.3520 + -- Virtual -- + 0.0858 0.1129 0.1399 0.1522 0.1574 0.1822 0.1992 0.2043 + 0.2086 0.2143 0.2182 0.2244 0.2547 0.2731 0.2832 0.2996 + 0.3193 0.3218 0.3388 0.3550 0.3813 0.3911 0.4120 0.4377 + 0.4388 0.4527 0.4592 0.4679 0.4896 0.5004 0.5048 0.5100 + 0.5226 0.5252 0.5339 0.5398 0.5462 0.5565 0.5599 0.5751 + 0.5894 0.6060 0.6251 0.6376 0.6484 0.6580 0.6702 0.6940 + 0.7163 0.7237 0.7398 0.7640 0.7921 0.8483 0.8802 0.8903 + 0.9074 0.9184 0.9255 0.9508 0.9713 0.9807 1.0529 1.0767 + 1.0890 1.1142 1.1622 1.1996 1.2148 1.2282 1.2519 1.2627 + 1.2780 1.2967 1.2995 1.3375 1.3831 1.3924 1.4798 1.5037 + 1.5466 1.5541 1.5657 1.6094 1.6382 1.6468 1.6569 1.6599 + 1.6756 1.6961 1.6987 1.7019 1.7266 1.7528 1.8024 1.8129 + 1.8496 1.8627 1.8843 1.9068 1.9316 1.9327 1.9640 1.9794 + 1.9947 2.0290 2.0418 2.0588 2.0726 2.1217 2.1533 2.1690 + 2.1778 2.1908 2.1987 2.2307 2.2796 2.3137 2.3231 2.3373 + 2.3878 2.3927 2.4029 2.4146 2.4325 2.4644 2.4923 2.5197 + 2.5291 2.5498 2.5743 2.5761 2.6030 2.6095 2.6302 2.6592 + 2.6741 2.6884 2.7081 2.7462 2.7591 2.7624 2.7721 2.7827 + 2.7924 2.7984 2.8184 2.8454 2.8722 2.8942 2.9105 2.9477 + 2.9618 3.0076 3.0166 3.0507 3.0812 3.1104 3.1523 3.1588 + 3.1830 3.2128 3.2374 3.2460 3.2620 3.3136 3.3293 3.3435 + 3.3545 3.3947 3.4035 3.4335 3.4564 3.4827 3.5341 3.5461 + 3.5766 3.5896 3.6103 3.6359 3.6803 3.7001 3.7698 3.7857 + 3.8261 3.8391 3.9237 3.9563 3.9799 4.0008 4.0397 4.0588 + 4.1167 4.1724 4.2211 4.2700 4.3411 4.3882 4.4108 4.4830 + 4.5441 4.6238 4.6399 4.6729 4.7044 4.7122 4.7505 4.7541 + 4.7819 4.8095 4.8331 4.8872 4.9714 5.0002 5.1331 5.1643 + 5.1781 5.3573 5.3649 5.4442 5.5684 5.6327 5.6740 5.8416 + 5.8788 6.0134 6.0878 6.2313 6.2604 6.3078 6.4016 6.4034 + 6.4266 6.4447 6.4677 6.5278 6.5537 6.7860 6.8480 6.8796 + 7.0685 7.1504 7.2434 7.3281 7.4298 8.6515 22.4634 22.5300 + 22.5835 22.6163 43.4453 43.8022 43.8756 + + Beta MOs + -- Occupied -- +-19.3765 -19.3200 -19.2398 -10.3194 -10.2714 -10.2693 -10.2572 -1.3179 + -1.1184 -0.9358 -0.8891 -0.8128 -0.7248 -0.6747 -0.6594 -0.5812 + -0.5799 -0.5607 -0.5357 -0.5292 -0.5043 -0.4869 -0.4439 -0.4324 + -0.4230 -0.4025 -0.3936 -0.3708 -0.3522 + -- Virtual -- + -0.0430 0.0877 0.1130 0.1405 0.1526 0.1577 0.1840 0.2014 + 0.2046 0.2092 0.2145 0.2225 0.2328 0.2551 0.2758 0.2855 + 0.3003 0.3211 0.3218 0.3397 0.3583 0.3819 0.3924 0.4123 + 0.4385 0.4433 0.4544 0.4603 0.4685 0.4909 0.5036 0.5069 + 0.5148 0.5236 0.5259 0.5357 0.5431 0.5472 0.5575 0.5618 + 0.5763 0.5903 0.6070 0.6278 0.6429 0.6509 0.6590 0.6711 + 0.6948 0.7233 0.7244 0.7407 0.7652 0.7938 0.8492 0.8828 + 0.8926 0.9089 0.9205 0.9265 0.9532 0.9719 0.9815 1.0536 + 1.0771 1.0900 1.1162 1.1637 1.2015 1.2160 1.2298 1.2539 + 1.2643 1.2786 1.2989 1.3001 1.3529 1.3835 1.4051 1.4800 + 1.5154 1.5481 1.5648 1.5764 1.6128 1.6389 1.6479 1.6577 + 1.6626 1.6772 1.6988 1.6995 1.7051 1.7274 1.7532 1.8073 + 1.8134 1.8507 1.8640 1.8890 1.9076 1.9328 1.9394 1.9652 + 1.9801 1.9950 2.0295 2.0425 2.0614 2.0765 2.1278 2.1556 + 2.1699 2.1839 2.2015 2.2205 2.2366 2.2821 2.3158 2.3259 + 2.3383 2.3919 2.3934 2.4048 2.4152 2.4378 2.4651 2.4930 + 2.5216 2.5308 2.5503 2.5755 2.5772 2.6143 2.6197 2.6452 + 2.6610 2.6751 2.6901 2.7087 2.7470 2.7611 2.7648 2.7777 + 2.7861 2.7993 2.7997 2.8215 2.8472 2.8803 2.8969 2.9223 + 2.9621 2.9685 3.0139 3.0205 3.0593 3.0931 3.1126 3.1552 + 3.1612 3.1837 3.2191 3.2388 3.2472 3.2621 3.3141 3.3303 + 3.3440 3.3551 3.3951 3.4038 3.4339 3.4566 3.4831 3.5348 + 3.5466 3.5769 3.5900 3.6106 3.6363 3.6808 3.7008 3.7741 + 3.7899 3.8264 3.8395 3.9244 3.9565 3.9802 4.0009 4.0399 + 4.0593 4.1169 4.1728 4.2214 4.2703 4.3549 4.3886 4.4116 + 4.4835 4.5450 4.6241 4.6404 4.6731 4.7126 4.7322 4.7523 + 4.7736 4.7828 4.8229 4.8345 4.9184 4.9717 5.0115 5.1337 + 5.2094 5.2274 5.3573 5.3919 5.4442 5.5684 5.6562 5.7004 + 5.8416 5.8788 6.0134 6.1097 6.2834 6.3057 6.3248 6.4020 + 6.4486 6.4572 6.4873 6.4994 6.5533 6.5734 6.7860 6.8629 + 6.8797 7.0685 7.1843 7.2434 7.3356 7.4472 8.6686 22.4637 + 22.5303 22.5835 22.6163 43.4586 43.8158 43.8759 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.156740 0.268899 + 2 O -0.181139 0.713465 + 3 H 0.346115 -0.008406 + 4 H 0.112464 -0.008030 + 5 C -0.349008 0.030144 + 6 C -0.137974 -0.000076 + 7 C -0.254310 -0.000294 + 8 C 0.021794 -0.000066 + 9 O -0.475906 0.000056 + 10 H 0.102478 -0.000749 + 11 H 0.113087 0.000273 + 12 H 0.071532 0.000937 + 13 H 0.102971 0.003743 + 14 H 0.108336 0.000096 + 15 H 0.089416 0.000004 + 16 H 0.085609 0.000004 + 17 H 0.095031 -0.000004 + 18 H 0.306243 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6283 Y -0.1907 Z 0.5259 + Tot 1.7217 + Quadrupole Moments (Debye-Ang) + XX -43.5351 XY 3.1612 YY -44.0863 + XZ -12.5248 YZ -2.3551 ZZ -42.3470 + Octopole Moments (Debye-Ang^2) + XXX -34.7677 XXY -0.4660 XYY 0.5173 + YYY -2.1486 XXZ 3.4395 XYZ 3.1748 + YYZ 1.7918 XZZ -7.8803 YZZ -2.4858 + ZZZ 6.1075 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1114.7318 XXXY 63.1277 XXYY -229.7701 + XYYY -1.0580 YYYY -316.8486 XXXZ -140.8025 + XXYZ -23.7198 XYYZ -7.4864 YYYZ -6.0789 + XXZZ -187.2003 XYZZ 4.9595 YYZZ -67.2530 + XZZZ -19.6242 YZZZ -11.8943 ZZZZ -121.7582 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0062570 0.0161121 -0.0025218 0.0053640 -0.0070122 -0.0041865 + 2 0.0201859 -0.0101320 0.0016468 0.0009182 -0.0094731 -0.0073767 + 3 -0.0311291 0.0306351 0.0006050 0.0034510 0.0011861 -0.0004488 + 7 8 9 10 11 12 + 1 0.0026971 -0.0005078 0.0004187 -0.0023168 -0.0026838 0.0006448 + 2 0.0044781 -0.0007799 0.0016155 -0.0003538 -0.0006922 0.0015831 + 3 0.0023961 -0.0021386 -0.0007671 -0.0049340 0.0004258 -0.0022277 + 13 14 15 16 17 18 + 1 0.0029435 -0.0021144 -0.0002509 -0.0001687 0.0001667 -0.0003270 + 2 0.0025510 -0.0023404 -0.0007272 -0.0004615 0.0003503 -0.0009920 + 3 0.0013624 -0.0009825 0.0000170 0.0007537 0.0007227 0.0010730 + Max gradient component = 3.113E-02 + RMS gradient = 7.576E-03 + Gradient time: CPU 99.38 s wall 6.25 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.601992 G.B = -0.024042 + IRC --- bisector search: b = 0.104141 E = -384.600685 G.B = 0.053379 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 3.421476518644770E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4563886868 -1.2288422083 0.4356717296 + 2 O -2.8806855267 -0.5493922376 -0.6109965728 + 3 H -3.0436911079 -0.9672506554 1.1645163364 + 4 H -1.7584955438 0.9126641615 -0.3174843591 + 5 C -0.9694504122 1.5933705921 -0.0138317435 + 6 C 0.2316424892 0.8046647088 0.4820408629 + 7 C 0.8297391339 -0.0984750562 -0.5919714334 + 8 C 2.0490344288 -0.8744142733 -0.1189278458 + 9 O 3.1188478538 -0.0434249621 0.2930937910 + 10 H -0.7416453588 2.1870891042 -0.8986356632 + 11 H -1.3877263119 2.2448779650 0.7540348938 + 12 H -0.0652800494 0.1782950021 1.3321798552 + 13 H 1.0023730629 1.4793791118 0.8561132309 + 14 H 0.0780167034 -0.8136229822 -0.9393388265 + 15 H 1.1039041166 0.5047605735 -1.4663463519 + 16 H 1.7912118723 -1.4750650740 0.7558893122 + 17 H 2.3791691959 -1.5667965084 -0.9032354918 + 18 H 3.4137493878 0.4647387506 -0.4641036803 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.74745488 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6425 shell pairs + There are 34873 function pairs ( 43908 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6009837142 2.01e-04 + 2 -384.6023372542 3.63e-05 + 3 -384.6024010966 2.83e-05 + 4 -384.6024246651 1.33e-05 + 5 -384.6024309568 4.30e-06 + 6 -384.6024327896 2.16e-06 + 7 -384.6024334800 6.77e-07 + 8 -384.6024335697 2.36e-07 + 9 -384.6024335803 1.45e-07 + 10 -384.6024335861 1.04e-07 + 11 -384.6024335918 8.72e-08 + 12 -384.6024335976 6.05e-08 + 13 -384.6024336019 2.61e-08 + 14 -384.6024336025 1.03e-08 + 15 -384.6024336025 4.13e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 459.30s wall 29.00s + = 0.754017032 + SCF energy in the final basis set = -384.6024336025 + Total energy in the final basis set = -384.6024336025 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3812 -19.3456 -19.2401 -10.3193 -10.2711 -10.2694 -10.2588 -1.3202 + -1.1187 -0.9847 -0.8892 -0.8138 -0.7255 -0.6760 -0.6689 -0.6104 + -0.5860 -0.5809 -0.5530 -0.5293 -0.5086 -0.4907 -0.4481 -0.4358 + -0.4239 -0.4116 -0.4000 -0.3976 -0.3826 -0.3518 + -- Virtual -- + 0.0862 0.1128 0.1389 0.1526 0.1567 0.1716 0.1908 0.2047 + 0.2060 0.2106 0.2151 0.2233 0.2538 0.2694 0.2816 0.2991 + 0.3173 0.3218 0.3385 0.3526 0.3817 0.3903 0.4129 0.4375 + 0.4405 0.4522 0.4594 0.4679 0.4891 0.4983 0.5045 0.5098 + 0.5226 0.5265 0.5332 0.5400 0.5468 0.5563 0.5600 0.5748 + 0.5901 0.6059 0.6250 0.6368 0.6479 0.6579 0.6695 0.6937 + 0.7132 0.7227 0.7383 0.7624 0.7919 0.8482 0.8785 0.8900 + 0.9062 0.9180 0.9252 0.9492 0.9708 0.9810 1.0531 1.0769 + 1.0886 1.1145 1.1607 1.1988 1.2152 1.2265 1.2512 1.2556 + 1.2770 1.2955 1.2988 1.3270 1.3820 1.3887 1.4793 1.5025 + 1.5461 1.5513 1.5650 1.6066 1.6358 1.6478 1.6569 1.6578 + 1.6747 1.6962 1.6971 1.7015 1.7264 1.7526 1.8019 1.8130 + 1.8490 1.8599 1.8755 1.9036 1.9132 1.9321 1.9640 1.9788 + 1.9934 2.0273 2.0421 2.0557 2.0693 2.1195 2.1516 2.1625 + 2.1736 2.1741 2.1946 2.2298 2.2772 2.3110 2.3216 2.3373 + 2.3778 2.3925 2.3984 2.4139 2.4312 2.4625 2.4919 2.5193 + 2.5283 2.5483 2.5734 2.5753 2.5991 2.6129 2.6297 2.6594 + 2.6758 2.6861 2.7081 2.7440 2.7465 2.7605 2.7666 2.7786 + 2.7865 2.7958 2.8166 2.8464 2.8666 2.8753 2.9024 2.9265 + 2.9609 3.0036 3.0141 3.0419 3.0803 3.1092 3.1505 3.1577 + 3.1811 3.2088 3.2377 3.2442 3.2614 3.3131 3.3266 3.3416 + 3.3524 3.3948 3.4031 3.4314 3.4579 3.4831 3.5322 3.5464 + 3.5778 3.5864 3.6081 3.6346 3.6787 3.6988 3.7689 3.7846 + 3.8248 3.8383 3.9231 3.9564 3.9813 3.9989 4.0383 4.0583 + 4.1174 4.1723 4.2219 4.2657 4.2872 4.3885 4.4082 4.4913 + 4.5370 4.6193 4.6374 4.6698 4.6999 4.7090 4.7522 4.7811 + 4.7868 4.8106 4.8307 4.8743 4.9695 4.9822 5.1316 5.1729 + 5.1758 5.3572 5.3609 5.4443 5.5677 5.5854 5.6019 5.8435 + 5.8815 6.0147 6.0701 6.1684 6.2196 6.2333 6.3706 6.3984 + 6.4123 6.4284 6.4489 6.4941 6.5536 6.7852 6.8284 6.8804 + 7.0677 7.0753 7.2427 7.2558 7.3586 8.5065 22.4641 22.5312 + 22.5870 22.6129 43.3914 43.7953 43.8760 + + Beta MOs + -- Occupied -- +-19.3740 -19.3272 -19.2401 -10.3193 -10.2711 -10.2694 -10.2582 -1.2921 + -1.1187 -0.9411 -0.8887 -0.8129 -0.7246 -0.6749 -0.6532 -0.5809 + -0.5737 -0.5578 -0.5298 -0.5282 -0.5035 -0.4861 -0.4445 -0.4326 + -0.4227 -0.4022 -0.3943 -0.3785 -0.3520 + -- Virtual -- + -0.0526 0.0884 0.1129 0.1402 0.1530 0.1577 0.1802 0.1962 + 0.2050 0.2081 0.2127 0.2153 0.2238 0.2542 0.2726 0.2827 + 0.2998 0.3189 0.3218 0.3395 0.3551 0.3823 0.3914 0.4133 + 0.4379 0.4449 0.4547 0.4605 0.4686 0.4910 0.5030 0.5063 + 0.5128 0.5235 0.5274 0.5346 0.5429 0.5479 0.5572 0.5617 + 0.5758 0.5910 0.6071 0.6282 0.6417 0.6504 0.6590 0.6704 + 0.6946 0.7206 0.7232 0.7390 0.7634 0.7937 0.8491 0.8817 + 0.8922 0.9075 0.9202 0.9262 0.9515 0.9713 0.9819 1.0538 + 1.0773 1.0896 1.1164 1.1623 1.2007 1.2164 1.2280 1.2530 + 1.2573 1.2777 1.2977 1.2997 1.3437 1.3826 1.3985 1.4795 + 1.5152 1.5484 1.5645 1.5737 1.6099 1.6368 1.6487 1.6575 + 1.6606 1.6760 1.6980 1.6987 1.7045 1.7274 1.7530 1.8067 + 1.8134 1.8504 1.8618 1.8791 1.9058 1.9204 1.9324 1.9651 + 1.9795 1.9936 2.0278 2.0429 2.0589 2.0727 2.1264 2.1546 + 2.1699 2.1793 2.1887 2.2047 2.2354 2.2799 2.3139 2.3235 + 2.3381 2.3823 2.3933 2.3999 2.4145 2.4363 2.4634 2.4925 + 2.5211 2.5300 2.5488 2.5746 2.5767 2.6160 2.6210 2.6416 + 2.6613 2.6769 2.6881 2.7088 2.7473 2.7536 2.7634 2.7675 + 2.7813 2.7942 2.7963 2.8187 2.8475 2.8786 2.8815 2.9058 + 2.9465 2.9621 3.0124 3.0176 3.0480 3.0935 3.1114 3.1540 + 3.1593 3.1819 3.2148 3.2387 3.2452 3.2616 3.3135 3.3276 + 3.3420 3.3529 3.3951 3.4034 3.4317 3.4581 3.4835 3.5330 + 3.5469 3.5781 3.5868 3.6084 3.6350 3.6791 3.6996 3.7735 + 3.7875 3.8251 3.8387 3.9238 3.9567 3.9815 3.9991 4.0386 + 4.0588 4.1175 4.1728 4.2221 4.2664 4.3018 4.3888 4.4087 + 4.4917 4.5380 4.6195 4.6379 4.6700 4.7093 4.7282 4.7523 + 4.7819 4.8077 4.8220 4.8323 4.9080 4.9698 4.9925 5.1322 + 5.2227 5.2254 5.3572 5.3854 5.4443 5.5678 5.6085 5.6276 + 5.8435 5.8815 6.0147 6.0906 6.2131 6.2386 6.2837 6.3985 + 6.4203 6.4427 6.4674 6.4710 6.5485 6.5544 6.7852 6.8435 + 6.8805 7.0679 7.1106 7.2427 7.2663 7.3736 8.5224 22.4645 + 22.5315 22.5870 22.6130 43.4051 43.8088 43.8762 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176783 0.247346 + 2 O -0.168087 0.731645 + 3 H 0.349746 -0.007317 + 4 H 0.110490 -0.008975 + 5 C -0.348398 0.033054 + 6 C -0.136495 0.000189 + 7 C -0.254480 -0.000308 + 8 C 0.021536 -0.000078 + 9 O -0.475945 0.000062 + 10 H 0.104194 -0.000704 + 11 H 0.113805 0.000267 + 12 H 0.070964 0.000802 + 13 H 0.103983 0.003908 + 14 H 0.110131 0.000101 + 15 H 0.088353 0.000003 + 16 H 0.086202 0.000005 + 17 H 0.094198 -0.000002 + 18 H 0.306586 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6143 Y -0.0970 Z 0.4850 + Tot 1.6884 + Quadrupole Moments (Debye-Ang) + XX -43.5251 XY 3.0052 YY -44.1695 + XZ -12.3673 YZ -2.3397 ZZ -42.3030 + Octopole Moments (Debye-Ang^2) + XXX -34.5405 XXY 0.1337 XYY 0.9321 + YYY -1.5758 XXZ 3.1318 XYZ 3.1244 + YYZ 1.8042 XZZ -8.0530 YZZ -2.4289 + ZZZ 6.2091 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1116.7742 XXXY 61.2748 XXYY -231.6134 + XYYY -2.5524 YYYY -319.2858 XXXZ -140.0335 + XXYZ -23.5766 XYYZ -7.5390 YYYZ -5.8522 + XXZZ -187.0105 XYZZ 4.8072 YYZZ -67.7316 + XZZZ -20.0899 YZZZ -11.7329 ZZZZ -122.8007 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0045125 0.0030335 -0.0009063 -0.0007307 0.0006668 0.0000984 + 2 0.0003679 0.0099741 0.0004921 -0.0038464 0.0002284 0.0009442 + 3 0.0025416 -0.0025747 0.0000141 0.0011627 0.0002146 0.0000343 + 7 8 9 10 11 12 + 1 -0.0002986 0.0001285 -0.0003433 -0.0034294 -0.0021154 -0.0000936 + 2 -0.0009008 -0.0000666 0.0002183 -0.0034286 -0.0020309 -0.0010460 + 3 -0.0006053 0.0003168 0.0000412 -0.0007148 -0.0005462 0.0004281 + 13 14 15 16 17 18 + 1 -0.0010472 0.0003498 -0.0002259 0.0000226 0.0002222 0.0001564 + 2 -0.0005771 -0.0001675 -0.0000801 0.0000455 0.0000745 -0.0002011 + 3 -0.0001875 -0.0001259 0.0001156 -0.0001463 0.0000569 -0.0000254 + Max gradient component = 9.974E-03 + RMS gradient = 1.920E-03 + Gradient time: CPU 98.58 s wall 6.20 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 9 E= -384.602434 |G|= 0.014109 S_lin= 1.0350 S_tot= 1.1560 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4817748625 -1.2309121423 0.4213731590 + 2 O -2.8977513042 -0.6055043424 -0.5965121558 + 3 H -3.0385923761 -0.9700189784 1.1644372880 + 4 H -1.7543845454 0.9343030841 -0.3240257059 + 5 C -0.9732014133 1.5920856746 -0.0150388216 + 6 C 0.2310891580 0.7993527524 0.4818476297 + 7 C 0.8314188450 -0.0934076284 -0.5885661783 + 8 C 2.0483116260 -0.8740396619 -0.1207102452 + 9 O 3.1207791090 -0.0446531191 0.2928621033 + 10 H -0.7223524661 2.2063775100 -0.8946145480 + 11 H -1.3758254288 2.2563032637 0.7571074437 + 12 H -0.0647533336 0.1841793396 1.3297716480 + 13 H 1.0082643901 1.4826257235 0.8571678929 + 14 H 0.0760488618 -0.8126804894 -0.9386307730 + 15 H 1.1051752557 0.5052112732 -1.4669967286 + 16 H 1.7910849541 -1.4753208753 0.7567121673 + 17 H 2.3779192511 -1.5672155635 -0.9035554351 + 18 H 3.4128695265 0.4658701915 -0.4639606966 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 316.21363974 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000117 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6421 shell pairs + There are 34821 function pairs ( 43838 Cartesian) + Smallest overlap matrix eigenvalue = 1.90E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.5982701499 2.74e-04 + 2 -384.6011244299 4.89e-05 + 3 -384.6013067879 2.88e-05 + 4 -384.6013406496 9.02e-06 + 5 -384.6013500262 6.65e-06 + 6 -384.6013522839 2.37e-06 + 7 -384.6013538314 1.32e-06 + 8 -384.6013543126 8.51e-07 + 9 -384.6013545563 7.02e-07 + 10 -384.6013548784 4.89e-07 + 11 -384.6013551403 2.60e-07 + 12 -384.6013551948 9.42e-08 + 13 -384.6013551992 2.82e-08 + 14 -384.6013551993 9.93e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 447.67s wall 28.00s + = 0.753797754 + SCF energy in the final basis set = -384.6013551993 + Total energy in the final basis set = -384.6013551993 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3845 -19.3363 -19.2401 -10.3196 -10.2717 -10.2697 -10.2591 -1.3543 + -1.1184 -0.9789 -0.8899 -0.8134 -0.7258 -0.6808 -0.6748 -0.6236 + -0.5962 -0.5809 -0.5543 -0.5296 -0.5085 -0.4911 -0.4481 -0.4345 + -0.4237 -0.4078 -0.3973 -0.3894 -0.3782 -0.3522 + -- Virtual -- + 0.0876 0.1125 0.1394 0.1522 0.1573 0.1828 0.1997 0.2035 + 0.2083 0.2142 0.2209 0.2270 0.2544 0.2719 0.2822 0.2988 + 0.3184 0.3216 0.3375 0.3527 0.3800 0.3904 0.4120 0.4384 + 0.4395 0.4532 0.4602 0.4677 0.4894 0.5005 0.5047 0.5100 + 0.5227 0.5242 0.5332 0.5401 0.5456 0.5558 0.5592 0.5738 + 0.5870 0.6059 0.6261 0.6365 0.6465 0.6555 0.6703 0.6930 + 0.7122 0.7225 0.7383 0.7612 0.7893 0.8479 0.8754 0.8878 + 0.9042 0.9172 0.9242 0.9477 0.9716 0.9802 1.0521 1.0769 + 1.0868 1.1152 1.1585 1.1975 1.2141 1.2258 1.2509 1.2666 + 1.2771 1.2963 1.2998 1.3383 1.3828 1.3913 1.4786 1.4923 + 1.5465 1.5609 1.5659 1.6074 1.6392 1.6456 1.6541 1.6576 + 1.6725 1.6902 1.6977 1.7006 1.7246 1.7523 1.8023 1.8122 + 1.8486 1.8629 1.8876 1.9056 1.9311 1.9357 1.9614 1.9785 + 1.9928 2.0284 2.0398 2.0571 2.0735 2.1213 2.1539 2.1633 + 2.1797 2.1859 2.2055 2.2243 2.2766 2.3114 2.3220 2.3360 + 2.3894 2.3931 2.4031 2.4159 2.4332 2.4605 2.4886 2.5157 + 2.5277 2.5477 2.5742 2.5751 2.5922 2.6157 2.6281 2.6571 + 2.6730 2.6919 2.7069 2.7470 2.7558 2.7635 2.7748 2.7839 + 2.7928 2.7987 2.8185 2.8428 2.8731 2.8965 2.9091 2.9494 + 2.9615 3.0069 3.0227 3.0402 3.0763 3.1121 3.1528 3.1594 + 3.1842 3.2068 3.2358 3.2438 3.2631 3.3128 3.3271 3.3427 + 3.3537 3.3931 3.4036 3.4337 3.4555 3.4789 3.5370 3.5448 + 3.5712 3.5909 3.6105 3.6355 3.6783 3.6969 3.7733 3.7927 + 3.8257 3.8379 3.9211 3.9555 3.9790 4.0015 4.0370 4.0574 + 4.1155 4.1708 4.2192 4.2707 4.3521 4.3891 4.4116 4.4721 + 4.5504 4.6222 4.6403 4.6745 4.7009 4.7161 4.7449 4.7513 + 4.7804 4.8099 4.8329 4.8955 4.9715 5.0103 5.1319 5.1561 + 5.1784 5.3570 5.3683 5.4441 5.5668 5.6451 5.6973 5.8408 + 5.8789 6.0131 6.1314 6.2266 6.2812 6.3287 6.3975 6.4040 + 6.4211 6.4498 6.4612 6.5283 6.5531 6.7856 6.8592 6.8792 + 7.0682 7.1702 7.2419 7.3569 7.4445 8.6800 22.4596 22.5241 + 22.5819 22.6175 43.4415 43.7930 43.8756 + + Beta MOs + -- Occupied -- +-19.3765 -19.3184 -19.2401 -10.3196 -10.2717 -10.2697 -10.2587 -1.3260 + -1.1184 -0.9376 -0.8896 -0.8129 -0.7252 -0.6749 -0.6620 -0.5814 + -0.5805 -0.5619 -0.5372 -0.5294 -0.5051 -0.4884 -0.4453 -0.4329 + -0.4232 -0.4033 -0.3944 -0.3687 -0.3523 + -- Virtual -- + -0.0406 0.0894 0.1126 0.1400 0.1526 0.1576 0.1842 0.2012 + 0.2037 0.2087 0.2144 0.2226 0.2377 0.2550 0.2754 0.2844 + 0.2995 0.3203 0.3216 0.3386 0.3558 0.3806 0.3916 0.4122 + 0.4389 0.4440 0.4553 0.4609 0.4683 0.4906 0.5032 0.5066 + 0.5153 0.5235 0.5249 0.5352 0.5431 0.5466 0.5567 0.5609 + 0.5749 0.5879 0.6070 0.6287 0.6423 0.6490 0.6565 0.6711 + 0.6938 0.7189 0.7231 0.7396 0.7626 0.7910 0.8488 0.8795 + 0.8896 0.9051 0.9190 0.9253 0.9499 0.9721 0.9810 1.0527 + 1.0773 1.0877 1.1171 1.1600 1.1992 1.2152 1.2275 1.2529 + 1.2681 1.2776 1.2985 1.3005 1.3521 1.3833 1.4059 1.4788 + 1.5046 1.5473 1.5645 1.5842 1.6106 1.6398 1.6465 1.6570 + 1.6589 1.6737 1.6928 1.6985 1.7025 1.7252 1.7526 1.8078 + 1.8125 1.8495 1.8640 1.8932 1.9061 1.9313 1.9425 1.9631 + 1.9791 1.9931 2.0289 2.0405 2.0595 2.0767 2.1289 2.1559 + 2.1650 2.1866 2.1948 2.2217 2.2364 2.2782 2.3137 2.3249 + 2.3365 2.3922 2.3942 2.4057 2.4166 2.4368 2.4613 2.4894 + 2.5167 2.5299 2.5480 2.5752 2.5762 2.6144 2.6215 2.6395 + 2.6588 2.6741 2.6933 2.7076 2.7474 2.7571 2.7652 2.7787 + 2.7888 2.7975 2.8018 2.8219 2.8444 2.8834 2.8981 2.9248 + 2.9621 2.9684 3.0121 3.0269 3.0505 3.0868 3.1141 3.1560 + 3.1624 3.1848 3.2117 3.2363 3.2452 3.2633 3.3130 3.3279 + 3.3431 3.3539 3.3933 3.4038 3.4340 3.4556 3.4792 3.5376 + 3.5452 3.5715 3.5913 3.6107 3.6358 3.6788 3.6974 3.7745 + 3.8002 3.8259 3.8382 3.9216 3.9557 3.9792 4.0016 4.0372 + 4.0578 4.1156 4.1711 4.2193 4.2709 4.3657 4.3893 4.4124 + 4.4725 4.5508 4.6225 4.6406 4.6748 4.7114 4.7339 4.7495 + 4.7679 4.7812 4.8250 4.8339 4.9250 4.9720 5.0225 5.1325 + 5.2013 5.2277 5.3571 5.3956 5.4441 5.5669 5.6689 5.7240 + 5.8408 5.8789 6.0131 6.1553 6.2787 6.3267 6.3471 6.3976 + 6.4458 6.4571 6.4931 6.5019 6.5524 6.5610 6.7856 6.8735 + 6.8794 7.0682 7.2040 7.2419 7.3637 7.4622 8.6975 22.4598 + 22.5243 22.5819 22.6175 43.4550 43.8065 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.148557 0.276305 + 2 O -0.184751 0.713469 + 3 H 0.343824 -0.008232 + 4 H 0.109823 -0.006394 + 5 C -0.347821 0.021504 + 6 C -0.138813 -0.000256 + 7 C -0.254130 -0.000278 + 8 C 0.021881 -0.000043 + 9 O -0.475831 0.000042 + 10 H 0.102163 -0.000632 + 11 H 0.112749 0.000366 + 12 H 0.071760 0.001069 + 13 H 0.102857 0.002935 + 14 H 0.108671 0.000125 + 15 H 0.089332 0.000018 + 16 H 0.085427 -0.000001 + 17 H 0.095067 -0.000003 + 18 H 0.306348 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5803 Y -0.1411 Z 0.5678 + Tot 1.6852 + Quadrupole Moments (Debye-Ang) + XX -43.8194 XY 3.0926 YY -44.0807 + XZ -12.6275 YZ -2.3845 ZZ -42.3574 + Octopole Moments (Debye-Ang^2) + XXX -33.4031 XXY 0.2295 XYY 0.8504 + YYY -1.1601 XXZ 3.8000 XYZ 3.2818 + YYZ 1.8767 XZZ -7.6287 YZZ -2.2107 + ZZZ 6.3056 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1128.0028 XXXY 58.4611 XXYY -232.3087 + XYYY -4.7033 YYYY -321.3577 XXXZ -142.0354 + XXYZ -24.1992 XYYZ -7.7751 YYYZ -6.3353 + XXZZ -188.9001 XYZZ 3.6781 YYZZ -68.2403 + XZZZ -20.2780 YZZZ -12.2780 ZZZZ -121.8579 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0190086 0.0196197 0.0049392 0.0086232 -0.0122929 -0.0032781 + 2 0.0286765 -0.0170795 -0.0022911 0.0043365 -0.0142241 -0.0096936 + 3 -0.0320375 0.0394832 -0.0075128 0.0045575 -0.0002622 0.0002037 + 7 8 9 10 11 12 + 1 0.0020571 -0.0006117 0.0000745 -0.0008772 -0.0021727 0.0009546 + 2 0.0049707 0.0001038 0.0006259 0.0016819 0.0007972 0.0026109 + 3 0.0037656 -0.0024578 0.0005635 -0.0058254 0.0012339 -0.0032565 + 13 14 15 16 17 18 + 1 0.0037998 -0.0020686 0.0000465 -0.0001789 0.0003298 0.0000444 + 2 0.0030295 -0.0022264 -0.0004783 -0.0006453 0.0000408 -0.0002353 + 3 0.0016655 -0.0009403 -0.0006382 0.0010605 0.0005224 -0.0001252 + Max gradient component = 3.948E-02 + RMS gradient = 9.866E-03 + Gradient time: CPU 98.72 s wall 6.21 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.602434 |G| = 0.014109 G.D1 = -0.014109 + IRC --- Point 2 E = -384.601355 |G| = 0.072499 G.D1 = 0.030366 + IRC --- Angle(G1/G2) = 114.76 Deg. Curvature = 0.2965 + IRC --- Minimum along SD direction = 0.047586 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4644421631 -1.2294988714 0.4311356702 + 2 O -2.8860994511 -0.5671931665 -0.6064015558 + 3 H -3.0420735930 -0.9681288745 1.1644912592 + 4 H -1.7571913762 0.9195288643 -0.3195595272 + 5 C -0.9706403748 1.5929629666 -0.0142146754 + 6 C 0.2314669512 0.8029795508 0.4819795619 + 7 C 0.8302720032 -0.0968674722 -0.5908911548 + 8 C 2.0488051278 -0.8742954321 -0.1194932918 + 9 O 3.1194605226 -0.0438145810 0.2930202907 + 10 H -0.7355249074 2.1932081322 -0.8973600100 + 11 H -1.3839508917 2.2485025115 0.7550096254 + 12 H -0.0651129548 0.1801617414 1.3314158788 + 13 H 1.0042420197 1.4804090626 0.8564478105 + 14 H 0.0773924280 -0.8133239871 -0.9391142046 + 15 H 1.1043073711 0.5049035529 -1.4665526765 + 16 H 1.7911716089 -1.4751462241 0.7561503536 + 17 H 2.3787726651 -1.5669294489 -0.9033369902 + 18 H 3.4134702618 0.4650976874 -0.4640583203 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.88746168 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6013524575 1.91e-04 + 2 -384.6026912736 3.40e-05 + 3 -384.6027774503 2.06e-05 + 4 -384.6027944001 6.00e-06 + 5 -384.6027990771 4.69e-06 + 6 -384.6028001770 1.67e-06 + 7 -384.6028009946 9.34e-07 + 8 -384.6028012199 6.04e-07 + 9 -384.6028013343 4.79e-07 + 10 -384.6028014738 3.55e-07 + 11 -384.6028016049 2.18e-07 + 12 -384.6028016516 8.50e-08 + 13 -384.6028016566 2.74e-08 + 14 -384.6028016568 1.07e-08 + 15 -384.6028016568 4.34e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 461.94s wall 29.00s + = 0.753942898 + SCF energy in the final basis set = -384.6028016568 + Total energy in the final basis set = -384.6028016568 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3824 -19.3427 -19.2401 -10.3194 -10.2713 -10.2695 -10.2588 -1.3307 + -1.1186 -0.9828 -0.8894 -0.8136 -0.7255 -0.6763 -0.6721 -0.6143 + -0.5892 -0.5809 -0.5534 -0.5294 -0.5085 -0.4908 -0.4480 -0.4353 + -0.4238 -0.4102 -0.3980 -0.3964 -0.3816 -0.3519 + -- Virtual -- + 0.0867 0.1128 0.1394 0.1525 0.1572 0.1779 0.1940 0.2044 + 0.2071 0.2112 0.2148 0.2234 0.2540 0.2699 0.2817 0.2991 + 0.3176 0.3217 0.3382 0.3526 0.3812 0.3903 0.4126 0.4378 + 0.4402 0.4525 0.4596 0.4678 0.4893 0.4990 0.5044 0.5097 + 0.5228 0.5257 0.5332 0.5400 0.5465 0.5562 0.5597 0.5745 + 0.5891 0.6060 0.6254 0.6367 0.6474 0.6571 0.6698 0.6935 + 0.7129 0.7227 0.7381 0.7620 0.7911 0.8481 0.8777 0.8892 + 0.9056 0.9177 0.9250 0.9487 0.9711 0.9808 1.0528 1.0769 + 1.0881 1.1147 1.1600 1.1984 1.2149 1.2265 1.2511 1.2587 + 1.2771 1.2958 1.2990 1.3306 1.3822 1.3891 1.4791 1.4991 + 1.5466 1.5542 1.5650 1.6069 1.6369 1.6472 1.6561 1.6575 + 1.6740 1.6946 1.6972 1.7009 1.7258 1.7525 1.8022 1.8128 + 1.8491 1.8610 1.8795 1.9048 1.9203 1.9319 1.9632 1.9787 + 1.9932 2.0277 2.0415 2.0564 2.0707 2.1201 2.1527 2.1654 + 2.1755 2.1786 2.1946 2.2279 2.2770 2.3110 2.3218 2.3368 + 2.3826 2.3924 2.3990 2.4145 2.4320 2.4618 2.4908 2.5182 + 2.5282 2.5482 2.5737 2.5753 2.5967 2.6138 2.6292 2.6589 + 2.6751 2.6879 2.7078 2.7465 2.7539 2.7594 2.7677 2.7792 + 2.7879 2.7962 2.8169 2.8451 2.8695 2.8841 2.9034 2.9309 + 2.9611 3.0056 3.0157 3.0415 3.0782 3.1103 3.1515 3.1582 + 3.1821 3.2084 3.2372 3.2440 3.2619 3.3130 3.3268 3.3420 + 3.3527 3.3943 3.4033 3.4322 3.4572 3.4819 3.5340 3.5459 + 3.5760 3.5877 3.6088 3.6350 3.6788 3.6979 3.7715 3.7857 + 3.8251 3.8382 3.9225 3.9562 3.9806 3.9998 4.0379 4.0581 + 4.1168 4.1719 4.2210 4.2677 4.3104 4.3890 4.4095 4.4859 + 4.5413 4.6206 4.6380 4.6715 4.6995 4.7103 4.7514 4.7728 + 4.7811 4.8103 4.8313 4.8799 4.9702 4.9870 5.1318 5.1688 + 5.1750 5.3572 5.3627 5.4442 5.5675 5.6043 5.6308 5.8427 + 5.8807 6.0142 6.0914 6.2059 6.2271 6.2580 6.3834 6.3982 + 6.4143 6.4326 6.4552 6.5029 6.5534 6.7853 6.8371 6.8801 + 7.0680 7.1036 7.2425 7.2897 7.3842 8.5665 22.4627 22.5289 + 22.5854 22.6143 43.4062 43.7961 43.8759 + + Beta MOs + -- Occupied -- +-19.3749 -19.3245 -19.2401 -10.3194 -10.2713 -10.2695 -10.2583 -1.3025 + -1.1186 -0.9399 -0.8890 -0.8129 -0.7247 -0.6749 -0.6561 -0.5809 + -0.5759 -0.5590 -0.5315 -0.5290 -0.5040 -0.4869 -0.4447 -0.4327 + -0.4229 -0.4026 -0.3943 -0.3756 -0.3521 + -- Virtual -- + -0.0490 0.0888 0.1129 0.1403 0.1529 0.1577 0.1825 0.1993 + 0.2046 0.2089 0.2149 0.2174 0.2244 0.2543 0.2731 0.2829 + 0.2998 0.3192 0.3218 0.3392 0.3551 0.3818 0.3914 0.4129 + 0.4382 0.4447 0.4549 0.4605 0.4685 0.4909 0.5032 0.5064 + 0.5133 0.5237 0.5265 0.5347 0.5430 0.5475 0.5571 0.5613 + 0.5755 0.5900 0.6071 0.6285 0.6418 0.6499 0.6582 0.6706 + 0.6943 0.7201 0.7232 0.7390 0.7631 0.7929 0.8490 0.8812 + 0.8913 0.9067 0.9197 0.9260 0.9510 0.9716 0.9816 1.0534 + 1.0773 1.0890 1.1166 1.1616 1.2002 1.2161 1.2281 1.2530 + 1.2603 1.2777 1.2980 1.2999 1.3467 1.3828 1.4002 1.4793 + 1.5118 1.5480 1.5646 1.5770 1.6101 1.6378 1.6482 1.6573 + 1.6600 1.6753 1.6972 1.6981 1.7034 1.7266 1.7529 1.8072 + 1.8132 1.8503 1.8626 1.8838 1.9060 1.9281 1.9321 1.9643 + 1.9794 1.9935 2.0282 2.0422 2.0593 2.0741 2.1270 2.1553 + 2.1687 2.1824 2.1925 2.2093 2.2336 2.2793 2.3136 2.3240 + 2.3376 2.3872 2.3933 2.4005 2.4150 2.4367 2.4626 2.4915 + 2.5197 2.5300 2.5486 2.5748 2.5766 2.6160 2.6207 2.6408 + 2.6607 2.6762 2.6897 2.7084 2.7473 2.7608 2.7620 2.7708 + 2.7814 2.7955 2.7967 2.8193 2.8464 2.8806 2.8897 2.9093 + 2.9513 2.9621 3.0127 3.0204 3.0485 3.0908 3.1124 3.1549 + 3.1603 3.1829 3.2140 3.2380 3.2451 3.2621 3.3134 3.3277 + 3.3424 3.3531 3.3945 3.4036 3.4325 3.4574 3.4822 3.5347 + 3.5464 3.5763 3.5880 3.6091 3.6354 3.6793 3.6985 3.7748 + 3.7902 3.8254 3.8386 3.9231 3.9564 3.9808 3.9999 4.0381 + 4.0585 4.1169 4.1723 4.2212 4.2681 4.3249 4.3893 4.4100 + 4.4863 4.5419 4.6209 4.6384 4.6717 4.7106 4.7280 4.7516 + 4.7811 4.7945 4.8227 4.8327 4.9135 4.9705 4.9968 5.1323 + 5.2161 5.2256 5.3572 5.3881 5.4442 5.5675 5.6276 5.6568 + 5.8427 5.8807 6.0142 6.1131 6.2511 6.2704 6.2841 6.3982 + 6.4320 6.4467 6.4734 6.4817 6.5496 6.5546 6.7853 6.8520 + 6.8801 7.0680 7.1385 7.2425 7.2990 7.4002 8.5830 22.4630 + 22.5292 22.5854 22.6143 43.4199 43.8096 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.167769 0.257094 + 2 O -0.173330 0.725824 + 3 H 0.348114 -0.007607 + 4 H 0.110095 -0.008114 + 5 C -0.348142 0.028881 + 6 C -0.137160 0.000066 + 7 C -0.254335 -0.000278 + 8 C 0.021671 -0.000070 + 9 O -0.475909 0.000054 + 10 H 0.103479 -0.000681 + 11 H 0.113396 0.000304 + 12 H 0.071131 0.000867 + 13 H 0.103588 0.003560 + 14 H 0.109612 0.000086 + 15 H 0.088654 0.000009 + 16 H 0.085935 0.000003 + 17 H 0.094462 -0.000002 + 18 H 0.306509 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6069 Y -0.1150 Z 0.5127 + Tot 1.6907 + Quadrupole Moments (Debye-Ang) + XX -43.6085 XY 3.0419 YY -44.1434 + XZ -12.4544 YZ -2.3552 ZZ -42.3182 + Octopole Moments (Debye-Ang^2) + XXX -34.2185 XXY 0.1420 XYY 0.9030 + YYY -1.4535 XXZ 3.3550 XYZ 3.1759 + YYZ 1.8274 XZZ -7.9290 YZZ -2.3638 + ZZZ 6.2447 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1120.2235 XXXY 60.4510 XXYY -231.8212 + XYYY -3.2170 YYYY -319.9412 XXXZ -140.6993 + XXYZ -23.7799 XYYZ -7.6159 YYYZ -6.0125 + XXZZ -187.5750 XYZZ 4.4627 YYZZ -67.8878 + XZZZ -20.1666 YZZZ -11.9140 ZZZZ -122.4909 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0022780 0.0075950 0.0009799 0.0020932 -0.0032310 -0.0010181 + 2 0.0085898 0.0021206 -0.0003644 -0.0013360 -0.0042177 -0.0024524 + 3 -0.0068682 0.0091505 -0.0023219 0.0021671 0.0001994 0.0000506 + 7 8 9 10 11 12 + 1 0.0004716 -0.0001061 -0.0002119 -0.0026552 -0.0021504 0.0002322 + 2 0.0009625 -0.0000123 0.0003506 -0.0018271 -0.0011550 0.0001066 + 3 0.0007678 -0.0005635 0.0002058 -0.0023753 0.0000062 -0.0007189 + 13 14 15 16 17 18 + 1 0.0005200 -0.0004365 -0.0001397 -0.0000421 0.0002555 0.0001214 + 2 0.0005962 -0.0008314 -0.0002064 -0.0001749 0.0000644 -0.0002131 + 3 0.0004181 -0.0003823 -0.0001216 0.0002376 0.0002047 -0.0000560 + Max gradient component = 9.150E-03 + RMS gradient = 2.552E-03 + Gradient time: CPU 98.40 s wall 6.18 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.047586 + IRC --- Point 1 E = -384.602434 |G| = 0.014109 G.D1 = -0.014109 + IRC --- Point 2 E = -384.602802 |G| = 0.018755 G.D1 = -0.001191 + IRC --- Angle(G1/G2) = 86.36 Deg. Curvature = 0.2715 + IRC --- Minimum along SD direction = 0.051972 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.065125 + IRC --- chosen bisector length : B_len = 0.032562 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4588861481 -1.2349370861 0.4380145337 + 2 O -2.8884912537 -0.5597163287 -0.6148420459 + 3 H -3.0435402076 -0.9674451325 1.1660625301 + 4 H -1.7592486953 0.9169934004 -0.3199767986 + 5 C -0.9678763368 1.5959982611 -0.0141570872 + 6 C 0.2322382236 0.8054685047 0.4819762476 + 7 C 0.8296889870 -0.0983174233 -0.5919467176 + 8 C 2.0489909905 -0.8743465956 -0.1188322553 + 9 O 3.1192964411 -0.0438551531 0.2929188753 + 10 H -0.7368026444 2.1913751862 -0.8964032150 + 11 H -1.3843949936 2.2474656023 0.7545181260 + 12 H -0.0653524098 0.1791567906 1.3322804958 + 13 H 1.0029584395 1.4794938705 0.8559998348 + 14 H 0.0779976044 -0.8129153421 -0.9389699000 + 15 H 1.1041995254 0.5049706497 -1.4663678864 + 16 H 1.7912200256 -1.4749882589 0.7558603156 + 17 H 2.3787993971 -1.5669062130 -0.9034236351 + 18 H 3.4135283022 0.4650612797 -0.4640433741 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.41697657 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6024069223 9.81e-05 + 2 -384.6027371223 1.67e-05 + 3 -384.6027555145 9.90e-06 + 4 -384.6027593821 3.20e-06 + 5 -384.6027603974 1.79e-06 + 6 -384.6027606402 1.34e-06 + 7 -384.6027608141 3.13e-07 + 8 -384.6027608307 1.56e-07 + 9 -384.6027608324 6.42e-08 + 10 -384.6027608329 3.05e-08 + 11 -384.6027608331 2.21e-08 + 12 -384.6027608334 1.71e-08 + 13 -384.6027608337 1.16e-08 + 14 -384.6027608338 5.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 413.30s wall 26.00s + = 0.754035509 + SCF energy in the final basis set = -384.6027608338 + Total energy in the final basis set = -384.6027608338 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3811 -19.3465 -19.2401 -10.3193 -10.2711 -10.2695 -10.2591 -1.3177 + -1.1188 -0.9856 -0.8892 -0.8138 -0.7255 -0.6759 -0.6683 -0.6091 + -0.5852 -0.5809 -0.5531 -0.5294 -0.5087 -0.4908 -0.4482 -0.4358 + -0.4239 -0.4118 -0.4007 -0.3977 -0.3838 -0.3519 + -- Virtual -- + 0.0861 0.1128 0.1386 0.1527 0.1565 0.1695 0.1901 0.2045 + 0.2058 0.2105 0.2151 0.2233 0.2536 0.2684 0.2813 0.2990 + 0.3169 0.3217 0.3383 0.3520 0.3815 0.3901 0.4129 0.4374 + 0.4406 0.4521 0.4594 0.4678 0.4889 0.4981 0.5045 0.5098 + 0.5226 0.5264 0.5331 0.5398 0.5467 0.5562 0.5600 0.5746 + 0.5897 0.6059 0.6251 0.6364 0.6474 0.6574 0.6695 0.6936 + 0.7120 0.7223 0.7377 0.7617 0.7913 0.8482 0.8775 0.8896 + 0.9055 0.9176 0.9251 0.9484 0.9708 0.9809 1.0530 1.0769 + 1.0882 1.1149 1.1599 1.1984 1.2150 1.2258 1.2509 1.2549 + 1.2767 1.2952 1.2988 1.3259 1.3818 1.3877 1.4791 1.5001 + 1.5463 1.5519 1.5648 1.6058 1.6355 1.6478 1.6563 1.6571 + 1.6742 1.6955 1.6967 1.7011 1.7260 1.7524 1.8018 1.8128 + 1.8486 1.8594 1.8744 1.9024 1.9115 1.9319 1.9634 1.9786 + 1.9929 2.0270 2.0418 2.0553 2.0689 2.1187 2.1515 2.1591 + 2.1728 2.1738 2.1931 2.2285 2.2766 2.3100 2.3213 2.3370 + 2.3763 2.3925 2.3978 2.4140 2.4312 2.4614 2.4910 2.5185 + 2.5280 2.5478 2.5732 2.5750 2.5963 2.6125 2.6291 2.6591 + 2.6758 2.6862 2.7080 2.7401 2.7465 2.7599 2.7665 2.7781 + 2.7855 2.7953 2.8164 2.8460 2.8637 2.8747 2.9019 2.9224 + 2.9607 3.0034 3.0139 3.0393 3.0785 3.1094 3.1506 3.1577 + 3.1811 3.2072 3.2375 3.2435 3.2615 3.3129 3.3258 3.3414 + 3.3520 3.3944 3.4031 3.4313 3.4578 3.4825 3.5326 3.5461 + 3.5772 3.5861 3.6079 3.6344 3.6783 3.6979 3.7687 3.7839 + 3.8246 3.8381 3.9226 3.9564 3.9813 3.9989 4.0379 4.0582 + 4.1173 4.1718 4.2217 4.2652 4.2808 4.3886 4.4081 4.4909 + 4.5369 4.6187 4.6373 4.6698 4.6992 4.7087 4.7520 4.7810 + 4.7904 4.8107 4.8304 4.8721 4.9694 4.9818 5.1313 5.1727 + 5.1744 5.3571 5.3600 5.4442 5.5676 5.5801 5.5948 5.8435 + 5.8814 6.0147 6.0673 6.1580 6.2134 6.2298 6.3661 6.3983 + 6.4076 6.4268 6.4458 6.4876 6.5535 6.7852 6.8264 6.8803 + 7.0663 7.0689 7.2424 7.2476 7.3511 8.4893 22.4632 22.5301 + 22.5868 22.6128 43.3823 43.7927 43.8758 + + Beta MOs + -- Occupied -- +-19.3739 -19.3280 -19.2401 -10.3193 -10.2711 -10.2695 -10.2586 -1.2895 + -1.1188 -0.9417 -0.8888 -0.8130 -0.7247 -0.6749 -0.6525 -0.5809 + -0.5729 -0.5576 -0.5296 -0.5275 -0.5035 -0.4862 -0.4448 -0.4327 + -0.4227 -0.4024 -0.3945 -0.3793 -0.3520 + -- Virtual -- + -0.0536 0.0884 0.1129 0.1400 0.1530 0.1576 0.1792 0.1950 + 0.2049 0.2075 0.2121 0.2153 0.2237 0.2540 0.2717 0.2823 + 0.2997 0.3184 0.3218 0.3393 0.3543 0.3821 0.3912 0.4133 + 0.4378 0.4450 0.4548 0.4605 0.4685 0.4909 0.5027 0.5062 + 0.5126 0.5234 0.5274 0.5343 0.5427 0.5478 0.5571 0.5616 + 0.5755 0.5907 0.6071 0.6284 0.6414 0.6499 0.6585 0.6703 + 0.6944 0.7194 0.7229 0.7385 0.7627 0.7931 0.8491 0.8810 + 0.8917 0.9067 0.9198 0.9261 0.9507 0.9713 0.9817 1.0536 + 1.0773 1.0892 1.1167 1.1615 1.2003 1.2161 1.2274 1.2525 + 1.2568 1.2775 1.2975 1.2998 1.3426 1.3825 1.3974 1.4793 + 1.5132 1.5483 1.5645 1.5746 1.6090 1.6366 1.6486 1.6573 + 1.6596 1.6755 1.6977 1.6978 1.7038 1.7270 1.7529 1.8067 + 1.8132 1.8501 1.8614 1.8778 1.9052 1.9181 1.9321 1.9645 + 1.9793 1.9932 2.0275 2.0426 2.0584 2.0722 2.1260 2.1546 + 2.1686 2.1790 2.1853 2.2034 2.2339 2.2791 2.3130 2.3232 + 2.3377 2.3810 2.3932 2.3992 2.4145 2.4359 2.4624 2.4916 + 2.5201 2.5298 2.5483 2.5743 2.5765 2.6152 2.6204 2.6398 + 2.6609 2.6769 2.6881 2.7086 2.7473 2.7499 2.7629 2.7673 + 2.7808 2.7935 2.7957 2.8184 2.8471 2.8762 2.8813 2.9050 + 2.9420 2.9618 3.0121 3.0181 3.0448 3.0919 3.1115 3.1542 + 3.1593 3.1818 3.2128 3.2383 3.2444 3.2617 3.3132 3.3268 + 3.3418 3.3524 3.3947 3.4034 3.4316 3.4580 3.4828 3.5334 + 3.5466 3.5775 3.5865 3.6082 3.6348 3.6787 3.6986 3.7731 + 3.7868 3.8249 3.8385 3.9232 3.9567 3.9815 3.9991 4.0381 + 4.0586 4.1175 4.1723 4.2219 4.2662 4.2951 4.3889 4.4085 + 4.4914 4.5377 4.6190 4.6377 4.6700 4.7092 4.7275 4.7521 + 4.7816 4.8114 4.8221 4.8320 4.9057 4.9697 4.9924 5.1319 + 5.2226 5.2247 5.3571 5.3843 5.4442 5.5677 5.6031 5.6204 + 5.8435 5.8814 6.0147 6.0877 6.2026 6.2307 6.2822 6.3984 + 6.4160 6.4394 6.4656 6.4677 6.5416 6.5538 6.7852 6.8416 + 6.8803 7.0678 7.1030 7.2427 7.2584 7.3658 8.5051 22.4636 + 22.5304 22.5868 22.6129 43.3961 43.8062 43.8760 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.178314 0.245829 + 2 O -0.166685 0.734476 + 3 H 0.350042 -0.007230 + 4 H 0.109581 -0.008790 + 5 C -0.348114 0.031540 + 6 C -0.136379 0.000220 + 7 C -0.254496 -0.000312 + 8 C 0.021557 -0.000075 + 9 O -0.475940 0.000059 + 10 H 0.104334 -0.000675 + 11 H 0.113859 0.000285 + 12 H 0.070961 0.000794 + 13 H 0.104004 0.003767 + 14 H 0.110328 0.000100 + 15 H 0.088270 0.000006 + 16 H 0.086266 0.000005 + 17 H 0.094144 -0.000002 + 18 H 0.306583 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.6069 Y -0.0766 Z 0.4863 + Tot 1.6807 + Quadrupole Moments (Debye-Ang) + XX -43.5727 XY 2.9674 YY -44.1858 + XZ -12.3635 YZ -2.3411 ZZ -42.2981 + Octopole Moments (Debye-Ang^2) + XXX -34.3208 XXY 0.3465 XYY 1.0637 + YYY -1.3020 XXZ 3.1493 XYZ 3.1280 + YYZ 1.8184 XZZ -8.0352 YZZ -2.3659 + ZZZ 6.2666 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.3934 XXXY 60.0830 XXYY -232.3760 + XYYY -3.5103 YYYY -320.5781 XXXZ -140.1282 + XXYZ -23.6160 XYYZ -7.5912 YYYZ -5.8634 + XXZZ -187.2679 XYZZ 4.5309 YYZZ -67.9997 + XZZZ -20.2913 YZZZ -11.7832 ZZZZ -122.9728 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0053315 0.0014670 -0.0005846 -0.0011411 0.0011073 0.0004981 + 2 -0.0015082 0.0114799 0.0002926 -0.0039969 0.0009220 0.0013132 + 3 0.0059969 -0.0058918 -0.0001765 0.0009600 0.0001327 0.0000523 + 7 8 9 10 11 12 + 1 -0.0005979 0.0000762 -0.0002861 -0.0033555 -0.0019585 -0.0001150 + 2 -0.0012521 0.0000310 0.0001901 -0.0034899 -0.0020069 -0.0011541 + 3 -0.0007020 0.0005209 0.0000393 -0.0003846 -0.0005953 0.0005678 + 13 14 15 16 17 18 + 1 -0.0012639 0.0005604 -0.0001942 0.0000401 0.0002566 0.0001596 + 2 -0.0007299 0.0000293 -0.0000108 0.0000739 0.0000048 -0.0001881 + 3 -0.0002758 -0.0000402 0.0000702 -0.0002097 -0.0000405 -0.0000236 + Max gradient component = 1.148E-02 + RMS gradient = 2.346E-03 + Gradient time: CPU 98.49 s wall 6.19 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.602802 G.B = -0.012834 + IRC --- bisector search: b = 0.032562 E = -384.602761 G.B = 0.014795 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.483230635741288E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4619113791 -1.2319759969 0.4342690162 + 2 O -2.8871889255 -0.5637874411 -0.6102462281 + 3 H -3.0427416410 -0.9678174276 1.1652069785 + 4 H -1.7581284922 0.9183739518 -0.3197495958 + 5 C -0.9693813460 1.5943455537 -0.0141884437 + 6 C 0.2318182684 0.8041132779 0.4819780522 + 7 C 0.8300064373 -0.0975279299 -0.5913719673 + 8 C 2.0488897889 -0.8743187372 -0.1191921874 + 9 O 3.1193857829 -0.0438330618 0.2929740956 + 10 H -0.7361069210 2.1923732190 -0.8969241865 + 11 H -1.3841531816 2.2480301958 0.7547857457 + 12 H -0.0652220274 0.1797039828 1.3318097148 + 13 H 1.0036573445 1.4799921895 0.8562437560 + 14 H 0.0776680879 -0.8131378479 -0.9390484733 + 15 H 1.1042582470 0.5049341157 -1.4664685040 + 16 H 1.7911936629 -1.4750742704 0.7560182403 + 17 H 2.3787848416 -1.5669188649 -0.9033764572 + 18 H 3.4134966994 0.4650811036 -0.4640515123 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.67154758 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000116 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6424 shell pairs + There are 34848 function pairs ( 43872 Cartesian) + Smallest overlap matrix eigenvalue = 1.89E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6027911966 5.26e-05 + 2 -384.6028878336 9.01e-06 + 3 -384.6028932569 5.29e-06 + 4 -384.6028943766 1.68e-06 + 5 -384.6028946809 8.32e-07 + 6 -384.6028947444 7.33e-07 + 7 -384.6028947898 1.61e-07 + 8 -384.6028947941 8.03e-08 + 9 -384.6028947945 3.37e-08 + 10 -384.6028947947 1.58e-08 + 11 -384.6028947947 1.16e-08 + 12 -384.6028947948 8.96e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 354.19s wall 22.00s + = 0.753984150 + SCF energy in the final basis set = -384.6028947948 + Total energy in the final basis set = -384.6028947948 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3818 -19.3444 -19.2401 -10.3193 -10.2712 -10.2695 -10.2589 -1.3247 + -1.1187 -0.9841 -0.8893 -0.8137 -0.7255 -0.6761 -0.6705 -0.6119 + -0.5874 -0.5809 -0.5533 -0.5294 -0.5086 -0.4908 -0.4481 -0.4355 + -0.4238 -0.4109 -0.3988 -0.3974 -0.3827 -0.3519 + -- Virtual -- + 0.0865 0.1128 0.1391 0.1526 0.1570 0.1745 0.1919 0.2045 + 0.2064 0.2107 0.2150 0.2233 0.2538 0.2692 0.2815 0.2990 + 0.3172 0.3217 0.3382 0.3523 0.3814 0.3902 0.4128 0.4376 + 0.4404 0.4523 0.4595 0.4678 0.4891 0.4986 0.5044 0.5097 + 0.5227 0.5260 0.5331 0.5399 0.5466 0.5562 0.5598 0.5745 + 0.5894 0.6060 0.6253 0.6366 0.6474 0.6573 0.6696 0.6935 + 0.7125 0.7225 0.7379 0.7618 0.7912 0.8482 0.8776 0.8894 + 0.9056 0.9177 0.9250 0.9486 0.9709 0.9808 1.0529 1.0769 + 1.0881 1.1148 1.1599 1.1984 1.2150 1.2262 1.2510 1.2569 + 1.2769 1.2956 1.2989 1.3284 1.3821 1.3885 1.4791 1.4996 + 1.5465 1.5531 1.5649 1.6064 1.6363 1.6475 1.6562 1.6573 + 1.6741 1.6950 1.6970 1.7010 1.7259 1.7524 1.8020 1.8128 + 1.8489 1.8603 1.8772 1.9040 1.9160 1.9319 1.9633 1.9787 + 1.9931 2.0274 2.0416 2.0559 2.0699 2.1195 2.1522 2.1634 + 2.1741 2.1759 2.1937 2.2282 2.2768 2.3105 2.3216 2.3369 + 2.3798 2.3924 2.3984 2.4143 2.4317 2.4616 2.4909 2.5183 + 2.5281 2.5480 2.5735 2.5752 2.5965 2.6132 2.6292 2.6590 + 2.6754 2.6872 2.7079 2.7462 2.7482 2.7597 2.7670 2.7786 + 2.7867 2.7958 2.8166 2.8455 2.8676 2.8793 2.9026 2.9267 + 2.9610 3.0047 3.0148 3.0404 3.0783 3.1099 3.1511 3.1580 + 3.1816 3.2078 3.2374 3.2438 3.2617 3.3129 3.3263 3.3417 + 3.3524 3.3943 3.4032 3.4318 3.4575 3.4822 3.5334 3.5460 + 3.5766 3.5870 3.6084 3.6347 3.6786 3.6979 3.7703 3.7847 + 3.8249 3.8382 3.9225 3.9563 3.9809 3.9994 4.0379 4.0581 + 4.1170 4.1719 4.2213 4.2668 4.2971 4.3889 4.4088 4.4883 + 4.5392 4.6198 4.6376 4.6707 4.6992 4.7095 4.7517 4.7795 + 4.7823 4.8104 4.8309 4.8762 4.9698 4.9839 5.1316 5.1712 + 5.1742 5.3571 5.3614 5.4442 5.5675 5.5932 5.6141 5.8431 + 5.8810 6.0144 6.0810 6.1843 6.2250 6.2406 6.3757 6.3983 + 6.4113 6.4296 6.4513 6.4957 6.5534 6.7853 6.8321 6.8802 + 7.0679 7.0869 7.2426 7.2707 7.3689 8.5320 22.4629 22.5294 + 22.5861 22.6136 43.3951 43.7949 43.8759 + + Beta MOs + -- Occupied -- +-19.3745 -19.3261 -19.2401 -10.3193 -10.2712 -10.2695 -10.2584 -1.2965 + -1.1187 -0.9407 -0.8889 -0.8129 -0.7247 -0.6749 -0.6545 -0.5809 + -0.5745 -0.5583 -0.5303 -0.5286 -0.5038 -0.4866 -0.4447 -0.4327 + -0.4228 -0.4025 -0.3944 -0.3773 -0.3520 + -- Virtual -- + -0.0511 0.0886 0.1129 0.1402 0.1529 0.1577 0.1814 0.1977 + 0.2048 0.2085 0.2141 0.2152 0.2239 0.2542 0.2724 0.2826 + 0.2997 0.3188 0.3218 0.3392 0.3547 0.3820 0.3913 0.4131 + 0.4380 0.4448 0.4548 0.4605 0.4685 0.4909 0.5030 0.5063 + 0.5129 0.5236 0.5269 0.5345 0.5429 0.5476 0.5571 0.5614 + 0.5755 0.5903 0.6071 0.6284 0.6416 0.6499 0.6583 0.6705 + 0.6943 0.7198 0.7230 0.7387 0.7629 0.7930 0.8490 0.8811 + 0.8915 0.9067 0.9198 0.9260 0.9509 0.9714 0.9817 1.0535 + 1.0773 1.0891 1.1167 1.1615 1.2002 1.2161 1.2278 1.2528 + 1.2586 1.2776 1.2977 1.2998 1.3448 1.3827 1.3988 1.4793 + 1.5124 1.5481 1.5646 1.5759 1.6096 1.6372 1.6484 1.6573 + 1.6598 1.6754 1.6975 1.6979 1.7036 1.7268 1.7529 1.8070 + 1.8132 1.8502 1.8621 1.8811 1.9057 1.9236 1.9321 1.9644 + 1.9794 1.9933 2.0279 2.0424 2.0589 2.0732 2.1266 2.1550 + 2.1688 2.1808 2.1897 2.2061 2.2338 2.2792 2.3133 2.3236 + 2.3376 2.3845 2.3933 2.3998 2.4147 2.4364 2.4625 2.4915 + 2.5199 2.5299 2.5484 2.5746 2.5766 2.6156 2.6206 2.6404 + 2.6608 2.6765 2.6889 2.7085 2.7473 2.7570 2.7622 2.7685 + 2.7810 2.7946 2.7963 2.8188 2.8467 2.8798 2.8852 2.9068 + 2.9469 2.9620 3.0125 3.0193 3.0468 3.0913 3.1120 3.1546 + 3.1598 3.1824 3.2135 3.2382 3.2448 3.2619 3.3133 3.3273 + 3.3421 3.3528 3.3946 3.4035 3.4321 3.4577 3.4825 3.5341 + 3.5465 3.5769 3.5873 3.6087 3.6351 3.6790 3.6985 3.7742 + 3.7885 3.8252 3.8386 3.9232 3.9565 3.9812 3.9996 4.0381 + 4.0586 4.1172 4.1723 4.2216 4.2673 4.3117 4.3891 4.4093 + 4.4887 4.5399 4.6200 4.6380 4.6709 4.7099 4.7275 4.7519 + 4.7813 4.8021 4.8223 4.8323 4.9101 4.9702 4.9939 5.1321 + 5.2192 5.2252 5.3572 5.3863 5.4442 5.5676 5.6164 5.6400 + 5.8431 5.8810 6.0144 6.1021 6.2292 6.2524 6.2827 6.3983 + 6.4251 6.4434 6.4695 6.4756 6.5461 6.5540 6.7853 6.8472 + 6.8802 7.0679 7.1220 7.2426 7.2808 7.3843 8.5481 22.4633 + 22.5297 22.5861 22.6136 43.4089 43.8084 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.172592 0.252027 + 2 O -0.170299 0.729727 + 3 H 0.349032 -0.007435 + 4 H 0.109859 -0.008418 + 5 C -0.348131 0.030063 + 6 C -0.136798 0.000140 + 7 C -0.254405 -0.000295 + 8 C 0.021621 -0.000072 + 9 O -0.475924 0.000057 + 10 H 0.103862 -0.000679 + 11 H 0.113600 0.000295 + 12 H 0.071045 0.000831 + 13 H 0.103775 0.003652 + 14 H 0.109935 0.000092 + 15 H 0.088478 0.000008 + 16 H 0.086084 0.000004 + 17 H 0.094316 -0.000002 + 18 H 0.306542 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.6072 Y -0.0978 Z 0.5009 + Tot 1.6863 + Quadrupole Moments (Debye-Ang) + XX -43.5916 XY 3.0086 YY -44.1630 + XZ -12.4138 YZ -2.3491 ZZ -42.3088 + Octopole Moments (Debye-Ang^2) + XXX -34.2670 XXY 0.2338 XYY 0.9760 + YYY -1.3855 XXZ 3.2640 XYZ 3.1551 + YYZ 1.8237 XZZ -7.9787 YZZ -2.3652 + ZZZ 6.2555 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1119.8438 XXXY 60.2868 XXYY -232.0733 + XYYY -3.3493 YYYY -320.2324 XXXZ -140.4481 + XXYZ -23.7084 XYYZ -7.6058 YYYZ -5.9458 + XXZZ -187.4307 XYZZ 4.4951 YYZZ -67.9384 + XZZZ -20.2259 YZZZ -11.8557 ZZZZ -122.7080 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0012870 0.0047064 0.0002684 0.0005964 -0.0012303 -0.0003333 + 2 0.0038347 0.0065442 -0.0000671 -0.0025670 -0.0018602 -0.0007394 + 3 -0.0007554 0.0020337 -0.0013319 0.0016075 0.0001869 0.0000463 + 7 8 9 10 11 12 + 1 -0.0000121 -0.0000230 -0.0002458 -0.0029753 -0.0020645 0.0000733 + 2 -0.0000451 0.0000075 0.0002777 -0.0025827 -0.0015446 -0.0004690 + 3 0.0000974 -0.0000697 0.0001300 -0.0014760 -0.0002684 -0.0001296 + 13 14 15 16 17 18 + 1 -0.0002878 0.0000151 -0.0001646 -0.0000048 0.0002560 0.0001389 + 2 -0.0000041 -0.0004412 -0.0001174 -0.0000618 0.0000372 -0.0002018 + 3 0.0001046 -0.0002270 -0.0000340 0.0000341 0.0000929 -0.0000413 + Max gradient component = 6.544E-03 + RMS gradient = 1.542E-03 + Gradient time: CPU 98.32 s wall 6.18 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 10 E= -384.602895 |G|= 0.011334 S_lin= 1.0699 S_tot= 1.1950 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4709252426 -1.2588329284 0.4395593543 + 2 O -2.9201503715 -0.6096202842 -0.6244891546 + 3 H -3.0446216697 -0.9673473879 1.1745353407 + 4 H -1.7623054367 0.9363525490 -0.3310077907 + 5 C -0.9607649970 1.6073738365 -0.0154973121 + 6 C 0.2341528216 0.8092915322 0.4816540856 + 7 C 0.8300914043 -0.0972123655 -0.5920537921 + 8 C 2.0490511969 -0.8743715813 -0.1187041177 + 9 O 3.1211070622 -0.0457779134 0.2920638873 + 10 H -0.7152691237 2.2104612958 -0.8865871387 + 11 H -1.3696942001 2.2588479050 0.7566655095 + 12 H -0.0657356366 0.1829887763 1.3327174692 + 13 H 1.0056727369 1.4800207329 0.8555110212 + 14 H 0.0775620195 -0.8100476552 -0.9374585026 + 15 H 1.1054113017 0.5057565691 -1.4662302395 + 16 H 1.7912274068 -1.4746417250 0.7557793348 + 17 H 2.3769919306 -1.5671795700 -0.9040274300 + 18 H 3.4125240448 0.4664942261 -0.4637624807 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.32344200 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6414 shell pairs + There are 34754 function pairs ( 43735 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6032871248 1.21e-04 + 2 -384.6040391107 2.64e-05 + 3 -384.6041078790 1.48e-05 + 4 -384.6041185340 7.56e-06 + 5 -384.6041225613 5.00e-06 + 6 -384.6041242251 1.81e-06 + 7 -384.6041255064 1.20e-06 + 8 -384.6041262703 9.52e-07 + 9 -384.6041269255 7.54e-07 + 10 -384.6041275321 4.05e-07 + 11 -384.6041277045 1.98e-07 + 12 -384.6041277189 6.05e-08 + 13 -384.6041277198 2.24e-08 + 14 -384.6041277199 7.90e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.66s wall 28.00s + = 0.754054055 + SCF energy in the final basis set = -384.6041277199 + Total energy in the final basis set = -384.6041277199 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3823 -19.3467 -19.2403 -10.3194 -10.2713 -10.2698 -10.2603 -1.3157 + -1.1189 -0.9847 -0.8893 -0.8139 -0.7255 -0.6758 -0.6673 -0.6072 + -0.5846 -0.5809 -0.5539 -0.5295 -0.5093 -0.4912 -0.4486 -0.4359 + -0.4238 -0.4116 -0.4007 -0.3980 -0.3866 -0.3520 + -- Virtual -- + 0.0847 0.1126 0.1382 0.1522 0.1562 0.1684 0.1895 0.2039 + 0.2054 0.2101 0.2151 0.2233 0.2527 0.2644 0.2804 0.2982 + 0.3153 0.3217 0.3370 0.3501 0.3806 0.3892 0.4126 0.4368 + 0.4393 0.4518 0.4590 0.4674 0.4882 0.4975 0.5043 0.5097 + 0.5217 0.5259 0.5324 0.5384 0.5466 0.5559 0.5595 0.5738 + 0.5880 0.6059 0.6255 0.6351 0.6455 0.6553 0.6690 0.6927 + 0.7079 0.7211 0.7362 0.7586 0.7884 0.8482 0.8712 0.8886 + 0.9032 0.9163 0.9248 0.9452 0.9706 0.9800 1.0524 1.0771 + 1.0867 1.1169 1.1568 1.1972 1.2140 1.2236 1.2494 1.2542 + 1.2758 1.2938 1.2989 1.3250 1.3807 1.3840 1.4782 1.4908 + 1.5469 1.5554 1.5638 1.6028 1.6344 1.6476 1.6527 1.6561 + 1.6735 1.6917 1.6963 1.7009 1.7246 1.7518 1.8006 1.8121 + 1.8475 1.8580 1.8713 1.8998 1.9099 1.9308 1.9609 1.9774 + 1.9910 2.0261 2.0399 2.0549 2.0679 2.1152 2.1475 2.1527 + 2.1708 2.1726 2.1877 2.2238 2.2751 2.3066 2.3205 2.3360 + 2.3741 2.3921 2.3958 2.4144 2.4318 2.4570 2.4871 2.5151 + 2.5274 2.5456 2.5719 2.5742 2.5860 2.6040 2.6282 2.6574 + 2.6750 2.6858 2.7072 2.7324 2.7469 2.7580 2.7664 2.7772 + 2.7830 2.7933 2.8161 2.8441 2.8558 2.8768 2.8997 2.9102 + 2.9602 3.0024 3.0151 3.0317 3.0733 3.1105 3.1503 3.1583 + 3.1809 3.2014 3.2366 3.2410 3.2615 3.3118 3.3231 3.3409 + 3.3511 3.3931 3.4029 3.4311 3.4575 3.4799 3.5343 3.5450 + 3.5741 3.5853 3.6069 3.6335 3.6761 3.6946 3.7619 3.7800 + 3.8235 3.8371 3.9208 3.9566 3.9813 3.9990 4.0364 4.0577 + 4.1171 4.1699 4.2211 4.2645 4.2759 4.3892 4.4074 4.4890 + 4.5349 4.6161 4.6358 4.6690 4.6965 4.7105 4.7514 4.7802 + 4.7923 4.8094 4.8290 4.8683 4.9688 4.9793 5.1297 5.1688 + 5.1729 5.3548 5.3568 5.4438 5.5674 5.5742 5.5899 5.8436 + 5.8812 6.0147 6.0473 6.1520 6.2070 6.2228 6.3614 6.3893 + 6.3988 6.4236 6.4421 6.4744 6.5531 6.7850 6.8225 6.8798 + 7.0619 7.0680 7.2374 7.2432 7.3443 8.4791 22.4594 22.5267 + 22.5862 22.6119 43.3621 43.7874 43.8754 + + Beta MOs + -- Occupied -- +-19.3750 -19.3283 -19.2403 -10.3194 -10.2713 -10.2698 -10.2600 -1.2874 + -1.1189 -0.9405 -0.8890 -0.8133 -0.7249 -0.6751 -0.6515 -0.5809 + -0.5717 -0.5578 -0.5297 -0.5261 -0.5039 -0.4871 -0.4458 -0.4334 + -0.4227 -0.4028 -0.3950 -0.3793 -0.3521 + -- Virtual -- + -0.0540 0.0870 0.1127 0.1396 0.1526 0.1575 0.1785 0.1941 + 0.2043 0.2069 0.2116 0.2152 0.2236 0.2533 0.2680 0.2811 + 0.2989 0.3167 0.3217 0.3380 0.3518 0.3812 0.3902 0.4129 + 0.4372 0.4438 0.4539 0.4602 0.4681 0.4905 0.5019 0.5058 + 0.5122 0.5226 0.5270 0.5335 0.5411 0.5476 0.5568 0.5610 + 0.5746 0.5889 0.6071 0.6289 0.6402 0.6480 0.6564 0.6698 + 0.6935 0.7151 0.7216 0.7371 0.7597 0.7903 0.8491 0.8762 + 0.8902 0.9039 0.9182 0.9257 0.9472 0.9710 0.9808 1.0531 + 1.0775 1.0876 1.1186 1.1584 1.1989 1.2150 1.2253 1.2507 + 1.2562 1.2766 1.2962 1.2999 1.3407 1.3822 1.3936 1.4785 + 1.5046 1.5480 1.5641 1.5792 1.6057 1.6356 1.6482 1.6556 + 1.6566 1.6745 1.6936 1.6972 1.7032 1.7255 1.7522 1.8060 + 1.8124 1.8489 1.8602 1.8743 1.9030 1.9161 1.9310 1.9621 + 1.9781 1.9911 2.0265 2.0408 2.0573 2.0710 2.1243 2.1540 + 2.1610 2.1763 2.1791 2.2007 2.2289 2.2769 2.3101 2.3222 + 2.3364 2.3791 2.3927 2.3971 2.4147 2.4347 2.4582 2.4876 + 2.5162 2.5297 2.5459 2.5732 2.5759 2.6084 2.6141 2.6352 + 2.6591 2.6761 2.6876 2.7077 2.7424 2.7476 2.7609 2.7672 + 2.7792 2.7915 2.7938 2.8180 2.8452 2.8708 2.8838 2.9033 + 2.9280 2.9614 3.0106 3.0227 3.0350 3.0866 3.1125 3.1545 + 3.1597 3.1815 3.2051 3.2370 3.2419 3.2617 3.3121 3.3238 + 3.3412 3.3514 3.3932 3.4032 3.4314 3.4577 3.4803 3.5349 + 3.5454 3.5743 3.5856 3.6071 3.6339 3.6766 3.6951 3.7674 + 3.7818 3.8238 3.8374 3.9213 3.9568 3.9815 3.9992 4.0365 + 4.0581 4.1172 4.1703 4.2213 4.2657 4.2902 4.3895 4.4078 + 4.4894 4.5354 4.6164 4.6361 4.6695 4.7070 4.7282 4.7516 + 4.7807 4.8136 4.8211 4.8303 4.9021 4.9692 4.9900 5.1302 + 5.2178 5.2246 5.3567 5.3792 5.4438 5.5675 5.5974 5.6157 + 5.8436 5.8812 6.0147 6.0683 6.1967 6.2229 6.2769 6.3984 + 6.4115 6.4296 6.4625 6.4651 6.5206 6.5531 6.7850 6.8380 + 6.8798 7.0676 7.0982 7.2425 7.2491 7.3589 8.4949 22.4597 + 22.5270 22.5863 22.6120 43.3762 43.8007 43.8756 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.177631 0.248718 + 2 O -0.166189 0.738252 + 3 H 0.350771 -0.007517 + 4 H 0.106830 -0.007550 + 5 C -0.347760 0.024343 + 6 C -0.136587 0.000227 + 7 C -0.254699 -0.000384 + 8 C 0.022026 -0.000047 + 9 O -0.475909 0.000047 + 10 H 0.104691 -0.000560 + 11 H 0.113874 0.000342 + 12 H 0.070720 0.000850 + 13 H 0.103946 0.003115 + 14 H 0.110784 0.000147 + 15 H 0.088212 0.000011 + 16 H 0.086332 0.000001 + 17 H 0.094027 -0.000002 + 18 H 0.306563 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5701 Y -0.0125 Z 0.5151 + Tot 1.6525 + Quadrupole Moments (Debye-Ang) + XX -43.8006 XY 2.8507 YY -44.2254 + XZ -12.4308 YZ -2.3634 ZZ -42.2980 + Octopole Moments (Debye-Ang^2) + XXX -33.2787 XXY 1.1619 XYY 1.5282 + YYY -0.2143 XXZ 3.4703 XYZ 3.1893 + YYZ 1.8895 XZZ -7.8855 YZZ -2.0795 + ZZZ 6.5302 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1130.8214 XXXY 55.0048 XXYY -235.3631 + XYYY -7.5504 YYYY -326.2060 XXXZ -141.2566 + XXYZ -23.9732 XYYZ -7.8373 YYYZ -6.1138 + XXZZ -188.5358 XYZZ 3.2329 YYZZ -69.1488 + XZZZ -21.1366 YZZZ -12.1668 ZZZZ -123.3574 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0091119 -0.0008447 -0.0035772 -0.0030970 0.0032690 0.0012859 + 2 -0.0048628 0.0112490 0.0018350 -0.0049060 0.0033458 0.0030688 + 3 0.0047295 -0.0085143 0.0035744 0.0000768 0.0000501 0.0000629 + 7 8 9 10 11 12 + 1 -0.0009851 0.0001544 -0.0001872 -0.0029789 -0.0013160 -0.0001870 + 2 -0.0020301 -0.0000103 0.0000831 -0.0035803 -0.0018692 -0.0016080 + 3 -0.0014376 0.0009448 0.0000126 0.0008216 -0.0007747 0.0011825 + 13 14 15 16 17 18 + 1 -0.0019801 0.0010311 -0.0002062 0.0001004 0.0002344 0.0001723 + 2 -0.0012752 0.0004916 0.0000150 0.0001772 0.0000068 -0.0001306 + 3 -0.0006294 0.0001971 0.0002335 -0.0003868 -0.0001280 -0.0000150 + Max gradient component = 1.125E-02 + RMS gradient = 2.958E-03 + Gradient time: CPU 97.29 s wall 6.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.602895 |G| = 0.011334 G.D1 = -0.011334 + IRC --- Point 2 E = -384.604128 |G| = 0.021734 G.D1 = -0.005078 + IRC --- Angle(G1/G2) = 76.49 Deg. Curvature = 0.0417 + IRC --- Minimum along SD direction = 0.271752 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.185706 + IRC --- chosen bisector length : B_len = 0.092853 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4830573374 -1.2365246381 0.4282777377 + 2 O -2.9021271146 -0.6072453201 -0.6018199398 + 3 H -3.0371493848 -0.9709333070 1.1633440548 + 4 H -1.7545616407 0.9363220504 -0.3255189739 + 5 C -0.9710426345 1.5947499250 -0.0149343123 + 6 C 0.2306374122 0.8010985568 0.4817011748 + 7 C 0.8318477348 -0.0936630497 -0.5890877065 + 8 C 2.0486884790 -0.8743264178 -0.1206733871 + 9 O 3.1205883394 -0.0449571885 0.2924960022 + 10 H -0.7202482892 2.2079551318 -0.8932560032 + 11 H -1.3745205459 2.2568523289 0.7571402963 + 12 H -0.0651373470 0.1842826612 1.3301042355 + 13 H 1.0082807924 1.4823350260 0.8570266300 + 14 H 0.0757322493 -0.8124904784 -0.9386133478 + 15 H 1.1052112346 0.5053179549 -1.4667758376 + 16 H 1.7910271645 -1.4751816097 0.7566051728 + 17 H 2.3774604170 -1.5670616817 -0.9034681221 + 18 H 3.4126957182 0.4660260680 -0.4638796301 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 315.83046692 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6418 shell pairs + There are 34780 function pairs ( 43771 Cartesian) + Smallest overlap matrix eigenvalue = 1.90E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6004683368 2.34e-04 + 2 -384.6023228892 4.59e-05 + 3 -384.6024116519 3.78e-05 + 4 -384.6024476450 1.10e-05 + 5 -384.6024531609 7.48e-06 + 6 -384.6024556680 1.97e-06 + 7 -384.6024563638 8.45e-07 + 8 -384.6024564963 3.56e-07 + 9 -384.6024565207 2.54e-07 + 10 -384.6024565428 1.96e-07 + 11 -384.6024565693 1.49e-07 + 12 -384.6024565945 6.33e-08 + 13 -384.6024565985 2.19e-08 + 14 -384.6024565987 8.65e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 435.24s wall 27.00s + = 0.753837810 + SCF energy in the final basis set = -384.6024565987 + Total energy in the final basis set = -384.6024565987 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3388 -19.2401 -10.3196 -10.2717 -10.2698 -10.2593 -1.3464 + -1.1186 -0.9822 -0.8898 -0.8136 -0.7258 -0.6794 -0.6746 -0.6200 + -0.5938 -0.5810 -0.5541 -0.5297 -0.5087 -0.4912 -0.4482 -0.4350 + -0.4237 -0.4084 -0.3975 -0.3922 -0.3806 -0.3522 + -- Virtual -- + 0.0887 0.1126 0.1393 0.1526 0.1573 0.1820 0.1983 0.2035 + 0.2080 0.2144 0.2171 0.2242 0.2541 0.2702 0.2816 0.2988 + 0.3178 0.3217 0.3373 0.3520 0.3801 0.3901 0.4124 0.4381 + 0.4411 0.4533 0.4607 0.4677 0.4893 0.5000 0.5045 0.5098 + 0.5230 0.5245 0.5330 0.5408 0.5458 0.5560 0.5592 0.5737 + 0.5874 0.6058 0.6261 0.6361 0.6463 0.6554 0.6702 0.6928 + 0.7111 0.7221 0.7379 0.7606 0.7890 0.8477 0.8746 0.8877 + 0.9038 0.9170 0.9240 0.9473 0.9713 0.9800 1.0521 1.0771 + 1.0867 1.1157 1.1581 1.1977 1.2142 1.2255 1.2510 1.2645 + 1.2768 1.2963 1.2997 1.3351 1.3827 1.3898 1.4786 1.4921 + 1.5467 1.5606 1.5655 1.6067 1.6385 1.6456 1.6530 1.6573 + 1.6717 1.6899 1.6970 1.7002 1.7244 1.7519 1.8019 1.8120 + 1.8486 1.8625 1.8863 1.9051 1.9299 1.9316 1.9611 1.9782 + 1.9923 2.0280 2.0396 2.0562 2.0727 2.1207 2.1538 2.1620 + 2.1775 2.1851 2.2019 2.2242 2.2760 2.3097 2.3216 2.3359 + 2.3888 2.3927 2.4009 2.4159 2.4332 2.4600 2.4883 2.5159 + 2.5278 2.5475 2.5742 2.5748 2.5911 2.6205 2.6276 2.6570 + 2.6733 2.6918 2.7075 2.7470 2.7562 2.7633 2.7735 2.7820 + 2.7909 2.7968 2.8179 2.8425 2.8714 2.8942 2.9053 2.9416 + 2.9613 3.0061 3.0218 3.0379 3.0753 3.1120 3.1526 3.1590 + 3.1838 3.2056 3.2355 3.2430 3.2627 3.3129 3.3265 3.3428 + 3.3535 3.3930 3.4034 3.4338 3.4560 3.4791 3.5367 3.5448 + 3.5715 3.5904 3.6098 3.6351 3.6782 3.6967 3.7739 3.7966 + 3.8255 3.8376 3.9213 3.9558 3.9792 4.0014 4.0372 4.0577 + 4.1155 4.1707 4.2197 4.2703 4.3391 4.3890 4.4109 4.4747 + 4.5488 4.6213 4.6392 4.6738 4.6986 4.7156 4.7490 4.7572 + 4.7806 4.8110 4.8325 4.8925 4.9713 5.0014 5.1313 5.1605 + 5.1772 5.3571 5.3689 5.4440 5.5672 5.6321 5.6749 5.8418 + 5.8797 6.0137 6.1434 6.2258 6.2554 6.3037 6.3965 6.3982 + 6.4161 6.4423 6.4580 6.5174 6.5530 6.7855 6.8538 6.8795 + 7.0681 7.1451 7.2423 7.3420 7.4202 8.6415 22.4604 22.5255 + 22.5829 22.6157 43.4232 43.7910 43.8758 + + Beta MOs + -- Occupied -- +-19.3754 -19.3207 -19.2401 -10.3196 -10.2717 -10.2698 -10.2589 -1.3182 + -1.1186 -0.9403 -0.8895 -0.8131 -0.7252 -0.6749 -0.6607 -0.5811 + -0.5789 -0.5608 -0.5349 -0.5295 -0.5050 -0.4883 -0.4453 -0.4333 + -0.4231 -0.4032 -0.3943 -0.3713 -0.3523 + -- Virtual -- + -0.0438 0.0905 0.1127 0.1400 0.1529 0.1576 0.1838 0.2007 + 0.2038 0.2086 0.2146 0.2222 0.2313 0.2546 0.2740 0.2832 + 0.2994 0.3195 0.3217 0.3384 0.3546 0.3807 0.3912 0.4126 + 0.4387 0.4452 0.4559 0.4612 0.4683 0.4906 0.5032 0.5065 + 0.5145 0.5238 0.5253 0.5347 0.5437 0.5468 0.5569 0.5608 + 0.5748 0.5883 0.6069 0.6289 0.6419 0.6488 0.6564 0.6710 + 0.6936 0.7179 0.7226 0.7391 0.7619 0.7907 0.8486 0.8790 + 0.8895 0.9046 0.9188 0.9250 0.9494 0.9718 0.9808 1.0527 + 1.0775 1.0877 1.1176 1.1597 1.1994 1.2154 1.2272 1.2529 + 1.2661 1.2774 1.2986 1.3005 1.3498 1.3833 1.4031 1.4789 + 1.5047 1.5475 1.5646 1.5839 1.6099 1.6392 1.6466 1.6563 + 1.6581 1.6729 1.6926 1.6979 1.7018 1.7250 1.7522 1.8074 + 1.8123 1.8495 1.8638 1.8918 1.9057 1.9312 1.9376 1.9625 + 1.9788 1.9926 2.0285 2.0403 2.0588 2.0757 2.1287 2.1559 + 2.1645 2.1855 2.1935 2.2191 2.2332 2.2776 2.3124 2.3239 + 2.3364 2.3923 2.3936 2.4033 2.4164 2.4366 2.4608 2.4890 + 2.5169 2.5301 2.5478 2.5752 2.5761 2.6140 2.6256 2.6392 + 2.6587 2.6746 2.6933 2.7081 2.7475 2.7576 2.7654 2.7782 + 2.7866 2.7969 2.7987 2.8210 2.8440 2.8831 2.8967 2.9181 + 2.9606 2.9620 3.0118 3.0268 3.0468 3.0863 3.1139 3.1560 + 3.1618 3.1844 3.2103 3.2360 3.2443 3.2630 3.3132 3.3272 + 3.3432 3.3538 3.3932 3.4036 3.4341 3.4561 3.4795 3.5373 + 3.5452 3.5717 3.5908 3.6100 3.6355 3.6786 3.6972 3.7747 + 3.8041 3.8257 3.8379 3.9218 3.9560 3.9794 4.0016 4.0374 + 4.0580 4.1156 4.1711 4.2199 4.2705 4.3531 4.3893 4.4115 + 4.4751 4.5492 4.6217 4.6395 4.6742 4.7108 4.7317 4.7498 + 4.7769 4.7820 4.8252 4.8337 4.9240 4.9718 5.0122 5.1318 + 5.2068 5.2271 5.3572 5.3954 5.4440 5.5672 5.6559 5.7013 + 5.8418 5.8797 6.0137 6.1675 6.2784 6.3010 6.3216 6.3981 + 6.4403 6.4523 6.4862 6.4936 6.5503 6.5546 6.7855 6.8681 + 6.8796 7.0681 7.1793 7.2423 7.3496 7.4374 8.6587 22.4607 + 22.5258 22.5830 22.6157 43.4369 43.8045 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.154137 0.269723 + 2 O -0.180670 0.719267 + 3 H 0.344575 -0.007675 + 4 H 0.109118 -0.006553 + 5 C -0.347241 0.021810 + 6 C -0.138584 -0.000157 + 7 C -0.254571 -0.000312 + 8 C 0.022277 -0.000041 + 9 O -0.475798 0.000043 + 10 H 0.102476 -0.000610 + 11 H 0.112994 0.000368 + 12 H 0.071714 0.001023 + 13 H 0.102863 0.002959 + 14 H 0.108901 0.000139 + 15 H 0.089265 0.000017 + 16 H 0.085476 -0.000001 + 17 H 0.094976 -0.000003 + 18 H 0.306364 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5761 Y -0.1129 Z 0.5549 + Tot 1.6748 + Quadrupole Moments (Debye-Ang) + XX -43.8090 XY 3.0323 YY -44.1133 + XZ -12.5801 YZ -2.3811 ZZ -42.3365 + Octopole Moments (Debye-Ang^2) + XXX -33.3027 XXY 0.4153 XYY 1.0006 + YYY -0.9645 XXZ 3.6780 XYZ 3.2654 + YYZ 1.8714 XZZ -7.6790 YZZ -2.1884 + ZZZ 6.3195 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1128.8096 XXXY 57.6816 XXYY -232.9304 + XYYY -5.3851 YYYY -322.3755 XXXZ -141.5938 + XXYZ -24.1237 XYYZ -7.7743 YYYZ -6.2485 + XXZZ -188.8398 XYZZ 3.5713 YYZZ -68.4268 + XZZZ -20.3150 YZZZ -12.2299 ZZZZ -122.1177 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0181608 0.0149713 0.0085067 0.0074710 -0.0102753 -0.0038284 + 2 0.0235578 -0.0102966 -0.0042816 0.0034969 -0.0122605 -0.0078237 + 3 -0.0162419 0.0274963 -0.0113420 0.0040718 0.0001565 -0.0000136 + 7 8 9 10 11 12 + 1 0.0026376 -0.0001280 -0.0001897 -0.0011056 -0.0019881 0.0008597 + 2 0.0045006 -0.0002173 0.0005247 0.0010680 0.0003204 0.0020498 + 3 0.0030050 -0.0023846 0.0003339 -0.0051133 0.0008495 -0.0026342 + 13 14 15 16 17 18 + 1 0.0034006 -0.0021198 -0.0000899 -0.0001708 0.0001652 0.0000443 + 2 0.0026498 -0.0022404 -0.0005451 -0.0005468 0.0003032 -0.0002594 + 3 0.0014593 -0.0009462 -0.0003401 0.0009451 0.0007261 -0.0000280 + Max gradient component = 2.750E-02 + RMS gradient = 7.443E-03 + Gradient time: CPU 98.28 s wall 6.18 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.604128 G.B = -0.013454 + IRC --- bisector search: b = 0.092853 E = -384.602457 G.B = 0.051753 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.985971084444038E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4735200998 -1.2540615492 0.4371464006 + 2 O -2.9162954910 -0.6091123181 -0.6196405795 + 3 H -3.0430234699 -0.9681143575 1.1721417073 + 4 H -1.7606491651 0.9363460259 -0.3298338223 + 5 C -0.9629632159 1.6046737879 -0.0153768956 + 6 C 0.2334009329 0.8075391884 0.4816641572 + 7 C 0.8304670547 -0.0964532248 -0.5914193948 + 8 C 2.0489736175 -0.8743619216 -0.1191253123 + 9 O 3.1209961159 -0.0456023737 0.2921563097 + 10 H -0.7163340859 2.2099252682 -0.8880135000 + 11 H -1.3707264767 2.2584210838 0.7567670586 + 12 H -0.0656076722 0.1832655172 1.3321585411 + 13 H 1.0062305574 1.4805157224 0.8558351852 + 14 H 0.0771706615 -0.8105701352 -0.9377055051 + 15 H 1.1053685106 0.5056627567 -1.4663469340 + 16 H 1.7911845782 -1.4747571975 0.7559559680 + 17 H 2.3770921322 -1.5671543556 -0.9039078032 + 18 H 3.4125607629 0.4663940947 -0.4637875371 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.63982280 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6415 shell pairs + There are 34761 function pairs ( 43745 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6030288931 1.87e-04 + 2 -384.6041843328 3.63e-05 + 3 -384.6042388928 3.07e-05 + 4 -384.6042623449 9.52e-06 + 5 -384.6042662197 6.13e-06 + 6 -384.6042680022 1.65e-06 + 7 -384.6042685078 7.35e-07 + 8 -384.6042686112 3.12e-07 + 9 -384.6042686279 2.04e-07 + 10 -384.6042686413 1.56e-07 + 11 -384.6042686552 1.26e-07 + 12 -384.6042686735 6.54e-08 + 13 -384.6042686787 2.51e-08 + 14 -384.6042686791 1.02e-08 + 15 -384.6042686792 3.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 454.76s wall 28.00s + = 0.754005863 + SCF energy in the final basis set = -384.6042686792 + Total energy in the final basis set = -384.6042686792 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3825 -19.3451 -19.2403 -10.3195 -10.2714 -10.2698 -10.2601 -1.3221 + -1.1188 -0.9841 -0.8894 -0.8138 -0.7255 -0.6758 -0.6697 -0.6098 + -0.5865 -0.5810 -0.5539 -0.5295 -0.5092 -0.4912 -0.4485 -0.4357 + -0.4237 -0.4108 -0.3991 -0.3978 -0.3855 -0.3521 + -- Virtual -- + 0.0856 0.1126 0.1387 0.1523 0.1568 0.1729 0.1908 0.2039 + 0.2058 0.2102 0.2149 0.2233 0.2530 0.2655 0.2806 0.2983 + 0.3158 0.3217 0.3370 0.3504 0.3805 0.3894 0.4125 0.4372 + 0.4396 0.4521 0.4594 0.4674 0.4885 0.4980 0.5042 0.5097 + 0.5221 0.5255 0.5325 0.5389 0.5464 0.5560 0.5593 0.5737 + 0.5879 0.6059 0.6257 0.6353 0.6457 0.6553 0.6692 0.6927 + 0.7086 0.7213 0.7365 0.7590 0.7886 0.8481 0.8719 0.8884 + 0.9033 0.9164 0.9246 0.9457 0.9707 0.9800 1.0524 1.0771 + 1.0867 1.1166 1.1571 1.1973 1.2142 1.2240 1.2498 1.2560 + 1.2760 1.2943 1.2990 1.3271 1.3813 1.3850 1.4783 1.4910 + 1.5469 1.5565 1.5640 1.6036 1.6354 1.6473 1.6528 1.6563 + 1.6731 1.6914 1.6964 1.7007 1.7245 1.7518 1.8009 1.8121 + 1.8480 1.8592 1.8745 1.9018 1.9137 1.9308 1.9610 1.9776 + 1.9913 2.0265 2.0399 2.0552 2.0690 2.1165 2.1506 2.1548 + 2.1717 2.1751 2.1897 2.2240 2.2752 2.3073 2.3209 2.3360 + 2.3776 2.3921 2.3964 2.4147 2.4322 2.4575 2.4874 2.5154 + 2.5275 2.5460 2.5724 2.5744 2.5871 2.6076 2.6281 2.6573 + 2.6746 2.6871 2.7073 2.7406 2.7471 2.7579 2.7667 2.7775 + 2.7844 2.7940 2.8163 2.8436 2.8609 2.8803 2.9004 2.9152 + 2.9605 3.0034 3.0164 3.0326 3.0738 3.1109 3.1509 3.1584 + 3.1815 3.2023 3.2364 3.2415 3.2617 3.3120 3.3238 3.3413 + 3.3516 3.3930 3.4030 3.4317 3.4572 3.4798 3.5349 3.5450 + 3.5736 3.5863 3.6075 3.6338 3.6766 3.6949 3.7666 3.7812 + 3.8239 3.8372 3.9209 3.9565 3.9809 3.9995 4.0365 4.0577 + 4.1168 4.1702 4.2208 4.2664 4.2904 4.3894 4.4083 4.4862 + 4.5378 4.6171 4.6361 4.6700 4.6964 4.7113 4.7511 4.7797 + 4.7846 4.8096 4.8297 4.8725 4.9693 4.9819 5.1301 5.1675 + 5.1736 5.3567 5.3577 5.4438 5.5674 5.5864 5.6072 5.8432 + 5.8809 6.0145 6.0685 6.1749 6.2208 6.2305 6.3698 6.3944 + 6.3991 6.4264 6.4467 6.4832 6.5530 6.7851 6.8288 6.8798 + 7.0676 7.0791 7.2426 7.2607 7.3602 8.5163 22.4596 22.5263 + 22.5855 22.6127 43.3746 43.7893 43.8755 + + Beta MOs + -- Occupied -- +-19.3751 -19.3267 -19.2403 -10.3195 -10.2714 -10.2698 -10.2597 -1.2937 + -1.1188 -0.9403 -0.8891 -0.8132 -0.7249 -0.6750 -0.6536 -0.5810 + -0.5731 -0.5584 -0.5299 -0.5276 -0.5042 -0.4874 -0.4457 -0.4334 + -0.4228 -0.4029 -0.3948 -0.3777 -0.3521 + -- Virtual -- + -0.0519 0.0878 0.1127 0.1398 0.1527 0.1576 0.1808 0.1965 + 0.2042 0.2078 0.2129 0.2152 0.2238 0.2535 0.2692 0.2814 + 0.2990 0.3172 0.3217 0.3381 0.3522 0.3811 0.3904 0.4128 + 0.4376 0.4441 0.4544 0.4603 0.4681 0.4906 0.5024 0.5059 + 0.5125 0.5229 0.5265 0.5336 0.5416 0.5475 0.5569 0.5608 + 0.5746 0.5888 0.6071 0.6289 0.6406 0.6482 0.6564 0.6700 + 0.6935 0.7157 0.7218 0.7375 0.7601 0.7904 0.8490 0.8768 + 0.8900 0.9040 0.9184 0.9256 0.9477 0.9712 0.9808 1.0530 + 1.0775 1.0876 1.1183 1.1587 1.1990 1.2152 1.2257 1.2514 + 1.2578 1.2768 1.2967 1.3000 1.3426 1.3825 1.3954 1.4786 + 1.5045 1.5479 1.5642 1.5801 1.6066 1.6365 1.6480 1.6557 + 1.6569 1.6742 1.6934 1.6974 1.7029 1.7254 1.7522 1.8064 + 1.8124 1.8492 1.8612 1.8781 1.9038 1.9209 1.9311 1.9621 + 1.9783 1.9915 2.0269 2.0407 2.0577 2.0720 2.1253 2.1546 + 2.1625 2.1781 2.1826 2.2039 2.2295 2.2770 2.3106 2.3227 + 2.3364 2.3827 2.3928 2.3976 2.4150 2.4353 2.4586 2.4880 + 2.5164 2.5297 2.5463 2.5737 2.5760 2.6107 2.6158 2.6358 + 2.6590 2.6758 2.6888 2.7078 2.7473 2.7506 2.7605 2.7679 + 2.7793 2.7927 2.7943 2.8184 2.8448 2.8770 2.8854 2.9042 + 2.9341 2.9616 3.0109 3.0237 3.0371 3.0866 3.1128 3.1550 + 3.1600 3.1822 3.2063 3.2368 3.2424 3.2619 3.3123 3.3245 + 3.3416 3.3518 3.3932 3.4033 3.4319 3.4573 3.4801 3.5355 + 3.5454 3.5738 3.5867 3.6077 3.6342 3.6770 3.6955 3.7710 + 3.7844 3.8242 3.8375 3.9214 3.9566 3.9811 3.9997 4.0367 + 4.0581 4.1169 4.1706 4.2210 4.2669 4.3052 4.3896 4.4087 + 4.4865 4.5383 4.6175 4.6365 4.6705 4.7076 4.7283 4.7513 + 4.7805 4.8056 4.8217 4.8309 4.9064 4.9697 4.9921 5.1306 + 5.2158 5.2250 5.3568 5.3825 5.4438 5.5674 5.6097 5.6331 + 5.8433 5.8809 6.0145 6.0901 6.2199 6.2437 6.2777 6.3984 + 6.4193 6.4343 6.4662 6.4719 6.5268 6.5532 6.7851 6.8440 + 6.8798 7.0678 7.1146 7.2427 7.2711 7.3753 8.5323 22.4599 + 22.5266 22.5855 22.6127 43.3886 43.8026 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.172747 0.253399 + 2 O -0.169286 0.734035 + 3 H 0.349599 -0.007559 + 4 H 0.107349 -0.007322 + 5 C -0.347657 0.023759 + 6 C -0.136987 0.000160 + 7 C -0.254669 -0.000375 + 8 C 0.022079 -0.000045 + 9 O -0.475886 0.000046 + 10 H 0.104205 -0.000571 + 11 H 0.113670 0.000348 + 12 H 0.070914 0.000882 + 13 H 0.103710 0.003080 + 14 H 0.110380 0.000147 + 15 H 0.088432 0.000012 + 16 H 0.086145 0.000001 + 17 H 0.094228 -0.000002 + 18 H 0.306520 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5717 Y -0.0343 Z 0.5242 + Tot 1.6571 + Quadrupole Moments (Debye-Ang) + XX -43.8028 XY 2.8901 YY -44.2019 + XZ -12.4647 YZ -2.3682 ZZ -42.3057 + Octopole Moments (Debye-Ang^2) + XXX -33.2799 XXY 1.0017 XYY 1.4149 + YYY -0.3771 XXZ 3.5217 XYZ 3.2090 + YYZ 1.8869 XZZ -7.8433 YZZ -2.1035 + ZZZ 6.4868 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1130.4168 XXXY 55.5763 XXYY -234.8400 + XYYY -7.0838 YYYY -325.3843 XXXZ -141.3526 + XXYZ -24.0165 XYYZ -7.8275 YYYZ -6.1460 + XXZZ -188.5938 XYZZ 3.3073 YYZZ -68.9924 + XZZZ -20.9648 YZZZ -12.1829 ZZZZ -123.0850 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0036647 0.0022349 -0.0010749 -0.0009641 0.0005008 0.0001578 + 2 0.0006527 0.0072138 0.0005178 -0.0032191 0.0001000 0.0007291 + 3 0.0009841 -0.0017227 0.0005548 0.0008762 0.0001721 0.0000154 + 7 8 9 10 11 12 + 1 -0.0001895 0.0000936 -0.0001877 -0.0025726 -0.0014644 0.0000328 + 2 -0.0006235 -0.0000532 0.0001780 -0.0025633 -0.0014053 -0.0008351 + 3 -0.0004893 0.0002320 0.0000811 -0.0004909 -0.0004278 0.0003852 + 13 14 15 16 17 18 + 1 -0.0007978 0.0003421 -0.0001823 0.0000419 0.0002198 0.0001450 + 2 -0.0004139 -0.0001048 -0.0001055 0.0000211 0.0000697 -0.0001582 + 3 -0.0001661 -0.0000522 0.0001119 -0.0001005 0.0000542 -0.0000176 + Max gradient component = 7.214E-03 + RMS gradient = 1.427E-03 + Gradient time: CPU 98.16 s wall 6.17 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 11 E= -384.604269 |G|= 0.010487 S_lin= 1.1948 S_tot= 1.3336 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5012574371 -1.2590014697 0.4296980308 + 2 O -2.9332108041 -0.6637121556 -0.6066018512 + 3 H -3.0348876307 -0.9720331323 1.1679426040 + 4 H -1.7533518606 0.9607107455 -0.3364657459 + 5 C -0.9667536097 1.6039171677 -0.0166796174 + 6 C 0.2322068071 0.8020208909 0.4815476956 + 7 C 0.8319012750 -0.0917337779 -0.5877162861 + 8 C 2.0482652205 -0.8739589144 -0.1208810418 + 9 O 3.1224165168 -0.0469498016 0.2915421842 + 10 H -0.6968626992 2.2293267895 -0.8842978944 + 11 H -1.3596423291 2.2690573796 0.7600048188 + 12 H -0.0658558979 0.1895865390 1.3292427094 + 13 H 1.0122693065 1.4836488310 0.8570919969 + 14 H 0.0745810234 -0.8097770496 -0.9373103656 + 15 H 1.1067483516 0.5064609821 -1.4671940041 + 16 H 1.7908678158 -1.4749169685 0.7567168655 + 17 H 2.3754281556 -1.5676817989 -0.9043179104 + 18 H 3.4114630436 0.4675917550 -0.4636541441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.96592725 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000119 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6404 shell pairs + There are 34648 function pairs ( 43572 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6005357252 2.44e-04 + 2 -384.6027948276 4.87e-05 + 3 -384.6029255503 4.07e-05 + 4 -384.6029704641 1.27e-05 + 5 -384.6029799648 8.25e-06 + 6 -384.6029841033 2.53e-06 + 7 -384.6029860333 1.44e-06 + 8 -384.6029869205 1.03e-06 + 9 -384.6029875082 8.55e-07 + 10 -384.6029880846 5.51e-07 + 11 -384.6029884091 2.39e-07 + 12 -384.6029884426 8.57e-08 + 13 -384.6029884448 2.90e-08 + 14 -384.6029884449 9.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 444.31s wall 28.00s + = 0.753822811 + SCF energy in the final basis set = -384.6029884449 + Total energy in the final basis set = -384.6029884449 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3837 -19.3373 -19.2404 -10.3199 -10.2721 -10.2703 -10.2605 -1.3510 + -1.1188 -0.9818 -0.8902 -0.8138 -0.7262 -0.6805 -0.6751 -0.6209 + -0.5948 -0.5811 -0.5551 -0.5300 -0.5094 -0.4919 -0.4488 -0.4349 + -0.4238 -0.4077 -0.3974 -0.3904 -0.3820 -0.3525 + -- Virtual -- + 0.0889 0.1123 0.1388 0.1524 0.1571 0.1823 0.1985 0.2026 + 0.2076 0.2142 0.2191 0.2251 0.2536 0.2680 0.2808 0.2980 + 0.3168 0.3215 0.3356 0.3499 0.3789 0.3895 0.4121 0.4380 + 0.4410 0.4535 0.4610 0.4673 0.4889 0.5001 0.5043 0.5097 + 0.5225 0.5237 0.5323 0.5402 0.5452 0.5554 0.5585 0.5724 + 0.5854 0.6055 0.6265 0.6350 0.6444 0.6538 0.6704 0.6916 + 0.7072 0.7206 0.7369 0.7573 0.7857 0.8468 0.8669 0.8869 + 0.9017 0.9158 0.9229 0.9441 0.9715 0.9791 1.0515 1.0772 + 1.0848 1.1178 1.1552 1.1968 1.2135 1.2230 1.2500 1.2657 + 1.2759 1.2952 1.3002 1.3352 1.3821 1.3876 1.4771 1.4839 + 1.5467 1.5630 1.5677 1.6049 1.6391 1.6442 1.6488 1.6568 + 1.6698 1.6850 1.6967 1.7000 1.7227 1.7513 1.7988 1.8113 + 1.8474 1.8624 1.8868 1.9040 1.9293 1.9326 1.9581 1.9767 + 1.9906 2.0269 2.0371 2.0547 2.0721 2.1179 2.1490 2.1565 + 2.1715 2.1872 2.2048 2.2216 2.2744 2.3072 2.3201 2.3349 + 2.3884 2.3926 2.4007 2.4163 2.4344 2.4563 2.4851 2.5123 + 2.5265 2.5451 2.5728 2.5742 2.5844 2.6192 2.6262 2.6542 + 2.6721 2.6940 2.7068 2.7475 2.7525 2.7634 2.7752 2.7817 + 2.7913 2.7968 2.8179 2.8401 2.8698 2.8944 2.8997 2.9432 + 2.9613 3.0035 3.0270 3.0306 3.0723 3.1129 3.1509 3.1590 + 3.1844 3.2004 3.2347 3.2410 3.2632 3.3116 3.3250 3.3422 + 3.3537 3.3918 3.4038 3.4339 3.4550 3.4748 3.5384 3.5432 + 3.5667 3.5915 3.6099 3.6342 3.6755 3.6953 3.7719 3.7993 + 3.8250 3.8363 3.9196 3.9553 3.9782 4.0020 4.0354 4.0569 + 4.1149 4.1693 4.2182 4.2704 4.3464 4.3891 4.4110 4.4657 + 4.5515 4.6171 4.6392 4.6739 4.6964 4.7202 4.7466 4.7541 + 4.7798 4.8106 4.8325 4.8969 4.9712 5.0067 5.1300 5.1570 + 5.1787 5.3566 5.3697 5.4436 5.5668 5.6390 5.6890 5.8415 + 5.8793 6.0134 6.1546 6.2222 6.2695 6.3161 6.3933 6.3979 + 6.4106 6.4457 6.4552 6.5185 6.5525 6.7854 6.8593 6.8788 + 7.0679 7.1572 7.2422 7.3566 7.4302 8.6614 22.4577 22.5213 + 22.5812 22.6166 43.4147 43.7846 43.8755 + + Beta MOs + -- Occupied -- +-19.3758 -19.3194 -19.2404 -10.3199 -10.2721 -10.2703 -10.2603 -1.3227 + -1.1188 -0.9402 -0.8900 -0.8134 -0.7257 -0.6751 -0.6618 -0.5811 + -0.5791 -0.5615 -0.5355 -0.5298 -0.5060 -0.4896 -0.4467 -0.4338 + -0.4235 -0.4039 -0.3949 -0.3696 -0.3526 + -- Virtual -- + -0.0418 0.0906 0.1124 0.1394 0.1527 0.1574 0.1837 0.2003 + 0.2029 0.2080 0.2144 0.2222 0.2341 0.2542 0.2727 0.2820 + 0.2987 0.3185 0.3215 0.3368 0.3521 0.3794 0.3905 0.4122 + 0.4385 0.4449 0.4561 0.4615 0.4678 0.4901 0.5029 0.5061 + 0.5146 0.5233 0.5244 0.5340 0.5429 0.5461 0.5564 0.5600 + 0.5734 0.5863 0.6066 0.6291 0.6412 0.6468 0.6546 0.6711 + 0.6925 0.7135 0.7211 0.7384 0.7590 0.7875 0.8480 0.8721 + 0.8882 0.9022 0.9176 0.9238 0.9459 0.9719 0.9798 1.0521 + 1.0775 1.0856 1.1195 1.1568 1.1984 1.2147 1.2248 1.2520 + 1.2673 1.2765 1.2976 1.3010 1.3484 1.3832 1.4021 1.4780 + 1.4966 1.5472 1.5641 1.5898 1.6077 1.6399 1.6450 1.6526 + 1.6572 1.6709 1.6870 1.6974 1.7015 1.7233 1.7516 1.8052 + 1.8115 1.8481 1.8636 1.8926 1.9045 1.9298 1.9389 1.9600 + 1.9773 1.9908 2.0274 2.0379 2.0569 2.0745 2.1287 2.1528 + 2.1585 2.1759 2.1960 2.2143 2.2378 2.2755 2.3103 2.3221 + 2.3352 2.3908 2.3937 2.4035 2.4176 2.4362 2.4571 2.4857 + 2.5130 2.5289 2.5455 2.5742 2.5754 2.6099 2.6248 2.6359 + 2.6557 2.6736 2.6955 2.7073 2.7478 2.7535 2.7651 2.7777 + 2.7883 2.7954 2.8001 2.8209 2.8415 2.8852 2.8977 2.9128 + 2.9599 2.9627 3.0096 3.0292 3.0420 3.0827 3.1148 3.1555 + 3.1611 3.1849 3.2034 3.2349 3.2421 3.2634 3.3118 3.3255 + 3.3426 3.3539 3.3919 3.4040 3.4341 3.4551 3.4751 3.5388 + 3.5436 3.5668 3.5918 3.6100 3.6345 3.6758 3.6957 3.7725 + 3.8073 3.8253 3.8365 3.9199 3.9555 3.9784 4.0021 4.0355 + 4.0571 4.1149 4.1696 4.2183 4.2706 4.3604 4.3893 4.4115 + 4.4659 4.5520 4.6179 4.6395 4.6749 4.7070 4.7360 4.7488 + 4.7734 4.7810 4.8259 4.8335 4.9272 4.9719 5.0180 5.1304 + 5.2028 5.2285 5.3567 5.3967 5.4436 5.5668 5.6629 5.7156 + 5.8415 5.8793 6.0134 6.1808 6.2749 6.3149 6.3350 6.3980 + 6.4346 6.4524 6.4898 6.4941 6.5444 6.5529 6.7854 6.8734 + 6.8790 7.0679 7.1914 7.2422 7.3636 7.4478 8.6788 22.4579 + 22.5215 22.5812 22.6166 43.4285 43.7980 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.148837 0.275156 + 2 O -0.183334 0.719285 + 3 H 0.343286 -0.007768 + 4 H 0.107402 -0.005367 + 5 C -0.346478 0.015701 + 6 C -0.139897 -0.000169 + 7 C -0.254466 -0.000316 + 8 C 0.022631 -0.000022 + 9 O -0.475698 0.000032 + 10 H 0.102422 -0.000511 + 11 H 0.112935 0.000399 + 12 H 0.072283 0.001063 + 13 H 0.102631 0.002359 + 14 H 0.109085 0.000137 + 15 H 0.089247 0.000023 + 16 H 0.085424 -0.000004 + 17 H 0.095045 -0.000003 + 18 H 0.306318 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5245 Y -0.0467 Z 0.5920 + Tot 1.6360 + Quadrupole Moments (Debye-Ang) + XX -44.1100 XY 2.8976 YY -44.1489 + XZ -12.6671 YZ -2.4072 ZZ -42.3444 + Octopole Moments (Debye-Ang^2) + XXX -31.9229 XXY 1.3133 XYY 1.4535 + YYY 0.1553 XXZ 4.0351 XYZ 3.3609 + YYZ 1.9480 XZZ -7.4346 YZZ -1.8634 + ZZZ 6.5198 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1141.8368 XXXY 52.0942 XXYY -235.8982 + XYYY -9.6187 YYYY -328.0530 XXXZ -142.6982 + XXYZ -24.5812 XYYZ -8.0213 YYYZ -6.4845 + XXZZ -190.4481 XYZZ 2.1013 YYZZ -69.5998 + XZZZ -20.9110 YZZZ -12.5932 ZZZZ -122.2259 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0235288 0.0168721 0.0104758 0.0105209 -0.0148576 -0.0037299 + 2 0.0274467 -0.0146228 -0.0059973 0.0066293 -0.0159262 -0.0103909 + 3 -0.0195548 0.0332520 -0.0139095 0.0051224 -0.0009808 0.0004721 + 7 8 9 10 11 12 + 1 0.0022820 -0.0003594 -0.0000009 0.0001579 -0.0014637 0.0012206 + 2 0.0049483 0.0003113 0.0004459 0.0026943 0.0012994 0.0030769 + 3 0.0044608 -0.0024348 0.0004015 -0.0058018 0.0013461 -0.0036952 + 13 14 15 16 17 18 + 1 0.0043368 -0.0023222 0.0002325 -0.0001941 0.0003216 0.0000361 + 2 0.0033874 -0.0022602 -0.0002224 -0.0006281 0.0000242 -0.0002158 + 3 0.0017694 -0.0009332 -0.0010448 0.0010594 0.0005017 -0.0000306 + Max gradient component = 3.325E-02 + RMS gradient = 9.216E-03 + Gradient time: CPU 97.99 s wall 6.16 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.604269 |G| = 0.010487 G.D1 = -0.010487 + IRC --- Point 2 E = -384.602988 |G| = 0.067722 G.D1 = 0.028580 + IRC --- Angle(G1/G2) = 114.96 Deg. Curvature = 0.2604 + IRC --- Minimum along SD direction = 0.040267 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4809660510 -1.2553876464 0.4351469225 + 2 O -2.9208363233 -0.6237693750 -0.6161403972 + 3 H -3.0408394440 -0.9691663332 1.1710144787 + 4 H -1.7586902397 0.9428866146 -0.3316141295 + 5 C -0.9639807284 1.6044706769 -0.0157266048 + 6 C 0.2330803757 0.8060578287 0.4816328937 + 7 C 0.8308520641 -0.0951863125 -0.5904253135 + 8 C 2.0487834518 -0.8742537363 -0.1195966292 + 9 O 3.1213774155 -0.0459640841 0.2919914507 + 10 H -0.7111070883 2.2151335108 -0.8870160640 + 11 H -1.3677509920 2.2612763449 0.7576362194 + 12 H -0.0656743072 0.1849623643 1.3313758005 + 13 H 1.0078516298 1.4813567899 0.8561725701 + 14 H 0.0764754859 -0.8103572353 -0.9375994319 + 15 H 1.1057389221 0.5058770364 -1.4665743258 + 16 H 1.7910995449 -1.4748000873 0.7561602272 + 17 H 2.3766454459 -1.5672959451 -0.9040178945 + 18 H 3.4122660856 0.4667156007 -0.4637517284 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.72241006 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6031798242 1.81e-04 + 2 -384.6043874198 3.63e-05 + 3 -384.6044570193 3.13e-05 + 4 -384.6044832786 1.00e-05 + 5 -384.6044888011 6.33e-06 + 6 -384.6044913309 1.91e-06 + 7 -384.6044924241 1.08e-06 + 8 -384.6044929039 7.64e-07 + 9 -384.6044931961 6.42e-07 + 10 -384.6044935081 4.44e-07 + 11 -384.6044937319 2.23e-07 + 12 -384.6044937692 8.15e-08 + 13 -384.6044937721 2.83e-08 + 14 -384.6044937723 9.76e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 444.20s wall 28.00s + = 0.753953488 + SCF energy in the final basis set = -384.6044937723 + Total energy in the final basis set = -384.6044937723 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3829 -19.3430 -19.2403 -10.3196 -10.2716 -10.2699 -10.2602 -1.3297 + -1.1188 -0.9834 -0.8896 -0.8138 -0.7257 -0.6761 -0.6722 -0.6126 + -0.5888 -0.5810 -0.5542 -0.5296 -0.5092 -0.4913 -0.4485 -0.4354 + -0.4237 -0.4099 -0.3981 -0.3966 -0.3849 -0.3522 + -- Virtual -- + 0.0866 0.1125 0.1389 0.1523 0.1570 0.1773 0.1931 0.2036 + 0.2065 0.2106 0.2148 0.2234 0.2531 0.2660 0.2806 0.2983 + 0.3160 0.3216 0.3366 0.3502 0.3801 0.3894 0.4124 0.4376 + 0.4399 0.4525 0.4598 0.4674 0.4887 0.4986 0.5042 0.5096 + 0.5224 0.5249 0.5324 0.5392 0.5461 0.5559 0.5590 0.5734 + 0.5872 0.6058 0.6260 0.6351 0.6453 0.6549 0.6695 0.6924 + 0.7082 0.7212 0.7365 0.7585 0.7879 0.8478 0.8706 0.8880 + 0.9029 0.9162 0.9242 0.9453 0.9709 0.9798 1.0521 1.0771 + 1.0862 1.1169 1.1565 1.1972 1.2141 1.2239 1.2499 1.2584 + 1.2760 1.2946 1.2993 1.3293 1.3815 1.3855 1.4780 1.4888 + 1.5469 1.5591 1.5641 1.6040 1.6364 1.6466 1.6517 1.6564 + 1.6723 1.6897 1.6965 1.7004 1.7239 1.7517 1.8006 1.8119 + 1.8480 1.8602 1.8779 1.9028 1.9186 1.9306 1.9601 1.9774 + 1.9911 2.0266 2.0392 2.0552 2.0700 2.1169 2.1510 2.1558 + 2.1721 2.1786 2.1920 2.2228 2.2749 2.3072 2.3209 2.3356 + 2.3816 2.3919 2.3968 2.4151 2.4330 2.4571 2.4867 2.5146 + 2.5273 2.5458 2.5726 2.5744 2.5861 2.6108 2.6277 2.6566 + 2.6739 2.6889 2.7071 2.7467 2.7498 2.7569 2.7675 2.7776 + 2.7857 2.7944 2.8165 2.8425 2.8639 2.8855 2.9002 2.9201 + 2.9607 3.0036 3.0187 3.0320 3.0731 3.1115 3.1511 3.1586 + 3.1823 3.2018 3.2359 3.2414 3.2621 3.3119 3.3242 3.3415 + 3.3521 3.3927 3.4033 3.4323 3.4566 3.4785 3.5361 3.5445 + 3.5718 3.5878 3.6081 3.6340 3.6765 3.6947 3.7703 3.7837 + 3.8242 3.8370 3.9206 3.9562 3.9802 4.0002 4.0361 4.0576 + 4.1163 4.1701 4.2201 4.2677 4.3072 4.3896 4.4092 4.4810 + 4.5415 4.6174 4.6366 4.6710 4.6959 4.7136 4.7503 4.7746 + 4.7804 4.8099 4.8303 4.8778 4.9698 4.9863 5.1301 5.1648 + 5.1748 5.3567 5.3606 5.4438 5.5672 5.6004 5.6284 5.8428 + 5.8805 6.0142 6.0927 6.2013 6.2224 6.2529 6.3780 6.3963 + 6.3995 6.4298 6.4504 6.4920 6.5529 6.7852 6.8362 6.8795 + 7.0678 7.0991 7.2426 7.2875 7.3784 8.5584 22.4591 22.5249 + 22.5844 22.6136 43.3846 43.7891 43.8755 + + Beta MOs + -- Occupied -- +-19.3754 -19.3248 -19.2403 -10.3196 -10.2716 -10.2699 -10.2598 -1.3013 + -1.1188 -0.9402 -0.8893 -0.8133 -0.7251 -0.6750 -0.6559 -0.5810 + -0.5746 -0.5592 -0.5307 -0.5288 -0.5047 -0.4880 -0.4459 -0.4335 + -0.4230 -0.4032 -0.3949 -0.3756 -0.3523 + -- Virtual -- + -0.0493 0.0886 0.1126 0.1398 0.1527 0.1576 0.1823 0.1986 + 0.2039 0.2083 0.2148 0.2164 0.2242 0.2537 0.2698 0.2815 + 0.2990 0.3175 0.3217 0.3377 0.3521 0.3806 0.3904 0.4127 + 0.4379 0.4443 0.4549 0.4605 0.4680 0.4905 0.5026 0.5059 + 0.5129 0.5232 0.5258 0.5337 0.5420 0.5471 0.5568 0.5605 + 0.5742 0.5881 0.6070 0.6290 0.6407 0.6478 0.6559 0.6703 + 0.6932 0.7151 0.7216 0.7377 0.7598 0.7897 0.8488 0.8757 + 0.8895 0.9035 0.9181 0.9251 0.9472 0.9714 0.9805 1.0527 + 1.0775 1.0871 1.1186 1.1581 1.1988 1.2152 1.2256 1.2516 + 1.2601 1.2767 1.2969 1.3002 1.3443 1.3827 1.3968 1.4785 + 1.5021 1.5477 1.5642 1.5827 1.6068 1.6374 1.6473 1.6549 + 1.6569 1.6733 1.6918 1.6973 1.7024 1.7247 1.7520 1.8063 + 1.8122 1.8490 1.8620 1.8822 1.9040 1.9261 1.9308 1.9614 + 1.9780 1.9913 2.0271 2.0400 2.0576 2.0729 2.1262 2.1548 + 2.1613 2.1782 2.1863 2.2077 2.2295 2.2765 2.3104 2.3228 + 2.3360 2.3867 2.3926 2.3980 2.4155 2.4357 2.4580 2.4873 + 2.5155 2.5296 2.5461 2.5739 2.5758 2.6111 2.6179 2.6356 + 2.6582 2.6751 2.6906 2.7077 2.7475 2.7565 2.7603 2.7701 + 2.7791 2.7937 2.7948 2.8187 2.8437 2.8807 2.8896 2.9055 + 2.9391 2.9617 3.0105 3.0260 3.0374 3.0852 3.1135 3.1553 + 3.1604 3.1829 3.2055 3.2362 3.2424 3.2623 3.3122 3.3249 + 3.3419 3.3523 3.3929 3.4035 3.4326 3.4568 3.4789 3.5366 + 3.5449 3.5720 3.5881 3.6083 3.6343 3.6769 3.6952 3.7729 + 3.7889 3.8245 3.8373 3.9210 3.9564 3.9804 4.0004 4.0363 + 4.0579 4.1164 4.1704 4.2203 4.2680 4.3219 4.3898 4.4096 + 4.4814 4.5420 4.6179 4.6369 4.6717 4.7074 4.7299 4.7506 + 4.7800 4.7967 4.8227 4.8315 4.9114 4.9703 4.9964 5.1306 + 5.2125 5.2257 5.3568 5.3860 5.4438 5.5673 5.6239 5.6545 + 5.8428 5.8805 6.0142 6.1153 6.2467 6.2675 6.2780 6.3983 + 6.4258 6.4381 6.4710 6.4790 6.5300 6.5530 6.7852 6.8512 + 6.8795 7.0678 7.1342 7.2426 7.2971 7.3941 8.5748 22.4593 + 22.5251 22.5844 22.6136 43.3987 43.8024 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166336 0.259666 + 2 O -0.173022 0.729980 + 3 H 0.348088 -0.007628 + 4 H 0.107240 -0.006709 + 5 C -0.347262 0.021216 + 6 C -0.137730 0.000046 + 7 C -0.254597 -0.000376 + 8 C 0.022233 -0.000034 + 9 O -0.475837 0.000042 + 10 H 0.103677 -0.000552 + 11 H 0.113420 0.000367 + 12 H 0.071225 0.000945 + 13 H 0.103395 0.002858 + 14 H 0.110022 0.000161 + 15 H 0.088640 0.000015 + 16 H 0.085939 -0.000001 + 17 H 0.094440 -0.000002 + 18 H 0.306465 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5610 Y -0.0401 Z 0.5431 + Tot 1.6533 + Quadrupole Moments (Debye-Ang) + XX -43.8800 XY 2.8980 YY -44.1879 + XZ -12.5210 YZ -2.3791 ZZ -42.3152 + Octopole Moments (Debye-Ang^2) + XXX -32.9370 XXY 1.0704 XYY 1.4214 + YYY -0.2400 XXZ 3.6634 XYZ 3.2493 + YYZ 1.9028 XZZ -7.7387 YZZ -2.0412 + ZZZ 6.4981 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1133.4222 XXXY 54.6887 XXYY -235.1106 + XYYY -7.7501 YYYY -326.0879 XXXZ -141.7209 + XXYZ -24.1667 XYYZ -7.8791 YYYZ -6.2411 + XXZZ -189.0749 XYZZ 2.9915 YYZZ -69.1507 + XZZZ -20.9582 YZZZ -12.2978 ZZZZ -122.8495 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0031966 0.0057115 0.0020192 0.0019611 -0.0034080 -0.0009264 + 2 0.0073424 0.0017364 -0.0011370 -0.0006569 -0.0040710 -0.0022726 + 3 -0.0036536 0.0066370 -0.0031766 0.0019322 0.0000086 0.0000977 + 7 8 9 10 11 12 + 1 0.0004929 -0.0000277 -0.0001388 -0.0018656 -0.0014766 0.0003450 + 2 0.0008746 0.0000445 0.0002518 -0.0011608 -0.0006940 0.0002059 + 3 0.0008324 -0.0004842 0.0001658 -0.0019572 0.0000387 -0.0006838 + 13 14 15 16 17 18 + 1 0.0006117 -0.0003704 -0.0000718 -0.0000221 0.0002467 0.0001161 + 2 0.0006344 -0.0006901 -0.0001366 -0.0001542 0.0000579 -0.0001745 + 3 0.0003719 -0.0002976 -0.0001973 0.0002117 0.0001745 -0.0000201 + Max gradient component = 7.342E-03 + RMS gradient = 2.067E-03 + Gradient time: CPU 98.00 s wall 6.16 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.040267 + IRC --- Point 1 E = -384.604269 |G| = 0.010487 G.D1 = -0.010487 + IRC --- Point 2 E = -384.604494 |G| = 0.015190 G.D1 = -0.000612 + IRC --- Angle(G1/G2) = 87.69 Deg. Curvature = 0.2453 + IRC --- Minimum along SD direction = 0.042761 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.055787 + IRC --- chosen bisector length : B_len = 0.027894 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4750010488 -1.2598743913 0.4387092627 + 2 O -2.9225718277 -0.6176587104 -0.6225455559 + 3 H -3.0433476873 -0.9678428503 1.1738060941 + 4 H -1.7610451539 0.9400770714 -0.3320791554 + 5 C -0.9610816592 1.6074275744 -0.0155577765 + 6 C 0.2338904180 0.8083924987 0.4815799803 + 7 C 0.8303138570 -0.0964332228 -0.5915061906 + 8 C 2.0488979573 -0.8743390615 -0.1190213763 + 9 O 3.1212840878 -0.0459598688 0.2919575983 + 10 H -0.7124120731 2.2133435771 -0.8861420470 + 11 H -1.3682030461 2.2603354895 0.7571744908 + 12 H -0.0658829494 0.1839695358 1.3322467653 + 13 H 1.0066120640 1.4804913241 0.8557430430 + 14 H 0.0770828844 -0.8099796415 -0.9374437352 + 15 H 1.1056040752 0.5058656820 -1.4663222174 + 16 H 1.7911575847 -1.4746705018 0.7559095842 + 17 H 2.3766957850 -1.5672657580 -0.9040852134 + 18 H 3.4123319794 0.4666772653 -0.4637555070 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.36128281 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6042478708 7.71e-05 + 2 -384.6044496733 1.50e-05 + 3 -384.6044593980 1.32e-05 + 4 -384.6044637471 4.02e-06 + 5 -384.6044645086 2.59e-06 + 6 -384.6044648524 7.39e-07 + 7 -384.6044649517 3.04e-07 + 8 -384.6044649670 1.08e-07 + 9 -384.6044649685 6.39e-08 + 10 -384.6044649693 4.19e-08 + 11 -384.6044649700 3.46e-08 + 12 -384.6044649710 2.42e-08 + 13 -384.6044649718 1.17e-08 + 14 -384.6044649719 4.24e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 414.42s wall 26.00s + = 0.754025114 + SCF energy in the final basis set = -384.6044649719 + Total energy in the final basis set = -384.6044649719 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3825 -19.3457 -19.2403 -10.3195 -10.2714 -10.2699 -10.2604 -1.3196 + -1.1189 -0.9844 -0.8894 -0.8139 -0.7256 -0.6758 -0.6688 -0.6086 + -0.5858 -0.5810 -0.5540 -0.5296 -0.5093 -0.4913 -0.4486 -0.4357 + -0.4238 -0.4111 -0.3997 -0.3979 -0.3864 -0.3521 + -- Virtual -- + 0.0853 0.1126 0.1384 0.1523 0.1566 0.1712 0.1902 0.2038 + 0.2056 0.2100 0.2149 0.2233 0.2527 0.2645 0.2804 0.2982 + 0.3154 0.3216 0.3367 0.3500 0.3804 0.3892 0.4125 0.4370 + 0.4395 0.4520 0.4592 0.4674 0.4883 0.4978 0.5042 0.5097 + 0.5219 0.5255 0.5324 0.5386 0.5464 0.5559 0.5593 0.5736 + 0.5876 0.6058 0.6257 0.6350 0.6453 0.6550 0.6691 0.6925 + 0.7077 0.7210 0.7362 0.7584 0.7880 0.8481 0.8704 0.8884 + 0.9030 0.9161 0.9246 0.9450 0.9706 0.9799 1.0523 1.0771 + 1.0864 1.1171 1.1565 1.1972 1.2140 1.2236 1.2495 1.2553 + 1.2758 1.2940 1.2990 1.3262 1.3808 1.3842 1.4781 1.4896 + 1.5469 1.5568 1.5638 1.6030 1.6349 1.6473 1.6522 1.6561 + 1.6730 1.6909 1.6963 1.7007 1.7242 1.7517 1.8004 1.8120 + 1.8477 1.8587 1.8732 1.9009 1.9120 1.9306 1.9604 1.9773 + 1.9909 2.0262 2.0395 2.0549 2.0685 2.1154 2.1484 2.1535 + 2.1710 2.1744 2.1883 2.2232 2.2749 2.3066 2.3207 2.3358 + 2.3761 2.3920 2.3959 2.4146 2.4322 2.4567 2.4867 2.5149 + 2.5274 2.5455 2.5720 2.5743 2.5855 2.6059 2.6279 2.6571 + 2.6745 2.6868 2.7072 2.7371 2.7471 2.7576 2.7665 2.7772 + 2.7835 2.7935 2.8162 2.8433 2.8581 2.8794 2.8996 2.9118 + 2.9603 3.0026 3.0161 3.0314 3.0728 3.1108 3.1505 3.1584 + 3.1813 3.2011 3.2363 3.2410 3.2617 3.3117 3.3232 3.3411 + 3.3514 3.3928 3.4031 3.4315 3.4572 3.4793 3.5349 3.5447 + 3.5732 3.5861 3.6073 3.6336 3.6762 3.6945 3.7650 3.7804 + 3.8237 3.8370 3.9207 3.9565 3.9809 3.9995 4.0363 4.0577 + 4.1168 4.1699 4.2208 4.2659 4.2847 4.3894 4.4079 4.4866 + 4.5366 4.6164 4.6359 4.6695 4.6960 4.7117 4.7511 4.7799 + 4.7875 4.8095 4.8294 4.8707 4.9691 4.9809 5.1298 5.1676 + 5.1735 5.3562 5.3569 5.4437 5.5673 5.5816 5.6005 5.8433 + 5.8809 6.0145 6.0610 6.1661 6.2175 6.2248 6.3661 6.3900 + 6.3988 6.4251 6.4448 6.4787 6.5530 6.7850 6.8264 6.8797 + 7.0674 7.0726 7.2425 7.2522 7.3539 8.5019 22.4590 22.5259 + 22.5855 22.6125 43.3669 43.7877 43.8754 + + Beta MOs + -- Occupied -- +-19.3752 -19.3273 -19.2403 -10.3195 -10.2714 -10.2699 -10.2600 -1.2913 + -1.1189 -0.9404 -0.8891 -0.8133 -0.7250 -0.6750 -0.6528 -0.5810 + -0.5724 -0.5582 -0.5298 -0.5269 -0.5042 -0.4874 -0.4459 -0.4335 + -0.4229 -0.4030 -0.3949 -0.3783 -0.3522 + -- Virtual -- + -0.0527 0.0875 0.1127 0.1397 0.1526 0.1576 0.1800 0.1955 + 0.2042 0.2074 0.2122 0.2152 0.2237 0.2533 0.2682 0.2811 + 0.2989 0.3168 0.3217 0.3378 0.3517 0.3810 0.3902 0.4128 + 0.4374 0.4440 0.4542 0.4603 0.4680 0.4905 0.5021 0.5058 + 0.5123 0.5228 0.5266 0.5335 0.5413 0.5474 0.5568 0.5608 + 0.5744 0.5886 0.6071 0.6289 0.6403 0.6478 0.6561 0.6699 + 0.6933 0.7148 0.7215 0.7372 0.7595 0.7899 0.8490 0.8756 + 0.8899 0.9036 0.9181 0.9255 0.9470 0.9711 0.9806 1.0529 + 1.0775 1.0873 1.1188 1.1581 1.1988 1.2150 1.2253 1.2509 + 1.2572 1.2766 1.2963 1.3000 1.3416 1.3824 1.3942 1.4785 + 1.5033 1.5479 1.5641 1.5806 1.6058 1.6361 1.6479 1.6551 + 1.6566 1.6741 1.6928 1.6972 1.7029 1.7251 1.7521 1.8060 + 1.8123 1.8490 1.8608 1.8766 1.9033 1.9189 1.9309 1.9616 + 1.9780 1.9911 2.0266 2.0404 2.0573 2.0715 2.1248 2.1542 + 2.1605 2.1766 2.1812 2.2024 2.2286 2.2766 2.3100 2.3224 + 2.3362 2.3812 2.3927 2.3971 2.4149 2.4350 2.4578 2.4873 + 2.5159 2.5296 2.5459 2.5734 2.5759 2.6095 2.6146 2.6351 + 2.6587 2.6757 2.6885 2.7076 2.7466 2.7481 2.7602 2.7675 + 2.7789 2.7920 2.7939 2.8182 2.8445 2.8744 2.8851 2.9035 + 2.9300 2.9615 3.0104 3.0241 3.0349 3.0857 3.1128 3.1547 + 3.1599 3.1820 3.2047 3.2367 3.2419 3.2619 3.3120 3.3239 + 3.3415 3.3516 3.3930 3.4033 3.4318 3.4573 3.4796 3.5355 + 3.5450 3.5734 3.5865 3.6074 3.6340 3.6766 3.6950 3.7698 + 3.7830 3.8240 3.8374 3.9211 3.9567 3.9811 3.9996 4.0365 + 4.0581 4.1169 4.1702 4.2210 4.2666 4.2994 4.3896 4.4083 + 4.4870 4.5372 4.6168 4.6363 4.6702 4.7070 4.7287 4.7514 + 4.7805 4.8087 4.8215 4.8306 4.9045 4.9695 4.9913 5.1303 + 5.2162 5.2250 5.3567 5.3811 5.4437 5.5674 5.6049 5.6264 + 5.8433 5.8809 6.0145 6.0825 6.2110 6.2357 6.2767 6.3984 + 6.4158 6.4311 6.4646 6.4693 6.5220 6.5531 6.7851 6.8417 + 6.8797 7.0677 7.1081 7.2427 7.2628 7.3688 8.5179 22.4593 + 22.5262 22.5855 22.6125 43.3810 43.8010 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.174284 0.252096 + 2 O -0.168136 0.736117 + 3 H 0.350029 -0.007545 + 4 H 0.106742 -0.007202 + 5 C -0.347594 0.022890 + 6 C -0.136920 0.000185 + 7 C -0.254681 -0.000391 + 8 C 0.022112 -0.000041 + 9 O -0.475884 0.000044 + 10 H 0.104400 -0.000548 + 11 H 0.113764 0.000353 + 12 H 0.070904 0.000880 + 13 H 0.103726 0.002993 + 14 H 0.110561 0.000153 + 15 H 0.088355 0.000013 + 16 H 0.086213 0.000000 + 17 H 0.094171 -0.000002 + 18 H 0.306523 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5648 Y -0.0155 Z 0.5249 + Tot 1.6505 + Quadrupole Moments (Debye-Ang) + XX -43.8422 XY 2.8517 YY -44.2205 + XZ -12.4610 YZ -2.3689 ZZ -42.3019 + Octopole Moments (Debye-Ang^2) + XXX -33.0990 XXY 1.2048 XYY 1.5352 + YYY -0.1372 XXZ 3.5406 XYZ 3.2090 + YYZ 1.8953 XZZ -7.8306 YZZ -2.0433 + ZZZ 6.5327 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1132.4186 XXXY 54.4776 XXYY -235.5190 + XYYY -7.9518 YYYY -326.6489 XXXZ -141.4261 + XXYZ -24.0448 XYYZ -7.8601 YYYZ -6.1606 + XXZZ -188.7843 XYZZ 3.0505 YYZZ -69.2421 + XZZZ -21.1212 YZZZ -12.2270 ZZZZ -123.2251 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0055452 0.0008128 -0.0018266 -0.0015981 0.0013701 0.0004933 + 2 -0.0015178 0.0085731 0.0009218 -0.0035819 0.0011913 0.0012630 + 3 0.0028256 -0.0045164 0.0014777 0.0005970 0.0001806 -0.0000054 + 7 8 9 10 11 12 + 1 -0.0004978 0.0000787 -0.0001495 -0.0026169 -0.0013461 -0.0000094 + 2 -0.0010515 0.0000049 0.0001479 -0.0028138 -0.0015225 -0.0010102 + 3 -0.0006785 0.0004757 0.0000640 -0.0000539 -0.0005552 0.0005887 + 13 14 15 16 17 18 + 1 -0.0011232 0.0005636 -0.0001559 0.0000639 0.0002424 0.0001535 + 2 -0.0006061 0.0000968 -0.0000340 0.0000678 0.0000150 -0.0001438 + 3 -0.0002973 0.0000356 0.0000980 -0.0001884 -0.0000372 -0.0000104 + Max gradient component = 8.573E-03 + RMS gradient = 1.865E-03 + Gradient time: CPU 98.46 s wall 6.19 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.604494 G.B = -0.010523 + IRC --- bisector search: b = 0.027894 E = -384.604465 G.B = 0.012303 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.270060424610108E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4782500517 -1.2574305620 0.4367689359 + 2 O -2.9216265374 -0.6209870523 -0.6190568097 + 3 H -3.0419815035 -0.9685637218 1.1722855638 + 4 H -1.7597624850 0.9416073666 -0.3318258662 + 5 C -0.9626607172 1.6058170186 -0.0156497335 + 6 C 0.2334492061 0.8071208563 0.4816088010 + 7 C 0.8306070063 -0.0957540587 -0.5909174611 + 8 C 2.0488355887 -0.8742925868 -0.1193347037 + 9 O 3.1213349213 -0.0459621648 0.2919760369 + 10 H -0.7117012771 2.2143185138 -0.8866181045 + 11 H -1.3679568224 2.2608479523 0.7574259840 + 12 H -0.0657693067 0.1845103072 1.3317723703 + 13 H 1.0072872277 1.4809627239 0.8559769968 + 14 H 0.0767520481 -0.8101853084 -0.9375285397 + 15 H 1.1056775233 0.5058718665 -1.4664595352 + 16 H 1.7911259717 -1.4747410841 0.7560461038 + 17 H 2.3766683664 -1.5672822002 -0.9040485463 + 18 H 3.4122960885 0.4666981457 -0.4637534489 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.55707218 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000118 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6412 shell pairs + There are 34748 function pairs ( 43728 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044957681 4.16e-05 + 2 -384.6045551764 8.12e-06 + 3 -384.6045580591 7.12e-06 + 4 -384.6045593334 2.14e-06 + 5 -384.6045595544 1.40e-06 + 6 -384.6045596535 3.98e-07 + 7 -384.6045596820 1.61e-07 + 8 -384.6045596862 5.62e-08 + 9 -384.6045596866 3.42e-08 + 10 -384.6045596869 2.26e-08 + 11 -384.6045596871 1.86e-08 + 12 -384.6045596874 1.28e-08 + 13 -384.6045596876 5.87e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 378.97s wall 24.00s + = 0.753985658 + SCF energy in the final basis set = -384.6045596876 + Total energy in the final basis set = -384.6045596876 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3828 -19.3442 -19.2403 -10.3195 -10.2715 -10.2699 -10.2603 -1.3251 + -1.1188 -0.9838 -0.8895 -0.8138 -0.7256 -0.6759 -0.6708 -0.6107 + -0.5874 -0.5810 -0.5541 -0.5296 -0.5092 -0.4913 -0.4485 -0.4356 + -0.4237 -0.4104 -0.3985 -0.3975 -0.3856 -0.3521 + -- Virtual -- + 0.0860 0.1125 0.1387 0.1523 0.1569 0.1748 0.1916 0.2037 + 0.2060 0.2102 0.2148 0.2233 0.2530 0.2653 0.2805 0.2982 + 0.3157 0.3216 0.3366 0.3501 0.3802 0.3893 0.4125 0.4374 + 0.4397 0.4523 0.4595 0.4674 0.4885 0.4982 0.5042 0.5096 + 0.5222 0.5252 0.5324 0.5389 0.5463 0.5559 0.5591 0.5735 + 0.5874 0.6058 0.6259 0.6351 0.6453 0.6549 0.6693 0.6924 + 0.7080 0.7211 0.7364 0.7585 0.7879 0.8479 0.8705 0.8882 + 0.9029 0.9162 0.9244 0.9452 0.9708 0.9798 1.0522 1.0771 + 1.0863 1.1170 1.1565 1.1972 1.2141 1.2238 1.2497 1.2569 + 1.2759 1.2943 1.2992 1.3279 1.3812 1.3849 1.4781 1.4892 + 1.5469 1.5581 1.5640 1.6035 1.6357 1.6469 1.6519 1.6563 + 1.6726 1.6902 1.6964 1.7006 1.7240 1.7517 1.8005 1.8120 + 1.8479 1.8596 1.8758 1.9021 1.9155 1.9306 1.9603 1.9773 + 1.9910 2.0264 2.0393 2.0551 2.0694 2.1163 2.1501 2.1548 + 2.1716 2.1766 2.1901 2.2230 2.2749 2.3069 2.3208 2.3357 + 2.3791 2.3920 2.3963 2.4148 2.4326 2.4569 2.4867 2.5147 + 2.5273 2.5457 2.5723 2.5743 2.5858 2.6086 2.6278 2.6568 + 2.6742 2.6879 2.7071 2.7437 2.7474 2.7572 2.7669 2.7774 + 2.7847 2.7940 2.8163 2.8429 2.8615 2.8827 2.8999 2.9159 + 2.9605 3.0032 3.0175 3.0317 3.0730 3.1112 3.1508 3.1585 + 3.1819 3.2015 3.2361 3.2412 3.2619 3.3118 3.3238 3.3414 + 3.3518 3.3928 3.4032 3.4320 3.4569 3.4789 3.5356 3.5446 + 3.5724 3.5871 3.6077 3.6338 3.6764 3.6946 3.7683 3.7818 + 3.8240 3.8370 3.9206 3.9563 3.9805 3.9999 4.0362 4.0576 + 4.1165 4.1700 4.2204 4.2670 4.2971 4.3895 4.4086 4.4836 + 4.5392 4.6170 4.6362 4.6703 4.6958 4.7127 4.7507 4.7786 + 4.7819 4.8097 4.8299 4.8744 4.9695 4.9835 5.1300 5.1661 + 5.1741 5.3567 5.3587 5.4437 5.5673 5.5918 5.6155 5.8430 + 5.8807 6.0143 6.0784 6.1854 6.2215 6.2387 6.3728 6.3935 + 6.3989 6.4275 6.4481 6.4859 6.5529 6.7851 6.8317 6.8796 + 7.0677 7.0868 7.2426 7.2715 7.3672 8.5330 22.4590 22.5254 + 22.5849 22.6131 43.3765 43.7886 43.8755 + + Beta MOs + -- Occupied -- +-19.3753 -19.3259 -19.2403 -10.3195 -10.2715 -10.2699 -10.2599 -1.2967 + -1.1188 -0.9403 -0.8892 -0.8133 -0.7250 -0.6750 -0.6545 -0.5810 + -0.5736 -0.5588 -0.5301 -0.5280 -0.5045 -0.4878 -0.4459 -0.4335 + -0.4230 -0.4031 -0.3949 -0.3768 -0.3522 + -- Virtual -- + -0.0509 0.0881 0.1127 0.1397 0.1527 0.1576 0.1815 0.1974 + 0.2040 0.2080 0.2139 0.2151 0.2239 0.2535 0.2691 0.2813 + 0.2989 0.3172 0.3217 0.3377 0.3519 0.3808 0.3903 0.4127 + 0.4377 0.4442 0.4546 0.4604 0.4680 0.4905 0.5024 0.5059 + 0.5126 0.5230 0.5261 0.5336 0.5417 0.5472 0.5568 0.5606 + 0.5743 0.5883 0.6070 0.6290 0.6405 0.6478 0.6560 0.6701 + 0.6932 0.7150 0.7216 0.7375 0.7596 0.7898 0.8489 0.8756 + 0.8897 0.9035 0.9181 0.9253 0.9471 0.9712 0.9806 1.0528 + 1.0775 1.0872 1.1187 1.1581 1.1988 1.2151 1.2255 1.2514 + 1.2587 1.2767 1.2967 1.3001 1.3431 1.3825 1.3956 1.4785 + 1.5027 1.5478 1.5642 1.5817 1.6064 1.6368 1.6476 1.6550 + 1.6568 1.6737 1.6923 1.6973 1.7027 1.7249 1.7521 1.8062 + 1.8122 1.8490 1.8615 1.8797 1.9037 1.9228 1.9308 1.9615 + 1.9780 1.9912 2.0269 2.0402 2.0574 2.0723 2.1256 2.1546 + 2.1610 2.1775 2.1840 2.2052 2.2290 2.2765 2.3102 2.3226 + 2.3361 2.3842 2.3926 2.3975 2.4152 2.4354 2.4579 2.4873 + 2.5157 2.5296 2.5460 2.5737 2.5758 2.6106 2.6162 2.6354 + 2.6584 2.6754 2.6896 2.7076 2.7475 2.7532 2.7598 2.7685 + 2.7790 2.7929 2.7944 2.8184 2.8441 2.8786 2.8871 2.9043 + 2.9347 2.9616 3.0105 3.0252 3.0362 3.0854 3.1132 3.1551 + 3.1602 3.1825 3.2052 3.2364 3.2422 3.2621 3.3121 3.3244 + 3.3417 3.3520 3.3929 3.4034 3.4322 3.4570 3.4792 3.5361 + 3.5449 3.5726 3.5874 3.6079 3.6342 3.6768 3.6951 3.7719 + 3.7858 3.8242 3.8373 3.9211 3.9565 3.9807 4.0000 4.0364 + 4.0580 4.1166 4.1703 4.2206 4.2674 4.3119 4.3897 4.4090 + 4.4840 4.5398 4.6174 4.6366 4.6710 4.7072 4.7292 4.7510 + 4.7802 4.8021 4.8221 4.8311 4.9082 4.9699 4.9936 5.1304 + 5.2142 5.2254 5.3567 5.3838 5.4437 5.5673 5.6152 5.6415 + 5.8431 5.8807 6.0143 6.1004 6.2306 6.2533 6.2771 6.3984 + 6.4217 6.4347 6.4679 6.4748 6.5263 6.5530 6.7851 6.8468 + 6.8796 7.0678 7.1222 7.2426 7.2816 7.3825 8.5492 22.4593 + 22.5256 22.5849 22.6131 43.3905 43.8020 43.8757 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.169975 0.256261 + 2 O -0.170792 0.732750 + 3 H 0.348997 -0.007593 + 4 H 0.107013 -0.006930 + 5 C -0.347410 0.021960 + 6 C -0.137359 0.000112 + 7 C -0.254633 -0.000385 + 8 C 0.022178 -0.000037 + 9 O -0.475859 0.000043 + 10 H 0.104002 -0.000550 + 11 H 0.113572 0.000361 + 12 H 0.071074 0.000915 + 13 H 0.103544 0.002919 + 14 H 0.110265 0.000158 + 15 H 0.088509 0.000014 + 16 H 0.086063 -0.000000 + 17 H 0.094317 -0.000002 + 18 H 0.306491 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5628 Y -0.0290 Z 0.5349 + Tot 1.6521 + Quadrupole Moments (Debye-Ang) + XX -43.8626 XY 2.8772 YY -44.2029 + XZ -12.4939 YZ -2.3746 ZZ -42.3090 + Octopole Moments (Debye-Ang^2) + XXX -33.0113 XXY 1.1310 XYY 1.4731 + YYY -0.1937 XXZ 3.6083 XYZ 3.2313 + YYZ 1.8995 XZZ -7.7811 YZZ -2.0424 + ZZZ 6.5141 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1132.9658 XXXY 54.5938 XXYY -235.2964 + XYYY -7.8414 YYYY -326.3437 XXXZ -141.5892 + XXYZ -24.1124 XYYZ -7.8709 YYYZ -6.2051 + XXZZ -188.9409 XYZZ 3.0188 YYZZ -69.1921 + XZZZ -21.0332 YZZZ -12.2661 ZZZZ -123.0195 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0008507 0.0034256 0.0002586 0.0003150 -0.0012074 -0.0002850 + 2 0.0032229 0.0049331 -0.0001959 -0.0020085 -0.0016580 -0.0006646 + 3 -0.0005795 0.0014074 -0.0010299 0.0013140 0.0001051 0.0000458 + 7 8 9 10 11 12 + 1 0.0000447 0.0000208 -0.0001437 -0.0022084 -0.0014184 0.0001829 + 2 -0.0000015 0.0000266 0.0002046 -0.0019113 -0.0010725 -0.0003493 + 3 0.0001438 -0.0000472 0.0001194 -0.0010975 -0.0002323 -0.0001012 + 13 14 15 16 17 18 + 1 -0.0001737 0.0000537 -0.0001102 0.0000169 0.0002447 0.0001332 + 2 0.0000729 -0.0003332 -0.0000899 -0.0000533 0.0000383 -0.0001606 + 3 0.0000697 -0.0001467 -0.0000627 0.0000297 0.0000780 -0.0000157 + Max gradient component = 4.933E-03 + RMS gradient = 1.177E-03 + Gradient time: CPU 98.65 s wall 6.20 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 12 E= -384.604560 |G|= 0.008649 S_lin= 1.2251 S_tot= 1.3663 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4860573469 -1.2870098635 0.4420874656 + 2 O -2.9530659732 -0.6662623844 -0.6319733000 + 3 H -3.0443550480 -0.9667657178 1.1817380765 + 4 H -1.7626537102 0.9600405658 -0.3438853278 + 5 C -0.9515797126 1.6210335694 -0.0166139159 + 6 C 0.2360648397 0.8132200758 0.4811885400 + 7 C 0.8301968760 -0.0957401625 -0.5922369536 + 8 C 2.0486448372 -0.8745371276 -0.1189011955 + 9 O 3.1226535515 -0.0478401702 0.2908799043 + 10 H -0.6914325643 2.2318605134 -0.8765452998 + 11 H -1.3549392073 2.2706915869 0.7595580333 + 12 H -0.0674474878 0.1877159686 1.3327011624 + 13 H 1.0088818422 1.4802936466 0.8553375798 + 14 H 0.0762587405 -0.8071270559 -0.9361819409 + 15 H 1.1066885386 0.5066966735 -1.4658840221 + 16 H 1.7909705346 -1.4742519021 0.7557733369 + 17 H 2.3744226673 -1.5676338691 -0.9047647269 + 18 H 3.4110738699 0.4681716649 -0.4636093725 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.20184918 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6400 shell pairs + There are 34638 function pairs ( 43561 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044753536 1.23e-04 + 2 -384.6051966951 2.71e-05 + 3 -384.6052558625 1.99e-05 + 4 -384.6052693482 9.20e-06 + 5 -384.6052745110 4.95e-06 + 6 -384.6052769071 2.01e-06 + 7 -384.6052786693 1.43e-06 + 8 -384.6052799245 1.10e-06 + 9 -384.6052810351 8.11e-07 + 10 -384.6052817639 4.00e-07 + 11 -384.6052819258 1.87e-07 + 12 -384.6052819339 6.91e-08 + 13 -384.6052819348 2.66e-08 + 14 -384.6052819349 9.64e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 435.75s wall 28.00s + = 0.754078150 + SCF energy in the final basis set = -384.6052819349 + Total energy in the final basis set = -384.6052819349 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3465 -19.2405 -10.3197 -10.2716 -10.2702 -10.2617 -1.3149 + -1.1191 -0.9838 -0.8896 -0.8142 -0.7257 -0.6758 -0.6667 -0.6056 + -0.5843 -0.5811 -0.5547 -0.5297 -0.5100 -0.4916 -0.4490 -0.4360 + -0.4237 -0.4112 -0.4004 -0.3983 -0.3890 -0.3522 + -- Virtual -- + 0.0837 0.1124 0.1378 0.1519 0.1561 0.1680 0.1890 0.2032 + 0.2050 0.2095 0.2149 0.2232 0.2510 0.2603 0.2795 0.2974 + 0.3139 0.3215 0.3353 0.3485 0.3797 0.3883 0.4123 0.4359 + 0.4385 0.4515 0.4587 0.4670 0.4876 0.4970 0.5039 0.5096 + 0.5210 0.5253 0.5318 0.5373 0.5463 0.5556 0.5589 0.5730 + 0.5864 0.6055 0.6257 0.6336 0.6434 0.6536 0.6685 0.6912 + 0.7038 0.7196 0.7349 0.7549 0.7849 0.8471 0.8625 0.8885 + 0.9012 0.9146 0.9246 0.9422 0.9703 0.9788 1.0521 1.0772 + 1.0852 1.1195 1.1543 1.1969 1.2129 1.2218 1.2476 1.2538 + 1.2747 1.2921 1.2991 1.3243 1.3767 1.3826 1.4768 1.4845 + 1.5472 1.5588 1.5627 1.6001 1.6328 1.6466 1.6499 1.6551 + 1.6726 1.6884 1.6955 1.7012 1.7228 1.7512 1.7961 1.8115 + 1.8466 1.8569 1.8694 1.8978 1.9086 1.9294 1.9577 1.9753 + 1.9889 2.0247 2.0373 2.0537 2.0669 2.1099 2.1369 2.1525 + 2.1687 2.1720 2.1840 2.2198 2.2737 2.3036 2.3197 2.3351 + 2.3725 2.3911 2.3942 2.4142 2.4323 2.4527 2.4829 2.5121 + 2.5269 2.5429 2.5697 2.5740 2.5800 2.5978 2.6275 2.6554 + 2.6736 2.6850 2.7066 2.7283 2.7472 2.7563 2.7657 2.7753 + 2.7813 2.7916 2.8159 2.8407 2.8488 2.8791 2.8924 2.9047 + 2.9599 2.9993 3.0154 3.0283 3.0688 3.1111 3.1476 3.1588 + 3.1807 3.1968 3.2356 3.2387 3.2610 3.3101 3.3207 3.3405 + 3.3509 3.3920 3.4031 3.4309 3.4569 3.4768 3.5351 3.5432 + 3.5707 3.5849 3.6057 3.6325 3.6739 3.6922 3.7570 3.7773 + 3.8224 3.8362 3.9196 3.9568 3.9810 3.9989 4.0354 4.0571 + 4.1168 4.1680 4.2206 4.2640 4.2739 4.3894 4.4061 4.4875 + 4.5305 4.6130 4.6343 4.6676 4.6949 4.7135 4.7511 4.7797 + 4.7928 4.8083 4.8279 4.8663 4.9682 4.9779 5.1279 5.1655 + 5.1743 5.3517 5.3562 5.4431 5.5671 5.5717 5.5883 5.8436 + 5.8806 6.0143 6.0339 6.1506 6.2040 6.2181 6.3576 6.3714 + 6.3986 6.4218 6.4408 6.4673 6.5525 6.7847 6.8203 6.8791 + 7.0597 7.0677 7.2334 7.2429 7.3415 8.4766 22.4559 22.5243 + 22.5853 22.6112 43.3424 43.7822 43.8750 + + Beta MOs + -- Occupied -- +-19.3758 -19.3281 -19.2405 -10.3197 -10.2716 -10.2702 -10.2614 -1.2864 + -1.1191 -0.9393 -0.8893 -0.8137 -0.7252 -0.6753 -0.6509 -0.5810 + -0.5706 -0.5582 -0.5299 -0.5248 -0.5046 -0.4881 -0.4469 -0.4342 + -0.4229 -0.4034 -0.3954 -0.3789 -0.3523 + -- Virtual -- + -0.0537 0.0860 0.1125 0.1392 0.1522 0.1574 0.1783 0.1935 + 0.2036 0.2064 0.2111 0.2151 0.2236 0.2521 0.2637 0.2801 + 0.2981 0.3151 0.3216 0.3364 0.3497 0.3802 0.3892 0.4126 + 0.4365 0.4428 0.4533 0.4599 0.4677 0.4901 0.5010 0.5053 + 0.5118 0.5219 0.5264 0.5327 0.5397 0.5473 0.5564 0.5603 + 0.5737 0.5873 0.6069 0.6291 0.6391 0.6458 0.6546 0.6693 + 0.6921 0.7106 0.7200 0.7362 0.7562 0.7868 0.8485 0.8682 + 0.8898 0.9016 0.9165 0.9253 0.9438 0.9706 0.9795 1.0526 + 1.0775 1.0860 1.1209 1.1559 1.1984 1.2139 1.2236 1.2488 + 1.2560 1.2757 1.2946 1.3001 1.3387 1.3819 1.3895 1.4777 + 1.4989 1.5479 1.5635 1.5837 1.6023 1.6341 1.6470 1.6524 + 1.6555 1.6736 1.6898 1.6964 1.7035 1.7237 1.7515 1.8024 + 1.8117 1.8478 1.8594 1.8721 1.9010 1.9147 1.9297 1.9590 + 1.9759 1.9890 2.0251 2.0383 2.0556 2.0694 2.1227 2.1452 + 2.1560 2.1717 2.1783 2.1987 2.2250 2.2749 2.3075 2.3213 + 2.3354 2.3777 2.3914 2.3952 2.4147 2.4337 2.4541 2.4835 + 2.5129 2.5293 2.5435 2.5719 2.5753 2.6029 2.6095 2.6333 + 2.6570 2.6749 2.6865 2.7070 2.7386 2.7477 2.7589 2.7667 + 2.7766 2.7897 2.7924 2.8177 2.8432 2.8663 2.8858 2.9007 + 2.9158 2.9613 3.0084 3.0259 3.0285 3.0822 3.1131 3.1522 + 3.1598 3.1812 3.1988 3.2359 3.2394 3.2613 3.3103 3.3212 + 3.3408 3.3511 3.3921 3.4033 3.4312 3.4570 3.4771 3.5356 + 3.5435 3.5709 3.5852 3.6058 3.6328 3.6743 3.6926 3.7630 + 3.7786 3.8226 3.8364 3.9199 3.9569 3.9811 3.9990 4.0356 + 4.0574 4.1168 4.1683 4.2208 4.2650 4.2885 4.3896 4.4064 + 4.4878 4.5311 4.6136 4.6347 4.6687 4.7042 4.7312 4.7517 + 4.7801 4.8143 4.8202 4.8291 4.9001 4.9686 4.9886 5.1284 + 5.2146 5.2260 5.3562 5.3763 5.4431 5.5672 5.5950 5.6143 + 5.8436 5.8806 6.0143 6.0555 6.1954 6.2196 6.2730 6.3983 + 6.4077 6.4189 6.4607 6.4647 6.5062 6.5526 6.7848 6.8361 + 6.8791 7.0674 7.0963 7.2421 7.2452 7.3562 8.4925 22.4561 + 22.5245 22.5853 22.6113 43.3569 43.7953 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.176216 0.251699 + 2 O -0.166246 0.740982 + 3 H 0.351039 -0.007751 + 4 H 0.104280 -0.006538 + 5 C -0.347444 0.018355 + 6 C -0.137433 0.000192 + 7 C -0.254828 -0.000381 + 8 C 0.022542 -0.000031 + 9 O -0.475885 0.000036 + 10 H 0.105152 -0.000461 + 11 H 0.114043 0.000356 + 12 H 0.070768 0.000882 + 13 H 0.103796 0.002520 + 14 H 0.111184 0.000124 + 15 H 0.088290 0.000017 + 16 H 0.086404 -0.000002 + 17 H 0.094036 -0.000001 + 18 H 0.306519 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5216 Y 0.0659 Z 0.5421 + Tot 1.6167 + Quadrupole Moments (Debye-Ang) + XX -44.0744 XY 2.6861 YY -44.2891 + XZ -12.4938 YZ -2.3830 ZZ -42.2959 + Octopole Moments (Debye-Ang^2) + XXX -32.0315 XXY 2.1686 XYY 2.0843 + YYY 1.0145 XXZ 3.7716 XYZ 3.2432 + YYZ 1.9437 XZZ -7.6934 YZZ -1.7290 + ZZZ 6.7541 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1143.2694 XXXY 48.8341 XXYY -238.7886 + XYYY -12.3552 YYYY -333.1347 XXXZ -142.1401 + XXYZ -24.3100 XYYZ -8.0360 YYYZ -6.3679 + XXZZ -189.9587 XYZZ 1.6439 YYZZ -70.5143 + XZZZ -21.8137 YZZZ -12.5579 ZZZZ -123.6686 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0111473 -0.0025088 -0.0053395 -0.0045032 0.0053216 0.0017234 + 2 -0.0069947 0.0101674 0.0030556 -0.0051904 0.0052042 0.0043501 + 3 0.0035066 -0.0096278 0.0058309 -0.0006853 0.0002197 -0.0000502 + 7 8 9 10 11 12 + 1 -0.0011000 0.0002326 -0.0000550 -0.0026529 -0.0008442 -0.0002811 + 2 -0.0023086 -0.0001591 0.0000264 -0.0036711 -0.0017973 -0.0019197 + 3 -0.0021014 0.0011027 0.0000313 0.0017059 -0.0008901 0.0016659 + 13 14 15 16 17 18 + 1 -0.0026461 0.0011864 -0.0002145 0.0001631 0.0001768 0.0001941 + 2 -0.0016231 0.0006671 -0.0000443 0.0002340 0.0000580 -0.0000545 + 3 -0.0009835 0.0003479 0.0005210 -0.0004552 -0.0001329 -0.0000055 + Max gradient component = 1.115E-02 + RMS gradient = 3.456E-03 + Gradient time: CPU 96.91 s wall 6.09 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.604560 |G| = 0.008649 G.D1 = -0.008649 + IRC --- Point 2 E = -384.605282 |G| = 0.025396 G.D1 = -0.001056 + IRC --- Angle(G1/G2) = 87.62 Deg. Curvature = 0.0506 + IRC --- Minimum along SD direction = 0.170865 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.207674 + IRC --- chosen bisector length : B_len = 0.103837 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4995743879 -1.2612891274 0.4339481928 + 2 O -2.9334255139 -0.6595139620 -0.6104689981 + 3 H -3.0348238902 -0.9724399627 1.1678994902 + 4 H -1.7541706847 0.9589353182 -0.3367846673 + 5 C -0.9654365820 1.6052923867 -0.0164751470 + 6 C 0.2320636784 0.8033722176 0.4814771517 + 7 C 0.8321210599 -0.0921393367 -0.5882931477 + 8 C 2.0483767341 -0.8741661612 -0.1208412585 + 9 O 3.1220801498 -0.0469424911 0.2913790067 + 10 H -0.6974210922 2.2288265321 -0.8842476848 + 11 H -1.3601287907 2.2685786048 0.7598830160 + 12 H -0.0661691471 0.1891132365 1.3296333296 + 13 H 1.0122197420 1.4831646396 0.8571942404 + 14 H 0.0746513914 -0.8096987782 -0.9373989603 + 15 H 1.1065182134 0.5063535368 -1.4669859193 + 16 H 1.7907934427 -1.4748621203 0.7566210577 + 17 H 2.3752692030 -1.5675486401 -0.9041988783 + 18 H 3.4113817212 0.4675201195 -0.4636727799 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.74810689 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000119 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6404 shell pairs + There are 34648 function pairs ( 43572 Cartesian) + Smallest overlap matrix eigenvalue = 1.92E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6016833660 2.38e-04 + 2 -384.6035870443 5.29e-05 + 3 -384.6036650301 5.06e-05 + 4 -384.6037265729 1.28e-05 + 5 -384.6037334447 6.72e-06 + 6 -384.6037358455 1.98e-06 + 7 -384.6037365655 9.52e-07 + 8 -384.6037367957 4.41e-07 + 9 -384.6037368599 3.62e-07 + 10 -384.6037369201 2.89e-07 + 11 -384.6037370000 1.92e-07 + 12 -384.6037370382 6.93e-08 + 13 -384.6037370415 2.41e-08 + 14 -384.6037370416 9.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 441.78s wall 32.00s + = 0.753859640 + SCF energy in the final basis set = -384.6037370416 + Total energy in the final basis set = -384.6037370416 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3830 -19.3393 -19.2404 -10.3198 -10.2720 -10.2703 -10.2607 -1.3445 + -1.1189 -0.9837 -0.8901 -0.8139 -0.7261 -0.6791 -0.6749 -0.6181 + -0.5929 -0.5811 -0.5549 -0.5300 -0.5094 -0.4918 -0.4488 -0.4351 + -0.4238 -0.4082 -0.3976 -0.3926 -0.3836 -0.3525 + -- Virtual -- + 0.0891 0.1124 0.1388 0.1525 0.1571 0.1815 0.1972 0.2027 + 0.2074 0.2142 0.2156 0.2239 0.2533 0.2668 0.2806 0.2979 + 0.3164 0.3215 0.3356 0.3497 0.3791 0.3893 0.4123 0.4378 + 0.4416 0.4534 0.4611 0.4673 0.4888 0.4997 0.5042 0.5095 + 0.5228 0.5237 0.5322 0.5405 0.5453 0.5556 0.5585 0.5725 + 0.5858 0.6055 0.6265 0.6348 0.6444 0.6537 0.6702 0.6916 + 0.7068 0.7204 0.7366 0.7572 0.7858 0.8468 0.8670 0.8870 + 0.9017 0.9157 0.9230 0.9441 0.9712 0.9791 1.0516 1.0773 + 1.0850 1.1179 1.1553 1.1970 1.2138 1.2231 1.2501 1.2640 + 1.2758 1.2952 1.3001 1.3330 1.3818 1.3867 1.4773 1.4845 + 1.5468 1.5629 1.5662 1.6046 1.6383 1.6445 1.6485 1.6567 + 1.6697 1.6853 1.6962 1.6998 1.7227 1.7511 1.7988 1.8113 + 1.8474 1.8620 1.8850 1.9036 1.9276 1.9301 1.9579 1.9766 + 1.9905 2.0267 2.0372 2.0544 2.0714 2.1170 2.1488 2.1559 + 2.1711 2.1859 2.2021 2.2210 2.2742 2.3061 2.3200 2.3350 + 2.3881 2.3922 2.3990 2.4160 2.4342 2.4558 2.4849 2.5125 + 2.5267 2.5451 2.5726 2.5742 2.5842 2.6205 2.6260 2.6543 + 2.6721 2.6930 2.7070 2.7475 2.7529 2.7628 2.7738 2.7790 + 2.7895 2.7953 2.8173 2.8401 2.8672 2.8921 2.8993 2.9360 + 2.9611 3.0031 3.0248 3.0302 3.0719 3.1128 3.1508 3.1589 + 3.1841 3.2003 3.2346 3.2406 3.2627 3.3118 3.3247 3.3422 + 3.3535 3.3918 3.4036 3.4339 3.4553 3.4755 3.5379 3.5432 + 3.5673 3.5908 3.6092 3.6340 3.6757 3.6947 3.7721 3.7994 + 3.8246 3.8362 3.9197 3.9556 3.9785 4.0018 4.0355 4.0569 + 4.1150 4.1692 4.2186 4.2699 4.3353 4.3889 4.4104 4.4684 + 4.5490 4.6166 4.6382 4.6732 4.6954 4.7187 4.7480 4.7606 + 4.7799 4.8111 4.8319 4.8924 4.9710 5.0000 5.1298 5.1598 + 5.1777 5.3567 5.3689 5.4436 5.5670 5.6273 5.6705 5.8421 + 5.8797 6.0138 6.1541 6.2219 6.2484 6.2962 6.3887 6.3981 + 6.4054 6.4396 6.4539 6.5096 6.5526 6.7854 6.8537 6.8791 + 7.0679 7.1375 7.2425 7.3413 7.4115 8.6297 22.4574 22.5215 + 22.5820 22.6152 43.4019 43.7841 43.8756 + + Beta MOs + -- Occupied -- +-19.3752 -19.3213 -19.2404 -10.3198 -10.2720 -10.2703 -10.2604 -1.3162 + -1.1189 -0.9416 -0.8899 -0.8135 -0.7256 -0.6751 -0.6605 -0.5811 + -0.5775 -0.5608 -0.5337 -0.5297 -0.5057 -0.4893 -0.4465 -0.4339 + -0.4234 -0.4038 -0.3948 -0.3717 -0.3526 + -- Virtual -- + -0.0444 0.0909 0.1125 0.1394 0.1529 0.1574 0.1835 0.2000 + 0.2030 0.2080 0.2145 0.2217 0.2293 0.2539 0.2712 0.2816 + 0.2986 0.3180 0.3215 0.3368 0.3516 0.3796 0.3903 0.4124 + 0.4384 0.4453 0.4562 0.4616 0.4678 0.4902 0.5029 0.5061 + 0.5139 0.5236 0.5245 0.5337 0.5431 0.5462 0.5566 0.5600 + 0.5734 0.5868 0.6067 0.6292 0.6409 0.6468 0.6547 0.6709 + 0.6925 0.7132 0.7209 0.7381 0.7587 0.7876 0.8479 0.8723 + 0.8883 0.9022 0.9175 0.9238 0.9459 0.9717 0.9798 1.0521 + 1.0776 1.0858 1.1196 1.1568 1.1986 1.2149 1.2249 1.2520 + 1.2656 1.2765 1.2976 1.3009 1.3468 1.3831 1.3999 1.4781 + 1.4975 1.5474 1.5642 1.5886 1.6073 1.6392 1.6453 1.6521 + 1.6571 1.6709 1.6873 1.6971 1.7013 1.7234 1.7514 1.8051 + 1.8115 1.8482 1.8633 1.8906 1.9041 1.9297 1.9351 1.9595 + 1.9771 1.9907 2.0271 2.0381 2.0567 2.0737 2.1280 2.1529 + 2.1583 2.1756 2.1947 2.2137 2.2339 2.2755 2.3094 2.3218 + 2.3353 2.3910 2.3932 2.4015 2.4170 2.4361 2.4567 2.4855 + 2.5132 2.5291 2.5455 2.5742 2.5754 2.6099 2.6258 2.6358 + 2.6559 2.6736 2.6945 2.7076 2.7478 2.7541 2.7650 2.7773 + 2.7849 2.7949 2.7972 2.8201 2.8415 2.8841 2.8962 2.9090 + 2.9534 2.9619 3.0096 3.0290 3.0394 3.0827 3.1146 3.1555 + 3.1608 3.1845 3.2033 3.2348 3.2417 3.2630 3.3120 3.3252 + 3.3426 3.3537 3.3919 3.4037 3.4341 3.4554 3.4758 3.5384 + 3.5435 3.5675 3.5911 3.6094 3.6343 3.6760 3.6951 3.7726 + 3.8071 3.8249 3.8365 3.9200 3.9557 3.9787 4.0019 4.0357 + 4.0571 4.1151 4.1694 4.2187 4.2701 4.3496 4.3891 4.4109 + 4.4686 4.5495 4.6174 4.6384 4.6742 4.7065 4.7342 4.7490 + 4.7783 4.7835 4.8257 4.8331 4.9241 4.9716 5.0106 5.1302 + 5.2065 5.2279 5.3568 5.3953 5.4436 5.5671 5.6511 5.6969 + 5.8421 5.8797 6.0138 6.1799 6.2749 6.2938 6.3146 6.3983 + 6.4311 6.4475 6.4839 6.4891 6.5380 6.5528 6.7854 6.8679 + 6.8791 7.0679 7.1720 7.2425 7.3491 7.4285 8.6468 22.4576 + 22.5217 22.5820 22.6152 43.4158 43.7974 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.153728 0.270057 + 2 O -0.179825 0.723479 + 3 H 0.344131 -0.007482 + 4 H 0.107036 -0.005635 + 5 C -0.346268 0.016508 + 6 C -0.139637 -0.000099 + 7 C -0.254665 -0.000334 + 8 C 0.022799 -0.000024 + 9 O -0.475712 0.000033 + 10 H 0.102666 -0.000509 + 11 H 0.113114 0.000394 + 12 H 0.072147 0.001024 + 13 H 0.102727 0.002430 + 14 H 0.109234 0.000139 + 15 H 0.089194 0.000021 + 16 H 0.085493 -0.000003 + 17 H 0.094965 -0.000002 + 18 H 0.306327 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5284 Y -0.0342 Z 0.5784 + Tot 1.6346 + Quadrupole Moments (Debye-Ang) + XX -44.0723 XY 2.8703 YY -44.1734 + XZ -12.6234 YZ -2.4002 ZZ -42.3296 + Octopole Moments (Debye-Ang^2) + XXX -32.0238 XXY 1.3543 XYY 1.5283 + YYY 0.1911 XXZ 3.9141 XYZ 3.3342 + YYZ 1.9394 XZZ -7.4988 YZZ -1.8808 + ZZZ 6.5223 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1141.0505 XXXY 52.0568 XXYY -236.1057 + XYYY -9.7341 YYYY -328.3539 XXXZ -142.2930 + XXYZ -24.4688 XYYZ -8.0018 YYYZ -6.4044 + XXZZ -190.2253 XYZZ 2.1666 YYZZ -69.6436 + XZZZ -20.9257 YZZZ -12.5306 ZZZZ -122.4423 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0206879 0.0130894 0.0114255 0.0086209 -0.0123001 -0.0038645 + 2 0.0228496 -0.0093845 -0.0066173 0.0050399 -0.0135706 -0.0086581 + 3 -0.0092866 0.0237499 -0.0146790 0.0043692 -0.0003497 0.0002037 + 7 8 9 10 11 12 + 1 0.0025827 -0.0001451 -0.0001410 -0.0001076 -0.0014103 0.0010543 + 2 0.0043884 0.0000838 0.0004168 0.0021305 0.0009268 0.0024641 + 3 0.0036435 -0.0023402 0.0002530 -0.0052566 0.0010947 -0.0030113 + 13 14 15 16 17 18 + 1 0.0039029 -0.0021769 0.0000789 -0.0001709 0.0002163 0.0000335 + 2 0.0029951 -0.0021390 -0.0003266 -0.0005570 0.0001991 -0.0002410 + 3 0.0015875 -0.0008894 -0.0007148 0.0009622 0.0006247 0.0000391 + Max gradient component = 2.375E-02 + RMS gradient = 7.367E-03 + Gradient time: CPU 97.13 s wall 10.74 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.605282 G.B = -0.017580 + IRC --- bisector search: b = 0.103837 E = -384.603737 G.B = 0.049366 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 2.812057402602055E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4897179530 -1.2800443239 0.4398832352 + 2 O -2.9477470587 -0.6644348161 -0.6261496305 + 3 H -3.0417738755 -0.9683023837 1.1779903914 + 4 H -1.7603563868 0.9597412491 -0.3419623684 + 5 C -0.9553323491 1.6167706342 -0.0165763353 + 6 C 0.2349812686 0.8105531364 0.4812667002 + 7 C 0.8307179723 -0.0947650079 -0.5911689151 + 8 C 2.0485722311 -0.8744366646 -0.1194265920 + 9 O 3.1224982662 -0.0475970660 0.2910150683 + 10 H -0.6930543425 2.2310388683 -0.8786312148 + 11 H -1.3563446200 2.2701193614 0.7596460432 + 12 H -0.0671012950 0.1880943686 1.3318703499 + 13 H 1.0097857928 1.4810711522 0.8558403898 + 14 H 0.0758234476 -0.8078235147 -0.9365115270 + 15 H 1.1066424121 0.5066037472 -1.4661824314 + 16 H 1.7909225756 -1.4744171578 0.7560029117 + 17 H 2.3746519212 -1.5676107879 -0.9046114871 + 18 H 3.4111572404 0.4679952171 -0.4636265441 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.61393214 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6044364813 1.76e-04 + 2 -384.6054583007 3.90e-05 + 3 -384.6054977897 3.87e-05 + 4 -384.6055337819 1.01e-05 + 5 -384.6055379444 5.01e-06 + 6 -384.6055393594 1.51e-06 + 7 -384.6055397861 7.51e-07 + 8 -384.6055399289 3.38e-07 + 9 -384.6055399638 2.69e-07 + 10 -384.6055399944 2.17e-07 + 11 -384.6055400348 1.60e-07 + 12 -384.6055400642 6.74e-08 + 13 -384.6055400684 2.46e-08 + 14 -384.6055400687 9.78e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 438.49s wall 32.00s + = 0.754017195 + SCF energy in the final basis set = -384.6055400687 + Total energy in the final basis set = -384.6055400687 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3446 -19.2405 -10.3197 -10.2717 -10.2703 -10.2614 -1.3227 + -1.1190 -0.9836 -0.8897 -0.8141 -0.7258 -0.6758 -0.6699 -0.6088 + -0.5866 -0.5811 -0.5548 -0.5298 -0.5098 -0.4917 -0.4489 -0.4358 + -0.4238 -0.4103 -0.3986 -0.3979 -0.3878 -0.3523 + -- Virtual -- + 0.0853 0.1124 0.1383 0.1521 0.1567 0.1734 0.1906 0.2031 + 0.2055 0.2097 0.2148 0.2232 0.2518 0.2618 0.2798 0.2976 + 0.3145 0.3215 0.3354 0.3487 0.3795 0.3886 0.4123 0.4369 + 0.4391 0.4520 0.4593 0.4670 0.4881 0.4977 0.5039 0.5095 + 0.5217 0.5247 0.5319 0.5380 0.5460 0.5557 0.5587 0.5728 + 0.5862 0.6055 0.6260 0.6338 0.6437 0.6537 0.6690 0.6913 + 0.7046 0.7198 0.7354 0.7555 0.7852 0.8471 0.8637 0.8881 + 0.9014 0.9149 0.9241 0.9426 0.9705 0.9789 1.0520 1.0772 + 1.0852 1.1191 1.1546 1.1969 1.2134 1.2221 1.2485 1.2560 + 1.2751 1.2929 1.2993 1.3265 1.3784 1.3832 1.4770 1.4843 + 1.5471 1.5605 1.5630 1.6013 1.6343 1.6462 1.6496 1.6555 + 1.6719 1.6877 1.6957 1.7007 1.7227 1.7511 1.7969 1.8114 + 1.8471 1.8587 1.8736 1.9003 1.9132 1.9295 1.9578 1.9757 + 1.9894 2.0252 2.0373 2.0540 2.0682 2.1120 2.1412 2.1535 + 2.1692 2.1762 2.1874 2.2201 2.2738 2.3044 2.3201 2.3351 + 2.3771 2.3913 2.3947 2.4146 2.4331 2.4533 2.4835 2.5123 + 2.5269 2.5435 2.5705 2.5742 2.5813 2.6039 2.6272 2.6552 + 2.6732 2.6869 2.7067 2.7387 2.7474 2.7559 2.7662 2.7757 + 2.7832 2.7925 2.8161 2.8410 2.8542 2.8836 2.8954 2.9091 + 2.9603 3.0005 3.0176 3.0285 3.0697 3.1117 3.1485 3.1588 + 3.1816 3.1978 3.2353 3.2392 3.2613 3.3106 3.3218 3.3410 + 3.3515 3.3919 3.4033 3.4317 3.4565 3.4765 3.5359 3.5432 + 3.5699 3.5865 3.6066 3.6329 3.6744 3.6927 3.7652 3.7790 + 3.8230 3.8362 3.9196 3.9565 3.9803 3.9997 4.0354 4.0571 + 4.1163 4.1685 4.2200 4.2661 4.2918 4.3896 4.4075 4.4826 + 4.5353 4.6138 4.6348 4.6690 4.6946 4.7146 4.7504 4.7789 + 4.7840 4.8090 4.8288 4.8718 4.9690 4.9820 5.1285 5.1644 + 5.1750 5.3558 5.3567 5.4432 5.5671 5.5865 5.6097 5.8432 + 5.8804 6.0142 6.0667 6.1779 6.2188 6.2301 6.3665 6.3800 + 6.3986 6.4255 6.4458 6.4784 6.5525 6.7849 6.8288 6.8791 + 7.0675 7.0802 7.2426 7.2631 7.3606 8.5205 22.4562 22.5234 + 22.5844 22.6122 43.3579 43.7840 43.8752 + + Beta MOs + -- Occupied -- +-19.3757 -19.3263 -19.2405 -10.3197 -10.2717 -10.2702 -10.2611 -1.2943 + -1.1190 -0.9397 -0.8894 -0.8137 -0.7253 -0.6752 -0.6536 -0.5811 + -0.5723 -0.5589 -0.5301 -0.5268 -0.5049 -0.4885 -0.4468 -0.4342 + -0.4231 -0.4036 -0.3953 -0.3770 -0.3524 + -- Virtual -- + -0.0513 0.0874 0.1125 0.1394 0.1524 0.1575 0.1809 0.1963 + 0.2035 0.2073 0.2129 0.2150 0.2237 0.2527 0.2655 0.2804 + 0.2982 0.3157 0.3216 0.3364 0.3501 0.3800 0.3895 0.4126 + 0.4372 0.4435 0.4541 0.4602 0.4677 0.4902 0.5018 0.5055 + 0.5121 0.5224 0.5258 0.5329 0.5406 0.5470 0.5566 0.5601 + 0.5735 0.5871 0.6068 0.6291 0.6395 0.6461 0.6546 0.6697 + 0.6922 0.7113 0.7202 0.7367 0.7568 0.7871 0.8483 0.8693 + 0.8894 0.9018 0.9168 0.9249 0.9444 0.9709 0.9796 1.0525 + 1.0776 1.0860 1.1206 1.1561 1.1984 1.2144 1.2239 1.2499 + 1.2579 1.2760 1.2954 1.3002 1.3408 1.3822 1.3921 1.4778 + 1.4983 1.5478 1.5637 1.5849 1.6036 1.6356 1.6467 1.6524 + 1.6559 1.6729 1.6892 1.6966 1.7028 1.7235 1.7515 1.8032 + 1.8117 1.8481 1.8607 1.8772 1.9021 1.9203 1.9298 1.9591 + 1.9763 1.9895 2.0256 2.0383 2.0560 2.0707 2.1242 2.1482 + 2.1566 2.1725 2.1831 2.2027 2.2265 2.2750 2.3081 2.3217 + 2.3353 2.3825 2.3918 2.3957 2.4151 2.4347 2.4545 2.4841 + 2.5131 2.5293 2.5440 2.5726 2.5753 2.6072 2.6121 2.6336 + 2.6567 2.6745 2.6884 2.7071 2.7467 2.7494 2.7583 2.7677 + 2.7769 2.7911 2.7932 2.8180 2.8425 2.8746 2.8871 2.9016 + 2.9246 2.9614 3.0087 3.0281 3.0296 3.0824 3.1136 3.1532 + 3.1599 3.1821 3.2000 3.2356 3.2400 3.2616 3.3108 3.3223 + 3.3412 3.3517 3.3921 3.4034 3.4319 3.4566 3.4768 3.5365 + 3.5435 3.5700 3.5868 3.6067 3.6332 3.6748 3.6930 3.7694 + 3.7823 3.8232 3.8365 3.9199 3.9566 3.9805 3.9998 4.0355 + 4.0574 4.1164 4.1688 4.2202 4.2665 4.3068 4.3898 4.4078 + 4.4828 4.5359 4.6144 4.6351 4.6702 4.7045 4.7314 4.7510 + 4.7797 4.8051 4.8214 4.8300 4.9056 4.9693 4.9922 5.1289 + 5.2128 5.2263 5.3563 5.3813 5.4432 5.5671 5.6100 5.6358 + 5.8432 5.8804 6.0142 6.0892 6.2230 6.2457 6.2738 6.3984 + 6.4152 6.4265 6.4657 6.4725 6.5142 6.5526 6.7849 6.8442 + 6.8791 7.0676 7.1158 7.2426 7.2734 7.3758 8.5367 22.4565 + 22.5235 22.5844 22.6122 43.3723 43.7972 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.170374 0.256882 + 2 O -0.169918 0.736063 + 3 H 0.349413 -0.007691 + 4 H 0.105078 -0.006278 + 5 C -0.347121 0.017812 + 6 C -0.137989 0.000134 + 7 C -0.254786 -0.000374 + 8 C 0.022610 -0.000030 + 9 O -0.475839 0.000035 + 10 H 0.104456 -0.000474 + 11 H 0.113766 0.000367 + 12 H 0.071118 0.000915 + 13 H 0.103500 0.002494 + 14 H 0.110652 0.000127 + 15 H 0.088527 0.000018 + 16 H 0.086154 -0.000002 + 17 H 0.094286 -0.000002 + 18 H 0.306467 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5237 Y 0.0385 Z 0.5523 + Tot 1.6211 + Quadrupole Moments (Debye-Ang) + XX -44.0749 XY 2.7362 YY -44.2583 + XZ -12.5302 YZ -2.3886 ZZ -42.3046 + Octopole Moments (Debye-Ang^2) + XXX -32.0225 XXY 1.9487 XYY 1.9333 + YYY 0.7888 XXZ 3.8151 XYZ 3.2712 + YYZ 1.9438 XZZ -7.6421 YZZ -1.7707 + ZZZ 6.6923 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1142.7053 XXXY 49.7017 XXYY -238.0583 + XYYY -11.6414 YYYY -331.8351 XXXZ -142.1983 + XXYZ -24.3637 XYYZ -8.0300 YYYZ -6.3808 + XXZZ -190.0260 XYZZ 1.7869 YYZZ -70.2757 + XZZZ -21.5746 YZZZ -12.5525 ZZZZ -123.3291 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030714 0.0013905 -0.0010236 -0.0011663 0.0007699 0.0001545 + 2 0.0004824 0.0054410 0.0004692 -0.0026038 0.0002794 0.0008113 + 3 0.0006223 -0.0015529 0.0006595 0.0005895 0.0002378 -0.0000349 + 7 8 9 10 11 12 + 1 -0.0000743 0.0001304 -0.0000781 -0.0019534 -0.0010052 0.0000730 + 2 -0.0004843 -0.0000919 0.0001327 -0.0020600 -0.0010688 -0.0007495 + 3 -0.0005511 0.0001690 0.0000911 -0.0002529 -0.0003555 0.0004325 + 13 14 15 16 17 18 + 1 -0.0008193 0.0002567 -0.0001362 0.0000718 0.0001877 0.0001507 + 2 -0.0003371 -0.0001083 -0.0001211 0.0000180 0.0000959 -0.0001053 + 3 -0.0002588 0.0000069 0.0001879 -0.0000692 0.0000720 0.0000068 + Max gradient component = 5.441E-03 + RMS gradient = 1.126E-03 + Gradient time: CPU 96.80 s wall 6.09 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 13 E= -384.605540 |G|= 0.008275 S_lin= 1.3469 S_tot= 1.4984 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5191783836 -1.2846714534 0.4339146327 + 2 O -2.9610842835 -0.7166241035 -0.6112544534 + 3 H -3.0319560490 -0.9728031952 1.1716643870 + 4 H -1.7491690713 0.9847168024 -0.3476170175 + 5 C -0.9627169328 1.6140902768 -0.0188574025 + 6 C 0.2334990030 0.8027715627 0.4816012847 + 7 C 0.8314309125 -0.0901196165 -0.5858831924 + 8 C 2.0473216655 -0.8735555984 -0.1210472116 + 9 O 3.1232477069 -0.0488700017 0.2901416533 + 10 H -0.6743173717 2.2507986267 -0.8762050869 + 11 H -1.3467028996 2.2803709306 0.7630562613 + 12 H -0.0678019123 0.1952832889 1.3277219083 + 13 H 1.0176447364 1.4843043889 0.8583228605 + 14 H 0.0733615115 -0.8067850611 -0.9365780985 + 15 H 1.1079489996 0.5077652316 -1.4679849920 + 16 H 1.7902335846 -1.4745902201 0.7566668792 + 17 H 2.3728519255 -1.5685306605 -0.9053023067 + 18 H 3.4097121058 0.4690048140 -0.4636920613 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 314.06228518 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6394 shell pairs + There are 34562 function pairs ( 43470 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6006908999 2.54e-04 + 2 -384.6030771396 5.30e-05 + 3 -384.6032001481 4.73e-05 + 4 -384.6032574886 1.36e-05 + 5 -384.6032674745 7.98e-06 + 6 -384.6032717914 2.68e-06 + 7 -384.6032740839 1.66e-06 + 8 -384.6032754515 1.17e-06 + 9 -384.6032764899 8.61e-07 + 10 -384.6032772719 4.82e-07 + 11 -384.6032774885 2.06e-07 + 12 -384.6032775019 8.78e-08 + 13 -384.6032775031 3.19e-08 + 14 -384.6032775032 9.59e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 446.01s wall 42.00s + = 0.753823683 + SCF energy in the final basis set = -384.6032775032 + Total energy in the final basis set = -384.6032775032 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3837 -19.3368 -19.2406 -10.3202 -10.2726 -10.2709 -10.2618 -1.3522 + -1.1191 -0.9824 -0.8907 -0.8140 -0.7267 -0.6809 -0.6754 -0.6205 + -0.5949 -0.5812 -0.5560 -0.5303 -0.5101 -0.4928 -0.4496 -0.4348 + -0.4241 -0.4074 -0.3974 -0.3898 -0.3835 -0.3528 + -- Virtual -- + 0.0892 0.1120 0.1383 0.1524 0.1568 0.1820 0.1979 0.2017 + 0.2071 0.2140 0.2193 0.2254 0.2529 0.2656 0.2800 0.2970 + 0.3158 0.3212 0.3336 0.3481 0.3779 0.3889 0.4120 0.4378 + 0.4413 0.4537 0.4613 0.4668 0.4884 0.5000 0.5039 0.5095 + 0.5217 0.5234 0.5317 0.5394 0.5444 0.5548 0.5579 0.5711 + 0.5838 0.6049 0.6263 0.6339 0.6426 0.6529 0.6707 0.6900 + 0.7038 0.7188 0.7360 0.7541 0.7824 0.8443 0.8600 0.8863 + 0.9001 0.9143 0.9220 0.9415 0.9715 0.9782 1.0512 1.0773 + 1.0833 1.1202 1.1532 1.1968 1.2132 1.2210 1.2492 1.2655 + 1.2748 1.2940 1.3008 1.3340 1.3804 1.3856 1.4749 1.4801 + 1.5468 1.5626 1.5703 1.6039 1.6391 1.6423 1.6460 1.6564 + 1.6677 1.6814 1.6961 1.6997 1.7211 1.7506 1.7927 1.8107 + 1.8463 1.8623 1.8866 1.9030 1.9278 1.9323 1.9545 1.9747 + 1.9893 2.0253 2.0344 2.0527 2.0701 2.1127 2.1412 2.1558 + 2.1669 2.1893 2.2036 2.2214 2.2732 2.3046 2.3187 2.3342 + 2.3871 2.3922 2.4000 2.4160 2.4357 2.4528 2.4826 2.5088 + 2.5249 2.5427 2.5706 2.5737 2.5823 2.6187 2.6247 2.6507 + 2.6710 2.6952 2.7064 2.7470 2.7494 2.7635 2.7740 2.7824 + 2.7913 2.7970 2.8174 2.8385 2.8649 2.8898 2.8983 2.9440 + 2.9614 3.0015 3.0262 3.0292 3.0693 3.1133 3.1462 3.1592 + 3.1848 3.1972 3.2342 3.2386 3.2635 3.3106 3.3243 3.3416 + 3.3544 3.3908 3.4042 3.4340 3.4543 3.4705 3.5387 3.5418 + 3.5625 3.5920 3.6100 3.6332 3.6729 3.6947 3.7701 3.8027 + 3.8243 3.8344 3.9179 3.9546 3.9770 4.0023 4.0334 4.0554 + 4.1142 4.1680 4.2169 4.2696 4.3484 4.3882 4.4104 4.4568 + 4.5530 4.6123 4.6395 4.6743 4.6946 4.7224 4.7452 4.7539 + 4.7789 4.8105 4.8327 4.8997 4.9713 5.0086 5.1285 5.1548 + 5.1806 5.3562 5.3707 5.4431 5.5667 5.6404 5.6938 5.8422 + 5.8797 6.0137 6.1645 6.2201 6.2731 6.3179 6.3858 6.3982 + 6.4075 6.4469 6.4540 6.5172 6.5521 6.7852 6.8621 6.8787 + 7.0677 7.1593 7.2424 7.3634 7.4316 8.6658 22.4560 22.5171 + 22.5802 22.6171 43.4010 43.7786 43.8756 + + Beta MOs + -- Occupied -- +-19.3756 -19.3188 -19.2406 -10.3202 -10.2726 -10.2709 -10.2616 -1.3239 + -1.1191 -0.9409 -0.8905 -0.8137 -0.7264 -0.6755 -0.6622 -0.5812 + -0.5786 -0.5618 -0.5353 -0.5301 -0.5069 -0.4910 -0.4480 -0.4340 + -0.4239 -0.4046 -0.3954 -0.3689 -0.3529 + -- Virtual -- + -0.0411 0.0909 0.1121 0.1388 0.1527 0.1571 0.1834 0.1996 + 0.2020 0.2075 0.2142 0.2220 0.2343 0.2538 0.2710 0.2810 + 0.2978 0.3175 0.3212 0.3350 0.3498 0.3785 0.3898 0.4120 + 0.4384 0.4449 0.4562 0.4619 0.4674 0.4896 0.5026 0.5057 + 0.5144 0.5225 0.5241 0.5334 0.5420 0.5454 0.5558 0.5592 + 0.5720 0.5848 0.6062 0.6290 0.6405 0.6448 0.6537 0.6714 + 0.6910 0.7096 0.7195 0.7376 0.7561 0.7843 0.8461 0.8650 + 0.8875 0.9004 0.9162 0.9226 0.9430 0.9719 0.9788 1.0517 + 1.0776 1.0841 1.1216 1.1546 1.1982 1.2144 1.2229 1.2513 + 1.2673 1.2755 1.2965 1.3015 1.3461 1.3830 1.3996 1.4772 + 1.4919 1.5473 1.5636 1.5938 1.6059 1.6404 1.6429 1.6493 + 1.6567 1.6689 1.6826 1.6968 1.7012 1.7216 1.7509 1.7999 + 1.8108 1.8468 1.8633 1.8926 1.9034 1.9283 1.9380 1.9570 + 1.9753 1.9894 2.0258 2.0353 2.0546 2.0718 2.1273 2.1437 + 2.1574 2.1693 2.1986 2.2094 2.2404 2.2742 2.3083 2.3202 + 2.3345 2.3889 2.3931 2.4029 2.4181 2.4365 2.4537 2.4832 + 2.5096 2.5272 2.5433 2.5727 2.5748 2.6077 2.6251 2.6344 + 2.6521 2.6728 2.6970 2.7069 2.7474 2.7500 2.7649 2.7755 + 2.7895 2.7943 2.8010 2.8203 2.8399 2.8863 2.8977 2.9043 + 2.9591 2.9630 3.0081 3.0276 3.0412 3.0799 3.1151 3.1516 + 3.1604 3.1852 3.1989 3.2344 3.2395 3.2638 3.3108 3.3247 + 3.3418 3.3546 3.3909 3.4044 3.4342 3.4544 3.4707 3.5389 + 3.5423 3.5626 3.5923 3.6102 3.6334 3.6732 3.6950 3.7704 + 3.8108 3.8247 3.8346 3.9182 3.9548 3.9772 4.0024 4.0335 + 4.0556 4.1142 4.1682 4.2170 4.2697 4.3625 4.3884 4.4109 + 4.4571 4.5538 4.6134 4.6397 4.6757 4.7043 4.7375 4.7481 + 4.7729 4.7805 4.8263 4.8339 4.9295 4.9719 5.0201 5.1289 + 5.2005 5.2303 5.3562 5.3978 5.4431 5.5667 5.6645 5.7204 + 5.8422 5.8797 6.0137 6.1931 6.2725 6.3184 6.3379 6.3983 + 6.4266 6.4514 6.4897 6.4944 6.5395 6.5523 6.7852 6.8759 + 6.8790 7.0678 7.1935 7.2424 7.3702 7.4493 8.6833 22.4561 + 22.5172 22.5802 22.6171 43.4151 43.7918 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.146420 0.277227 + 2 O -0.184182 0.720700 + 3 H 0.342325 -0.007686 + 4 H 0.106553 -0.004369 + 5 C -0.345705 0.011391 + 6 C -0.141645 0.000148 + 7 C -0.254588 -0.000392 + 8 C 0.023238 0.000002 + 9 O -0.475567 0.000024 + 10 H 0.102519 -0.000424 + 11 H 0.112969 0.000400 + 12 H 0.073003 0.000975 + 13 H 0.102458 0.001913 + 14 H 0.109298 0.000070 + 15 H 0.089043 0.000028 + 16 H 0.085379 -0.000009 + 17 H 0.095010 -0.000002 + 18 H 0.306314 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4724 Y 0.0301 Z 0.6185 + Tot 1.5973 + Quadrupole Moments (Debye-Ang) + XX -44.3868 XY 2.7217 YY -44.2294 + XZ -12.7121 YZ -2.4237 ZZ -42.3426 + Octopole Moments (Debye-Ang^2) + XXX -30.5435 XXY 2.3115 XYY 2.0017 + YYY 1.3207 XXZ 4.2815 XYZ 3.4298 + YYZ 2.0045 XZZ -7.2193 YZZ -1.5312 + ZZZ 6.6706 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1153.4454 XXXY 46.1847 XXYY -239.0983 + XYYY -14.0785 YYYY -334.3976 XXXZ -143.2346 + XXYZ -24.9157 XYYZ -8.1971 YYYZ -6.6104 + XXZZ -191.8443 XYZZ 0.6048 YYZZ -70.8677 + XZZZ -21.3088 YZZZ -12.8380 ZZZZ -122.3783 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0272728 0.0172272 0.0127876 0.0143211 -0.0208233 -0.0040538 + 2 0.0293218 -0.0158354 -0.0082819 0.0099320 -0.0198224 -0.0139398 + 3 -0.0178109 0.0345547 -0.0169942 0.0065586 -0.0027166 0.0011653 + 7 8 9 10 11 12 + 1 0.0017252 -0.0005707 -0.0000280 0.0014429 -0.0009664 0.0017475 + 2 0.0048736 0.0010710 0.0002911 0.0042897 0.0021882 0.0043712 + 3 0.0066005 -0.0022345 0.0002526 -0.0066108 0.0019445 -0.0051454 + 13 14 15 16 17 18 + 1 0.0058172 -0.0023702 0.0006612 -0.0002234 0.0005430 0.0000356 + 2 0.0044897 -0.0021133 0.0003649 -0.0006372 -0.0003583 -0.0002049 + 3 0.0023153 -0.0009392 -0.0022223 0.0010536 0.0001685 0.0000605 + Max gradient component = 3.455E-02 + RMS gradient = 1.041E-02 + Gradient time: CPU 97.11 s wall 6.11 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.605540 |G| = 0.008275 G.D1 = -0.008275 + IRC --- Point 2 E = -384.603278 |G| = 0.076506 G.D1 = 0.039815 + IRC --- Angle(G1/G2) = 121.36 Deg. Curvature = 0.3206 + IRC --- Minimum along SD direction = 0.025812 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4947875310 -1.2808405646 0.4388561526 + 2 O -2.9500421406 -0.6734155967 -0.6235864547 + 3 H -3.0400844149 -0.9690768875 1.1769018067 + 4 H -1.7584312632 0.9640390653 -0.3429354256 + 5 C -0.9566030950 1.6163093959 -0.0169688635 + 6 C 0.2347261990 0.8092140760 0.4813242758 + 7 C 0.8308406557 -0.0939656247 -0.5902593431 + 8 C 2.0483570326 -0.8742850499 -0.1197054697 + 9 O 3.1226272307 -0.0478161139 0.2908647703 + 10 H -0.6898300673 2.2344391457 -0.8782137244 + 11 H -1.3546854639 2.2718834609 0.7602328767 + 12 H -0.0672218579 0.1893314446 1.3311564822 + 13 H 1.0111381670 1.4816275305 0.8562675756 + 14 H 0.0753997953 -0.8076448167 -0.9365229827 + 15 H 1.1068672509 0.5068036165 -1.4664926177 + 16 H 1.7908040134 -1.4744469385 0.7561171678 + 17 H 2.3743421762 -1.5677690804 -0.9047303640 + 18 H 3.4109085603 0.4681689495 -0.4636378184 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.68716764 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6398 shell pairs + There are 34620 function pairs ( 43540 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6038841852 2.13e-04 + 2 -384.6055133454 4.45e-05 + 3 -384.6055956893 4.16e-05 + 4 -384.6056396985 1.22e-05 + 5 -384.6056473539 6.87e-06 + 6 -384.6056507030 2.29e-06 + 7 -384.6056523457 1.40e-06 + 8 -384.6056532960 9.74e-07 + 9 -384.6056539521 7.60e-07 + 10 -384.6056545215 4.88e-07 + 11 -384.6056547835 2.32e-07 + 12 -384.6056548090 1.01e-07 + 13 -384.6056548115 3.68e-08 + 14 -384.6056548117 1.16e-08 + 15 -384.6056548118 4.40e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 467.18s wall 34.00s + = 0.753981982 + SCF energy in the final basis set = -384.6056548118 + Total energy in the final basis set = -384.6056548118 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3833 -19.3433 -19.2405 -10.3198 -10.2719 -10.2704 -10.2614 -1.3277 + -1.1190 -0.9833 -0.8898 -0.8141 -0.7259 -0.6759 -0.6717 -0.6107 + -0.5880 -0.5811 -0.5550 -0.5299 -0.5098 -0.4918 -0.4490 -0.4356 + -0.4238 -0.4097 -0.3982 -0.3968 -0.3873 -0.3524 + -- Virtual -- + 0.0860 0.1123 0.1384 0.1521 0.1569 0.1764 0.1920 0.2029 + 0.2059 0.2100 0.2147 0.2233 0.2519 0.2622 0.2798 0.2975 + 0.3147 0.3215 0.3350 0.3486 0.3792 0.3886 0.4123 0.4372 + 0.4394 0.4523 0.4596 0.4670 0.4882 0.4981 0.5039 0.5094 + 0.5220 0.5242 0.5318 0.5383 0.5458 0.5556 0.5585 0.5725 + 0.5857 0.6054 0.6261 0.6338 0.6435 0.6535 0.6692 0.6911 + 0.7044 0.7196 0.7355 0.7552 0.7847 0.8467 0.8630 0.8878 + 0.9012 0.9148 0.9238 0.9424 0.9707 0.9788 1.0518 1.0772 + 1.0848 1.1192 1.1543 1.1969 1.2134 1.2220 1.2487 1.2575 + 1.2751 1.2931 1.2995 1.3278 1.3787 1.3835 1.4767 1.4834 + 1.5471 1.5620 1.5631 1.6017 1.6352 1.6456 1.6490 1.6557 + 1.6712 1.6866 1.6957 1.7005 1.7223 1.7510 1.7964 1.8113 + 1.8471 1.8595 1.8759 1.9011 1.9164 1.9293 1.9571 1.9755 + 1.9894 2.0252 2.0368 2.0538 2.0687 2.1122 2.1417 2.1541 + 2.1691 2.1788 2.1897 2.2196 2.2736 2.3045 2.3200 2.3349 + 2.3800 2.3911 2.3948 2.4148 2.4338 2.4531 2.4832 2.5118 + 2.5265 2.5434 2.5705 2.5742 2.5813 2.6066 2.6268 2.6545 + 2.6728 2.6882 2.7066 2.7444 2.7480 2.7551 2.7667 2.7754 + 2.7844 2.7929 2.8161 2.8404 2.8562 2.8858 2.8960 2.9130 + 2.9605 3.0007 3.0190 3.0283 3.0695 3.1120 3.1482 3.1589 + 3.1822 3.1977 3.2351 3.2392 3.2617 3.3105 3.3223 3.3411 + 3.3519 3.3917 3.4035 3.4321 3.4561 3.4755 3.5367 3.5428 + 3.5686 3.5875 3.6071 3.6330 3.6742 3.6927 3.7682 3.7808 + 3.8232 3.8360 3.9193 3.9562 3.9798 4.0002 4.0350 4.0568 + 4.1159 4.1685 4.2194 4.2669 4.3029 4.3896 4.4082 4.4784 + 4.5382 4.6136 4.6353 4.6699 4.6943 4.7158 4.7498 4.7765 + 4.7804 4.8093 4.8293 4.8757 4.9694 4.9850 5.1285 5.1630 + 5.1758 5.3562 5.3586 5.4432 5.5671 5.5957 5.6235 5.8430 + 5.8803 6.0141 6.0844 6.1950 6.2192 6.2457 6.3703 6.3841 + 6.3986 6.4279 6.4481 6.4849 6.5525 6.7850 6.8340 6.8790 + 7.0676 7.0930 7.2426 7.2812 7.3725 8.5479 22.4562 22.5222 + 22.5837 22.6129 43.3649 43.7839 43.8753 + + Beta MOs + -- Occupied -- +-19.3757 -19.3250 -19.2405 -10.3198 -10.2719 -10.2703 -10.2612 -1.2992 + -1.1190 -0.9398 -0.8896 -0.8137 -0.7255 -0.6752 -0.6552 -0.5811 + -0.5733 -0.5593 -0.5304 -0.5278 -0.5053 -0.4890 -0.4469 -0.4342 + -0.4233 -0.4038 -0.3953 -0.3757 -0.3525 + -- Virtual -- + -0.0496 0.0881 0.1124 0.1393 0.1525 0.1575 0.1818 0.1976 + 0.2033 0.2076 0.2145 0.2154 0.2240 0.2528 0.2661 0.2804 + 0.2981 0.3160 0.3215 0.3361 0.3500 0.3798 0.3896 0.4125 + 0.4375 0.4438 0.4545 0.4604 0.4676 0.4901 0.5020 0.5055 + 0.5123 0.5227 0.5252 0.5329 0.5408 0.5467 0.5565 0.5598 + 0.5732 0.5867 0.6068 0.6292 0.6397 0.6459 0.6544 0.6699 + 0.6920 0.7110 0.7201 0.7368 0.7566 0.7866 0.8480 0.8685 + 0.8891 0.9015 0.9167 0.9245 0.9441 0.9711 0.9794 1.0523 + 1.0776 1.0856 1.1208 1.1558 1.1984 1.2145 1.2238 1.2503 + 1.2593 1.2759 1.2956 1.3004 1.3418 1.3824 1.3932 1.4777 + 1.4971 1.5477 1.5637 1.5864 1.6040 1.6364 1.6461 1.6519 + 1.6560 1.6723 1.6881 1.6966 1.7025 1.7231 1.7513 1.8028 + 1.8115 1.8479 1.8613 1.8801 1.9024 1.9236 1.9296 1.9586 + 1.9762 1.9895 2.0257 2.0378 2.0558 2.0710 2.1248 2.1477 + 2.1568 2.1721 2.1860 2.2048 2.2273 2.2748 2.3080 2.3216 + 2.3352 2.3853 2.3916 2.3958 2.4154 2.4352 2.4541 2.4838 + 2.5125 2.5290 2.5439 2.5728 2.5752 2.6077 2.6143 2.6335 + 2.6560 2.6741 2.6898 2.7070 2.7473 2.7531 2.7584 2.7689 + 2.7765 2.7918 2.7936 2.8181 2.8419 2.8781 2.8886 2.9016 + 2.9294 2.9615 3.0086 3.0284 3.0309 3.0819 3.1140 3.1531 + 3.1600 3.1827 3.1998 3.2353 3.2400 3.2620 3.3107 3.3228 + 3.3413 3.3521 3.3919 3.4036 3.4323 3.4562 3.4758 3.5372 + 3.5432 3.5688 3.5878 3.6072 3.6333 3.6746 3.6931 3.7709 + 3.7859 3.8234 3.8362 3.9196 3.9564 3.9799 4.0003 4.0351 + 4.0571 4.1160 4.1688 4.2196 4.2671 4.3178 4.3898 4.4085 + 4.4787 4.5389 4.6143 4.6356 4.6711 4.7042 4.7324 4.7504 + 4.7793 4.7994 4.8221 4.8306 4.9092 4.9698 4.9951 5.1289 + 5.2109 5.2269 5.3563 5.3840 5.4432 5.5671 5.6193 5.6497 + 5.8430 5.8803 6.0141 6.1077 6.2403 6.2618 6.2738 6.3984 + 6.4177 6.4310 6.4690 6.4770 6.5176 6.5525 6.7850 6.8491 + 6.8791 7.0676 7.1285 7.2426 7.2910 7.3880 8.5643 22.4564 + 22.5223 22.5837 22.6129 43.3791 43.7970 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.166323 0.260633 + 2 O -0.172331 0.733362 + 3 H 0.348342 -0.007701 + 4 H 0.105211 -0.005911 + 5 C -0.346721 0.016523 + 6 C -0.138655 0.000068 + 7 C -0.254720 -0.000343 + 8 C 0.022721 -0.000025 + 9 O -0.475793 0.000033 + 10 H 0.104083 -0.000464 + 11 H 0.113587 0.000375 + 12 H 0.071424 0.000941 + 13 H 0.103303 0.002379 + 14 H 0.110408 0.000113 + 15 H 0.088607 0.000020 + 16 H 0.086014 -0.000003 + 17 H 0.094406 -0.000002 + 18 H 0.306439 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5158 Y 0.0358 Z 0.5641 + Tot 1.6177 + Quadrupole Moments (Debye-Ang) + XX -44.1265 XY 2.7368 YY -44.2531 + XZ -12.5626 YZ -2.3949 ZZ -42.3105 + Octopole Moments (Debye-Ang^2) + XXX -31.7760 XXY 2.0032 XYY 1.9424 + YYY 0.8781 XXZ 3.8976 XYZ 3.2980 + YYZ 1.9537 XZZ -7.5721 YZZ -1.7304 + ZZZ 6.6902 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1144.5353 XXXY 49.1207 XXYY -238.2284 + XYYY -12.0537 YYYY -332.2626 XXXZ -142.3800 + XXYZ -24.4570 XYYZ -8.0581 YYYZ -6.4236 + XXZZ -190.3298 XYZZ 1.5878 YYZZ -70.3736 + XZZZ -21.5337 YZZZ -12.6050 ZZZZ -123.1612 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0018045 0.0038178 0.0013249 0.0012768 -0.0027161 -0.0006049 + 2 0.0050483 0.0020924 -0.0009312 -0.0006019 -0.0030261 -0.0017417 + 3 -0.0019569 0.0039035 -0.0022051 0.0015030 -0.0001074 0.0001275 + 7 8 9 10 11 12 + 1 0.0002522 0.0000105 -0.0000701 -0.0013869 -0.0010092 0.0003459 + 2 0.0004321 0.0001085 0.0001609 -0.0009652 -0.0005200 0.0001140 + 3 0.0006700 -0.0002452 0.0001181 -0.0013929 0.0000318 -0.0004958 + 13 14 15 16 17 18 + 1 0.0003618 -0.0001996 0.0000013 0.0000205 0.0002486 0.0001310 + 2 0.0005248 -0.0004602 -0.0000345 -0.0000955 0.0000181 -0.0001228 + 3 0.0002058 -0.0001589 -0.0002277 0.0001249 0.0000887 0.0000166 + Max gradient component = 5.048E-03 + RMS gradient = 1.405E-03 + Gradient time: CPU 97.81 s wall 6.15 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.025812 + IRC --- Point 1 E = -384.605540 |G| = 0.008275 G.D1 = -0.008275 + IRC --- Point 2 E = -384.605655 |G| = 0.010327 G.D1 = -0.000578 + IRC --- Angle(G1/G2) = 86.79 Deg. Curvature = 0.2982 + IRC --- Minimum along SD direction = 0.027751 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.035467 + IRC --- chosen bisector length : B_len = 0.017734 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4910593404 -1.2837810712 0.4406638706 + 2 O -2.9514194361 -0.6703090047 -0.6274495748 + 3 H -3.0418053768 -0.9680737839 1.1789044106 + 4 H -1.7602382007 0.9622882061 -0.3434428803 + 5 C -0.9541714377 1.6185412842 -0.0167015660 + 6 C 0.2352537802 0.8110354246 0.4812111940 + 7 C 0.8306125038 -0.0946511036 -0.5911572253 + 8 C 2.0484576970 -0.8744326313 -0.1194038666 + 9 O 3.1226091101 -0.0478129760 0.2908618218 + 10 H -0.6905249936 2.2333773093 -0.8775012794 + 11 H -1.3548476537 2.2713452928 0.7599184213 + 12 H -0.0673903065 0.1886375405 1.3318412787 + 13 H 1.0102226902 1.4810022801 0.8559178532 + 14 H 0.0757436031 -0.8074298463 -0.9364121655 + 15 H 1.1067539458 0.5067265095 -1.4661869484 + 16 H 1.7908497373 -1.4743688593 0.7559774267 + 17 H 2.3743326549 -1.5677018840 -0.9047295590 + 18 H 3.4109462705 0.4681633251 -0.4636431676 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.46043177 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6055668695 4.72e-05 + 2 -384.6056423930 9.80e-06 + 3 -384.6056456147 9.38e-06 + 4 -384.6056477475 2.61e-06 + 5 -384.6056480456 1.44e-06 + 6 -384.6056481569 4.30e-07 + 7 -384.6056481881 1.89e-07 + 8 -384.6056481943 5.01e-08 + 9 -384.6056481948 3.17e-08 + 10 -384.6056481950 2.29e-08 + 11 -384.6056481952 1.93e-08 + 12 -384.6056481955 1.39e-08 + 13 -384.6056481957 7.04e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 377.23s wall 24.00s + = 0.754025460 + SCF energy in the final basis set = -384.6056481957 + Total energy in the final basis set = -384.6056481957 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3832 -19.3448 -19.2405 -10.3197 -10.2718 -10.2703 -10.2615 -1.3217 + -1.1190 -0.9837 -0.8897 -0.8141 -0.7258 -0.6758 -0.6696 -0.6083 + -0.5862 -0.5811 -0.5548 -0.5298 -0.5099 -0.4917 -0.4490 -0.4358 + -0.4238 -0.4103 -0.3988 -0.3980 -0.3882 -0.3523 + -- Virtual -- + 0.0851 0.1123 0.1382 0.1520 0.1566 0.1728 0.1903 0.2031 + 0.2054 0.2096 0.2148 0.2232 0.2515 0.2613 0.2797 0.2975 + 0.3143 0.3215 0.3352 0.3485 0.3794 0.3885 0.4123 0.4368 + 0.4390 0.4520 0.4592 0.4670 0.4880 0.4976 0.5039 0.5095 + 0.5216 0.5247 0.5318 0.5379 0.5460 0.5556 0.5586 0.5727 + 0.5861 0.6055 0.6259 0.6336 0.6434 0.6535 0.6689 0.6911 + 0.7041 0.7196 0.7352 0.7551 0.7848 0.8469 0.8628 0.8881 + 0.9012 0.9147 0.9241 0.9423 0.9705 0.9788 1.0519 1.0772 + 1.0850 1.1194 1.1543 1.1970 1.2133 1.2219 1.2483 1.2557 + 1.2749 1.2927 1.2993 1.3261 1.3778 1.3831 1.4768 1.4839 + 1.5471 1.5606 1.5628 1.6010 1.6341 1.6461 1.6494 1.6554 + 1.6718 1.6874 1.6956 1.7008 1.7225 1.7511 1.7962 1.8114 + 1.8470 1.8585 1.8730 1.8999 1.9125 1.9294 1.9574 1.9754 + 1.9892 2.0250 2.0370 2.0538 2.0679 2.1112 2.1397 2.1534 + 2.1689 2.1759 2.1867 2.2197 2.2737 2.3041 2.3200 2.3350 + 2.3765 2.3911 2.3944 2.4145 2.4332 2.4529 2.4831 2.5120 + 2.5268 2.5432 2.5701 2.5742 2.5808 2.6030 2.6271 2.6549 + 2.6732 2.6867 2.7066 2.7373 2.7474 2.7557 2.7660 2.7753 + 2.7830 2.7923 2.8160 2.8407 2.8528 2.8834 2.8945 2.9080 + 2.9602 3.0001 3.0172 3.0283 3.0692 3.1116 3.1480 3.1588 + 3.1815 3.1973 3.2353 3.2389 3.2613 3.3104 3.3215 3.3409 + 3.3514 3.3918 3.4033 3.4316 3.4564 3.4761 3.5359 3.5430 + 3.5696 3.5864 3.6064 3.6328 3.6742 3.6924 3.7645 3.7785 + 3.8228 3.8361 3.9194 3.9565 3.9803 3.9996 4.0353 4.0570 + 4.1163 4.1683 4.2200 4.2659 4.2895 4.3895 4.4072 4.4827 + 4.5345 4.6134 4.6348 4.6689 4.6945 4.7147 4.7504 4.7790 + 4.7851 4.8089 4.8287 4.8711 4.9689 4.9815 5.1283 5.1643 + 5.1751 5.3554 5.3565 5.4432 5.5671 5.5846 5.6071 5.8432 + 5.8804 6.0142 6.0632 6.1745 6.2183 6.2269 6.3648 6.3778 + 6.3986 6.4250 6.4451 6.4766 6.5525 6.7849 6.8278 6.8791 + 7.0674 7.0775 7.2426 7.2597 7.3582 8.5151 22.4560 22.5231 + 22.5843 22.6121 43.3542 43.7832 43.8752 + + Beta MOs + -- Occupied -- +-19.3757 -19.3265 -19.2405 -10.3197 -10.2718 -10.2703 -10.2613 -1.2933 + -1.1190 -0.9397 -0.8895 -0.8137 -0.7253 -0.6753 -0.6533 -0.5811 + -0.5720 -0.5588 -0.5301 -0.5264 -0.5050 -0.4886 -0.4469 -0.4342 + -0.4231 -0.4036 -0.3953 -0.3772 -0.3524 + -- Virtual -- + -0.0515 0.0873 0.1125 0.1393 0.1524 0.1575 0.1806 0.1959 + 0.2034 0.2071 0.2125 0.2150 0.2237 0.2525 0.2649 0.2803 + 0.2981 0.3155 0.3215 0.3362 0.3499 0.3800 0.3894 0.4126 + 0.4371 0.4434 0.4540 0.4602 0.4676 0.4901 0.5016 0.5054 + 0.5120 0.5224 0.5258 0.5328 0.5404 0.5470 0.5565 0.5600 + 0.5735 0.5870 0.6068 0.6291 0.6394 0.6458 0.6545 0.6696 + 0.6920 0.7108 0.7200 0.7365 0.7564 0.7867 0.8482 0.8683 + 0.8894 0.9015 0.9166 0.9249 0.9440 0.9708 0.9795 1.0525 + 1.0776 1.0858 1.1209 1.1559 1.1984 1.2143 1.2238 1.2497 + 1.2577 1.2759 1.2952 1.3003 1.3404 1.3822 1.3914 1.4777 + 1.4979 1.5478 1.5637 1.5852 1.6032 1.6353 1.6466 1.6521 + 1.6558 1.6728 1.6888 1.6965 1.7029 1.7233 1.7514 1.8026 + 1.8116 1.8480 1.8605 1.8766 1.9018 1.9195 1.9297 1.9587 + 1.9761 1.9893 2.0255 2.0380 2.0557 2.0703 2.1239 2.1467 + 2.1565 2.1719 2.1828 2.2020 2.2260 2.2749 2.3078 2.3215 + 2.3352 2.3818 2.3916 2.3954 2.4151 2.4346 2.4541 2.4837 + 2.5128 2.5292 2.5437 2.5724 2.5753 2.6066 2.6115 2.6334 + 2.6564 2.6744 2.6882 2.7070 2.7461 2.7487 2.7581 2.7674 + 2.7765 2.7908 2.7930 2.8179 2.8424 2.8733 2.8870 2.9011 + 2.9227 2.9614 3.0085 3.0284 3.0286 3.0820 3.1136 3.1527 + 3.1599 3.1820 3.1993 3.2355 3.2397 3.2616 3.3106 3.3220 + 3.3412 3.3516 3.3919 3.4035 3.4319 3.4565 3.4764 3.5365 + 3.5433 3.5698 3.5867 3.6066 3.6331 3.6745 3.6928 3.7689 + 3.7816 3.8230 3.8363 3.9198 3.9566 3.9804 3.9997 4.0354 + 4.0573 4.1164 4.1685 4.2201 4.2663 4.3046 4.3897 4.4076 + 4.4830 4.5352 4.6140 4.6351 4.6700 4.7042 4.7316 4.7510 + 4.7797 4.8063 4.8213 4.8299 4.9049 4.9693 4.9917 5.1287 + 5.2128 5.2264 5.3563 5.3807 5.4432 5.5671 5.6081 5.6331 + 5.8432 5.8804 6.0142 6.0857 6.2196 6.2425 6.2734 6.3984 + 6.4137 6.4249 6.4650 6.4716 6.5122 6.5525 6.7849 6.8432 + 6.8791 7.0675 7.1132 7.2426 7.2701 7.3732 8.5312 22.4562 + 22.5233 22.5843 22.6122 43.3685 43.7964 43.8754 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.170943 0.256454 + 2 O -0.169457 0.736931 + 3 H 0.349584 -0.007696 + 4 H 0.104767 -0.006192 + 5 C -0.347049 0.017330 + 6 C -0.138079 0.000138 + 7 C -0.254797 -0.000366 + 8 C 0.022642 -0.000029 + 9 O -0.475835 0.000034 + 10 H 0.104558 -0.000462 + 11 H 0.113819 0.000367 + 12 H 0.071136 0.000910 + 13 H 0.103501 0.002443 + 14 H 0.110732 0.000119 + 15 H 0.088499 0.000018 + 16 H 0.086186 -0.000003 + 17 H 0.094268 -0.000002 + 18 H 0.306467 0.000004 + -------------------------------------------------------- + Sum of atomic charges = 0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X -1.5184 Y 0.0500 Z 0.5533 + Tot 1.6169 + Quadrupole Moments (Debye-Ang) + XX -44.1035 XY 2.7102 YY -44.2709 + XZ -12.5301 YZ -2.3890 ZZ -42.3027 + Octopole Moments (Debye-Ang^2) + XXX -31.8903 XXY 2.0816 XYY 2.0106 + YYY 0.9420 XXZ 3.8311 XYZ 3.2718 + YYZ 1.9474 XZZ -7.6275 YZZ -1.7294 + ZZZ 6.7154 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1143.9875 XXXY 48.9478 XXYY -238.4925 + XYYY -12.2275 YYYY -332.6945 XXXZ -142.2353 + XXYZ -24.3811 XYYZ -8.0454 YYYZ -6.3937 + XXZZ -190.1576 XYZZ 1.6051 YYZZ -70.4432 + XZZZ -21.6496 YZZZ -12.5820 ZZZZ -123.3911 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0039092 0.0008074 -0.0013996 -0.0014373 0.0011043 0.0002681 + 2 -0.0004399 0.0059570 0.0006947 -0.0027587 0.0007593 0.0009573 + 3 0.0012592 -0.0026608 0.0011296 0.0004595 0.0002482 -0.0000695 + 7 8 9 10 11 12 + 1 -0.0002185 0.0001139 -0.0000612 -0.0019615 -0.0009403 0.0000594 + 2 -0.0006429 -0.0000683 0.0001229 -0.0021588 -0.0011233 -0.0008057 + 3 -0.0005804 0.0002725 0.0000831 -0.0000637 -0.0004204 0.0005031 + 13 14 15 16 17 18 + 1 -0.0009177 0.0003549 -0.0001219 0.0000828 0.0002034 0.0001548 + 2 -0.0003858 -0.0000223 -0.0000890 0.0000383 0.0000624 -0.0000971 + 3 -0.0002986 0.0000418 0.0001667 -0.0001073 0.0000261 0.0000110 + Max gradient component = 5.957E-03 + RMS gradient = 1.296E-03 + Gradient time: CPU 97.88 s wall 6.15 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.605655 G.B = -0.007095 + IRC --- bisector search: b = 0.017734 E = -384.605648 G.B = 0.007740 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 8.423810133448690E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.4930165615 -1.2822373676 0.4397148570 + 2 O -2.9506963852 -0.6719398996 -0.6254215187 + 3 H -3.0409019083 -0.9686003920 1.1778530860 + 4 H -1.7592895969 0.9632073701 -0.3431764773 + 5 C -0.9554480063 1.6173695901 -0.0168418915 + 6 C 0.2349768112 0.8100792552 0.4812705595 + 7 C 0.8307322787 -0.0942912417 -0.5906858562 + 8 C 2.0484048503 -0.8743551542 -0.1195622018 + 9 O 3.1226186230 -0.0478146234 0.2908633697 + 10 H -0.6901601720 2.2339347509 -0.8778752980 + 11 H -1.3547625075 2.2716278196 0.7600835037 + 12 H -0.0673018746 0.1890018254 1.3314817751 + 13 H 1.0107032961 1.4813305233 0.8561014500 + 14 H 0.0755631113 -0.8075427012 -0.9364703422 + 15 H 1.1068134286 0.5067669891 -1.4663474183 + 16 H 1.7908257332 -1.4744098492 0.7560507878 + 17 H 2.3743376534 -1.5677371607 -0.9047299816 + 18 H 3.4109264735 0.4681662778 -0.4636403594 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.57913479 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000120 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6399 shell pairs + There are 34635 function pairs ( 43558 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6056621672 2.46e-05 + 2 -384.6056828889 5.13e-06 + 3 -384.6056837790 4.90e-06 + 4 -384.6056843604 1.35e-06 + 5 -384.6056844411 7.54e-07 + 6 -384.6056844713 2.24e-07 + 7 -384.6056844797 9.77e-08 + 8 -384.6056844813 2.54e-08 + 9 -384.6056844814 1.61e-08 + 10 -384.6056844815 1.17e-08 + 11 -384.6056844816 9.80e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 320.10s wall 20.00s + = 0.754002522 + SCF energy in the final basis set = -384.6056844816 + Total energy in the final basis set = -384.6056844816 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3833 -19.3440 -19.2405 -10.3197 -10.2718 -10.2703 -10.2615 -1.3248 + -1.1190 -0.9835 -0.8898 -0.8141 -0.7258 -0.6759 -0.6707 -0.6095 + -0.5872 -0.5811 -0.5549 -0.5299 -0.5099 -0.4918 -0.4490 -0.4357 + -0.4238 -0.4100 -0.3984 -0.3975 -0.3877 -0.3524 + -- Virtual -- + 0.0856 0.1123 0.1383 0.1521 0.1568 0.1748 0.1911 0.2030 + 0.2056 0.2098 0.2147 0.2232 0.2517 0.2618 0.2797 0.2975 + 0.3145 0.3215 0.3351 0.3486 0.3793 0.3885 0.4123 0.4370 + 0.4392 0.4521 0.4594 0.4670 0.4881 0.4979 0.5039 0.5094 + 0.5218 0.5244 0.5318 0.5381 0.5459 0.5556 0.5585 0.5726 + 0.5859 0.6054 0.6260 0.6337 0.6434 0.6535 0.6691 0.6911 + 0.7043 0.7196 0.7354 0.7551 0.7847 0.8468 0.8629 0.8880 + 0.9012 0.9148 0.9239 0.9424 0.9706 0.9788 1.0519 1.0772 + 1.0849 1.1193 1.1543 1.1969 1.2134 1.2220 1.2485 1.2566 + 1.2750 1.2929 1.2994 1.3270 1.3783 1.3833 1.4767 1.4836 + 1.5471 1.5614 1.5629 1.6014 1.6347 1.6458 1.6492 1.6555 + 1.6715 1.6870 1.6957 1.7006 1.7224 1.7510 1.7963 1.8114 + 1.8471 1.8590 1.8745 1.9006 1.9145 1.9294 1.9573 1.9755 + 1.9893 2.0251 2.0369 2.0538 2.0684 2.1117 2.1408 2.1538 + 2.1690 2.1774 2.1882 2.2196 2.2736 2.3043 2.3200 2.3349 + 2.3783 2.3911 2.3946 2.4146 2.4335 2.4530 2.4831 2.5119 + 2.5267 2.5433 2.5703 2.5742 2.5811 2.6049 2.6269 2.6547 + 2.6730 2.6874 2.7066 2.7412 2.7476 2.7554 2.7663 2.7753 + 2.7837 2.7926 2.8160 2.8406 2.8546 2.8848 2.8953 2.9104 + 2.9604 3.0004 3.0181 3.0283 3.0694 3.1118 3.1481 3.1588 + 3.1819 3.1975 3.2352 3.2391 3.2615 3.3105 3.3219 3.3410 + 3.3517 3.3918 3.4034 3.4319 3.4563 3.4758 3.5363 3.5429 + 3.5691 3.5870 3.6067 3.6329 3.6742 3.6926 3.7667 3.7795 + 3.8230 3.8360 3.9194 3.9564 3.9800 3.9999 4.0351 4.0569 + 4.1161 4.1684 4.2197 4.2664 4.2966 4.3896 4.4078 4.4805 + 4.5364 4.6135 4.6350 4.6694 4.6944 4.7153 4.7501 4.7782 + 4.7820 4.8091 4.8290 4.8734 4.9691 4.9832 5.1284 5.1637 + 5.1754 5.3561 5.3573 5.4432 5.5671 5.5904 5.6157 5.8431 + 5.8803 6.0141 6.0744 6.1853 6.2189 6.2367 6.3677 6.3811 + 6.3986 6.4265 6.4468 6.4809 6.5525 6.7849 6.8310 6.8790 + 7.0675 7.0856 7.2426 7.2710 7.3657 8.5324 22.4561 22.5226 + 22.5840 22.6125 43.3597 43.7836 43.8753 + + Beta MOs + -- Occupied -- +-19.3757 -19.3257 -19.2405 -10.3197 -10.2718 -10.2703 -10.2612 -1.2964 + -1.1190 -0.9398 -0.8896 -0.8137 -0.7254 -0.6752 -0.6543 -0.5811 + -0.5727 -0.5591 -0.5302 -0.5272 -0.5051 -0.4888 -0.4469 -0.4342 + -0.4232 -0.4037 -0.3953 -0.3765 -0.3524 + -- Virtual -- + -0.0505 0.0877 0.1124 0.1393 0.1524 0.1575 0.1813 0.1969 + 0.2033 0.2074 0.2136 0.2151 0.2238 0.2527 0.2655 0.2804 + 0.2981 0.3157 0.3215 0.3362 0.3499 0.3798 0.3895 0.4125 + 0.4373 0.4436 0.4543 0.4603 0.4676 0.4901 0.5019 0.5054 + 0.5122 0.5226 0.5255 0.5328 0.5406 0.5469 0.5565 0.5599 + 0.5733 0.5868 0.6068 0.6292 0.6395 0.6458 0.6544 0.6698 + 0.6920 0.7109 0.7201 0.7367 0.7565 0.7867 0.8481 0.8684 + 0.8892 0.9015 0.9167 0.9247 0.9441 0.9710 0.9794 1.0524 + 1.0776 1.0857 1.1208 1.1559 1.1984 1.2144 1.2238 1.2500 + 1.2585 1.2759 1.2954 1.3003 1.3411 1.3823 1.3923 1.4777 + 1.4975 1.5477 1.5637 1.5858 1.6036 1.6359 1.6463 1.6520 + 1.6559 1.6726 1.6884 1.6965 1.7027 1.7232 1.7513 1.8027 + 1.8116 1.8480 1.8610 1.8784 1.9021 1.9217 1.9297 1.9586 + 1.9761 1.9894 2.0256 2.0379 2.0558 2.0707 2.1244 2.1472 + 2.1567 2.1720 2.1845 2.2035 2.2266 2.2748 2.3079 2.3216 + 2.3352 2.3836 2.3916 2.3956 2.4152 2.4349 2.4541 2.4838 + 2.5127 2.5291 2.5438 2.5726 2.5752 2.6073 2.6129 2.6335 + 2.6562 2.6743 2.6890 2.7070 2.7471 2.7511 2.7580 2.7681 + 2.7765 2.7913 2.7933 2.8180 2.8421 2.8760 2.8877 2.9014 + 2.9261 2.9615 3.0085 3.0284 3.0298 3.0819 3.1138 3.1529 + 3.1599 3.1824 3.1996 3.2354 3.2399 3.2618 3.3106 3.3224 + 3.3412 3.3519 3.3919 3.4036 3.4321 3.4564 3.4761 3.5369 + 3.5432 3.5693 3.5873 3.6069 3.6332 3.6746 3.6929 3.7702 + 3.7836 3.8232 3.8363 3.9197 3.9565 3.9802 4.0000 4.0353 + 4.0572 4.1162 4.1687 4.2198 4.2667 4.3116 4.3898 4.4081 + 4.4807 4.5371 4.6142 4.6353 4.6706 4.7042 4.7320 4.7507 + 4.7794 4.8026 4.8217 4.8302 4.9071 4.9695 4.9933 5.1288 + 5.2118 5.2267 5.3563 5.3824 5.4432 5.5671 5.6140 5.6418 + 5.8431 5.8803 6.0141 6.0972 6.2305 6.2527 6.2736 6.3984 + 6.4159 6.4280 6.4671 6.4745 6.5150 6.5525 6.7849 6.8463 + 6.8791 7.0676 7.1212 7.2426 7.2811 7.3810 8.5487 22.4563 + 22.5228 22.5840 22.6125 43.3741 43.7968 43.8755 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168527 0.258663 + 2 O -0.170964 0.735047 + 3 H 0.348942 -0.007700 + 4 H 0.104999 -0.006044 + 5 C -0.346873 0.016902 + 6 C -0.138380 0.000102 + 7 C -0.254756 -0.000354 + 8 C 0.022683 -0.000027 + 9 O -0.475813 0.000033 + 10 H 0.104307 -0.000463 + 11 H 0.113695 0.000371 + 12 H 0.071286 0.000926 + 13 H 0.103396 0.002409 + 14 H 0.110562 0.000116 + 15 H 0.088555 0.000019 + 16 H 0.086095 -0.000003 + 17 H 0.094340 -0.000002 + 18 H 0.306453 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.5171 Y 0.0425 Z 0.5590 + Tot 1.6173 + Quadrupole Moments (Debye-Ang) + XX -44.1156 XY 2.7243 YY -44.2615 + XZ -12.5473 YZ -2.3921 ZZ -42.3068 + Octopole Moments (Debye-Ang^2) + XXX -31.8300 XXY 2.0403 XYY 1.9747 + YYY 0.9082 XXZ 3.8662 XYZ 3.2856 + YYZ 1.9507 XZZ -7.5986 YZZ -1.7300 + ZZZ 6.7022 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1144.2779 XXXY 49.0384 XXYY -238.3535 + XYYY -12.1358 YYYY -332.4676 XXXZ -142.3119 + XXYZ -24.4211 XYYZ -8.0521 YYYZ -6.4096 + XXZZ -190.2474 XYZZ 1.5962 YYZZ -70.4065 + XZZZ -21.5889 YZZZ -12.5942 ZZZZ -123.2701 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0009343 0.0023685 0.0000257 -0.0000258 -0.0008878 -0.0001925 + 2 0.0024098 0.0039560 -0.0001546 -0.0016367 -0.0012183 -0.0004604 + 3 -0.0003910 0.0007328 -0.0006066 0.0010014 0.0000712 0.0000312 + 7 8 9 10 11 12 + 1 0.0000297 0.0000597 -0.0000659 -0.0016601 -0.0009771 0.0002092 + 2 -0.0000785 0.0000246 0.0001429 -0.0015309 -0.0008072 -0.0003239 + 3 0.0000756 0.0000007 0.0001014 -0.0007651 -0.0001833 -0.0000194 + 13 14 15 16 17 18 + 1 -0.0002435 0.0000633 -0.0000572 0.0000500 0.0002271 0.0001423 + 2 0.0000939 -0.0002527 -0.0000603 -0.0000320 0.0000391 -0.0001106 + 3 -0.0000324 -0.0000638 -0.0000404 0.0000147 0.0000589 0.0000139 + Max gradient component = 3.956E-03 + RMS gradient = 8.924E-04 + Gradient time: CPU 98.25 s wall 6.18 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 14 E= -384.605684 |G|= 0.006557 S_lin= 1.3662 S_tot= 1.5194 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5043260586 -1.3114071843 0.4444473696 + 2 O -2.9793670465 -0.7198259878 -0.6342915161 + 3 H -3.0412135922 -0.9667284867 1.1851958378 + 4 H -1.7589778253 0.9830192029 -0.3552987497 + 5 C -0.9447014583 1.6321174270 -0.0177031999 + 6 C 0.2373068739 0.8156517616 0.4808931056 + 7 C 0.8303724157 -0.0933406516 -0.5916014569 + 8 C 2.0476822304 -0.8746527356 -0.1195705807 + 9 O 3.1234167098 -0.0495440639 0.2896356604 + 10 H -0.6700649292 2.2524659907 -0.8686145191 + 11 H -1.3429352740 2.2813989671 0.7623025963 + 12 H -0.0698338367 0.1929226430 1.3317162828 + 13 H 1.0136506801 1.4801937974 0.8564937695 + 14 H 0.0747972051 -0.8044839095 -0.9356982864 + 15 H 1.1075060379 0.5074967481 -1.4658589535 + 16 H 1.7902199271 -1.4740221009 0.7558730708 + 17 H 2.3715889923 -1.5682108332 -0.9054433347 + 18 H 3.4092041961 0.4695054277 -0.4638090515 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.41473097 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6057567079 1.03e-04 + 2 -384.6063140291 2.23e-05 + 3 -384.6063658718 1.34e-05 + 4 -384.6063744170 7.90e-06 + 5 -384.6063791382 4.24e-06 + 6 -384.6063814953 2.22e-06 + 7 -384.6063840016 1.64e-06 + 8 -384.6063860178 1.23e-06 + 9 -384.6063877955 7.62e-07 + 10 -384.6063883796 3.07e-07 + 11 -384.6063884535 1.24e-07 + 12 -384.6063884557 5.34e-08 + 13 -384.6063884561 1.73e-08 + 14 -384.6063884561 5.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 432.04s wall 27.00s + = 0.754058690 + SCF energy in the final basis set = -384.6063884561 + Total energy in the final basis set = -384.6063884561 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3451 -19.2407 -10.3199 -10.2720 -10.2707 -10.2627 -1.3189 + -1.1192 -0.9832 -0.8900 -0.8145 -0.7260 -0.6760 -0.6682 -0.6061 + -0.5852 -0.5812 -0.5556 -0.5301 -0.5106 -0.4922 -0.4495 -0.4363 + -0.4239 -0.4102 -0.3990 -0.3983 -0.3902 -0.3525 + -- Virtual -- + 0.0840 0.1121 0.1377 0.1517 0.1564 0.1711 0.1893 0.2024 + 0.2048 0.2091 0.2148 0.2231 0.2491 0.2580 0.2789 0.2966 + 0.3131 0.3214 0.3337 0.3474 0.3787 0.3877 0.4123 0.4360 + 0.4383 0.4515 0.4589 0.4666 0.4876 0.4970 0.5034 0.5093 + 0.5209 0.5243 0.5313 0.5368 0.5458 0.5553 0.5580 0.5721 + 0.5849 0.6049 0.6257 0.6322 0.6415 0.6528 0.6682 0.6893 + 0.7010 0.7179 0.7344 0.7516 0.7815 0.8433 0.8568 0.8882 + 0.8997 0.9129 0.9242 0.9399 0.9701 0.9776 1.0518 1.0774 + 1.0840 1.1217 1.1529 1.1974 1.2124 1.2209 1.2468 1.2547 + 1.2739 1.2909 1.2995 1.3244 1.3729 1.3825 1.4756 1.4820 + 1.5472 1.5609 1.5626 1.5988 1.6319 1.6446 1.6485 1.6544 + 1.6712 1.6854 1.6946 1.7012 1.7209 1.7504 1.7889 1.8109 + 1.8462 1.8575 1.8703 1.8978 1.9098 1.9281 1.9541 1.9730 + 1.9875 2.0233 2.0344 2.0522 2.0656 2.1049 2.1322 2.1532 + 2.1668 2.1744 2.1838 2.2170 2.2728 2.3020 2.3190 2.3344 + 2.3741 2.3897 2.3932 2.4140 2.4332 2.4497 2.4800 2.5097 + 2.5263 2.5408 2.5680 2.5742 2.5790 2.5973 2.6266 2.6530 + 2.6721 2.6846 2.7060 2.7320 2.7468 2.7545 2.7651 2.7723 + 2.7826 2.7910 2.8158 2.8370 2.8456 2.8841 2.8870 2.9050 + 2.9601 2.9972 3.0152 3.0277 3.0650 3.1114 3.1435 3.1591 + 3.1809 3.1947 3.2345 3.2367 3.2603 3.3086 3.3196 3.3403 + 3.3511 3.3910 3.4034 3.4312 3.4558 3.4736 3.5353 3.5414 + 3.5674 3.5853 3.6049 3.6318 3.6722 3.6907 3.7596 3.7758 + 3.8215 3.8353 3.9183 3.9567 3.9801 3.9991 4.0347 4.0560 + 4.1160 4.1665 4.2199 4.2644 4.2834 4.3892 4.4056 4.4829 + 4.5286 4.6105 4.6337 4.6677 4.6940 4.7153 4.7504 4.7790 + 4.7881 4.8080 4.8274 4.8682 4.9681 4.9796 5.1266 5.1618 + 5.1763 5.3525 5.3559 5.4426 5.5668 5.5785 5.6002 5.8433 + 5.8798 6.0139 6.0461 6.1659 6.2161 6.2170 6.3530 6.3679 + 6.3984 6.4231 6.4434 6.4699 6.5520 6.7846 6.8241 6.8785 + 7.0668 7.0704 7.2424 7.2493 7.3509 8.5010 22.4534 22.5219 + 22.5837 22.6113 43.3338 43.7783 43.8748 + + Beta MOs + -- Occupied -- +-19.3761 -19.3267 -19.2407 -10.3199 -10.2720 -10.2707 -10.2625 -1.2903 + -1.1192 -0.9389 -0.8898 -0.8142 -0.7257 -0.6756 -0.6520 -0.5812 + -0.5707 -0.5589 -0.5303 -0.5247 -0.5056 -0.4894 -0.4479 -0.4350 + -0.4233 -0.4041 -0.3958 -0.3774 -0.3526 + -- Virtual -- + -0.0520 0.0863 0.1122 0.1389 0.1520 0.1573 0.1799 0.1946 + 0.2028 0.2064 0.2115 0.2150 0.2236 0.2510 0.2609 0.2794 + 0.2973 0.3141 0.3214 0.3348 0.3484 0.3792 0.3885 0.4125 + 0.4365 0.4425 0.4533 0.4598 0.4673 0.4899 0.5008 0.5049 + 0.5116 0.5217 0.5256 0.5321 0.5391 0.5468 0.5562 0.5594 + 0.5728 0.5859 0.6064 0.6290 0.6383 0.6438 0.6537 0.6690 + 0.6903 0.7073 0.7184 0.7358 0.7530 0.7836 0.8460 0.8614 + 0.8893 0.8999 0.9148 0.9248 0.9413 0.9703 0.9782 1.0522 + 1.0777 1.0847 1.1230 1.1544 1.1987 1.2135 1.2229 1.2480 + 1.2568 1.2750 1.2935 1.3004 1.3376 1.3814 1.3873 1.4770 + 1.4963 1.5478 1.5630 1.5874 1.6003 1.6333 1.6451 1.6506 + 1.6547 1.6722 1.6864 1.6956 1.7034 1.7217 1.7507 1.7960 + 1.8111 1.8471 1.8598 1.8736 1.9000 1.9166 1.9284 1.9557 + 1.9736 1.9877 2.0238 2.0355 2.0539 2.0676 2.1209 2.1361 + 2.1561 2.1687 2.1813 2.1992 2.2233 2.2736 2.3060 2.3204 + 2.3346 2.3796 2.3900 2.3940 2.4147 2.4339 2.4510 2.4806 + 2.5105 2.5287 2.5416 2.5710 2.5747 2.6024 2.6089 2.6327 + 2.6545 2.6735 2.6861 2.7064 2.7418 2.7477 2.7566 2.7666 + 2.7734 2.7894 2.7921 2.8176 2.8414 2.8669 2.8864 2.8984 + 2.9139 2.9613 3.0069 3.0237 3.0300 3.0785 3.1135 3.1474 + 3.1600 3.1814 3.1958 3.2347 3.2372 3.2605 3.3088 3.3199 + 3.3405 3.3513 3.3911 3.4036 3.4314 3.4559 3.4738 3.5359 + 3.5416 3.5675 3.5855 3.6050 3.6321 3.6726 3.6910 3.7651 + 3.7778 3.8217 3.8355 3.9186 3.9568 3.9803 3.9992 4.0348 + 4.0562 4.1161 4.1668 4.2200 4.2647 4.2986 4.3894 4.4058 + 4.4831 4.5295 4.6112 4.6340 4.6691 4.7025 4.7328 4.7511 + 4.7794 4.8095 4.8202 4.8288 4.9020 4.9685 4.9900 5.1269 + 5.2104 5.2278 5.3558 5.3777 5.4426 5.5669 5.6020 5.6264 + 5.8433 5.8798 6.0139 6.0689 6.2109 6.2330 6.2710 6.3981 + 6.4036 6.4178 6.4629 6.4694 6.5023 6.5521 6.7846 6.8397 + 6.8785 7.0673 7.1060 7.2425 7.2598 7.3659 8.5172 22.4536 + 22.5220 22.5837 22.6113 43.3484 43.7913 43.8751 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.171715 0.256900 + 2 O -0.168418 0.739947 + 3 H 0.350079 -0.007856 + 4 H 0.103124 -0.005324 + 5 C -0.347105 0.013489 + 6 C -0.138894 0.000241 + 7 C -0.255053 -0.000401 + 8 C 0.023025 -0.000008 + 9 O -0.475820 0.000027 + 10 H 0.105240 -0.000382 + 11 H 0.114106 0.000359 + 12 H 0.071067 0.000852 + 13 H 0.103587 0.002038 + 14 H 0.111142 0.000097 + 15 H 0.088584 0.000024 + 16 H 0.086346 -0.000007 + 17 H 0.094249 -0.000001 + 18 H 0.306456 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4711 Y 0.1317 Z 0.5684 + Tot 1.5826 + Quadrupole Moments (Debye-Ang) + XX -44.3501 XY 2.5229 YY -44.3552 + XZ -12.5587 YZ -2.3997 ZZ -42.2949 + Octopole Moments (Debye-Ang^2) + XXX -30.7492 XXY 3.0895 XYY 2.5845 + YYY 2.0891 XXZ 4.0291 XYZ 3.3032 + YYZ 1.9797 XZZ -7.4634 YZZ -1.4023 + ZZZ 6.8784 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1154.5985 XXXY 42.9328 XXYY -241.8089 + XYYY -16.8465 YYYY -339.5671 XXXZ -142.6923 + XXYZ -24.6071 XYYZ -8.1722 YYYZ -6.5870 + XXZZ -191.3395 XYZZ 0.1034 YYZZ -71.7756 + XZZZ -22.1360 YZZZ -12.8805 ZZZZ -123.7234 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0071774 -0.0013454 -0.0034627 -0.0033264 0.0037934 0.0010114 + 2 -0.0038955 0.0066094 0.0020646 -0.0036284 0.0033046 0.0031210 + 3 0.0016580 -0.0058222 0.0038616 -0.0004528 0.0003562 -0.0001792 + 7 8 9 10 11 12 + 1 -0.0005136 0.0001982 0.0000037 -0.0019191 -0.0005669 -0.0001460 + 2 -0.0012389 -0.0002647 0.0000646 -0.0026505 -0.0012803 -0.0014000 + 3 -0.0015865 0.0005735 0.0000927 0.0010911 -0.0006342 0.0012643 + 13 14 15 16 17 18 + 1 -0.0019170 0.0007420 -0.0002215 0.0001622 0.0001480 0.0001822 + 2 -0.0010822 0.0002963 -0.0002208 0.0001186 0.0000969 -0.0000148 + 3 -0.0007739 0.0002180 0.0005774 -0.0002347 -0.0000102 0.0000010 + Max gradient component = 7.177E-03 + RMS gradient = 2.236E-03 + Gradient time: CPU 97.27 s wall 6.12 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.605684 |G| = 0.006557 G.D1 = -0.006557 + IRC --- Point 2 E = -384.606388 |G| = 0.016431 G.D1 = -0.002759 + IRC --- Angle(G1/G2) = 80.33 Deg. Curvature = 0.0253 + IRC --- Minimum along SD direction = 0.258946 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.193505 + IRC --- chosen bisector length : B_len = 0.096753 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5160073839 -1.2874131016 0.4380763943 + 2 O -2.9617820940 -0.7118471904 -0.6157935963 + 3 H -3.0326940672 -0.9726513095 1.1721973065 + 4 H -1.7510990962 0.9818771783 -0.3481439663 + 5 C -0.9592371371 1.6167615556 -0.0181329303 + 6 C 0.2336988389 0.8053272285 0.4815146740 + 7 C 0.8317928112 -0.0908235322 -0.5873116079 + 8 C 2.0475647179 -0.8738647018 -0.1209514907 + 9 O 3.1230086146 -0.0488354710 0.2900255200 + 10 H -0.6754773040 2.2496023452 -0.8758803777 + 11 H -1.3474796793 2.2796058988 0.7627247648 + 12 H -0.0682151019 0.1943437817 1.3285451947 + 13 H 1.0168071500 1.4833759863 0.8581669584 + 14 H 0.0733879788 -0.8067288741 -0.9366108260 + 15 H 1.1076947582 0.5076651431 -1.4674978673 + 16 H 1.7901310135 -1.4745024684 0.7565289304 + 17 H 2.3726059161 -1.5682080442 -0.9050619509 + 18 H 3.4096253117 0.4688715876 -0.4637270857 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.79249684 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6393 shell pairs + There are 34561 function pairs ( 43469 Cartesian) + Smallest overlap matrix eigenvalue = 1.94E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6028705935 2.13e-04 + 2 -384.6043924836 4.93e-05 + 3 -384.6044506254 4.83e-05 + 4 -384.6045064613 1.17e-05 + 5 -384.6045120326 5.69e-06 + 6 -384.6045138314 1.72e-06 + 7 -384.6045144155 9.05e-07 + 8 -384.6045146700 4.65e-07 + 9 -384.6045147649 3.83e-07 + 10 -384.6045148561 2.99e-07 + 11 -384.6045149552 1.73e-07 + 12 -384.6045149800 6.38e-08 + 13 -384.6045149817 2.31e-08 + 14 -384.6045149818 8.42e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 434.79s wall 28.00s + = 0.753869279 + SCF energy in the final basis set = -384.6045149818 + Total energy in the final basis set = -384.6045149818 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3831 -19.3390 -19.2406 -10.3200 -10.2725 -10.2708 -10.2620 -1.3446 + -1.1192 -0.9839 -0.8905 -0.8142 -0.7265 -0.6790 -0.6753 -0.6171 + -0.5926 -0.5813 -0.5557 -0.5303 -0.5101 -0.4925 -0.4494 -0.4352 + -0.4241 -0.4080 -0.3977 -0.3923 -0.3854 -0.3528 + -- Virtual -- + 0.0891 0.1121 0.1383 0.1524 0.1569 0.1812 0.1966 0.2019 + 0.2069 0.2140 0.2154 0.2238 0.2524 0.2636 0.2798 0.2970 + 0.3152 0.3213 0.3338 0.3480 0.3782 0.3886 0.4122 0.4376 + 0.4416 0.4535 0.4613 0.4668 0.4884 0.4994 0.5038 0.5093 + 0.5223 0.5231 0.5316 0.5396 0.5447 0.5551 0.5579 0.5713 + 0.5844 0.6050 0.6263 0.6335 0.6426 0.6528 0.6702 0.6899 + 0.7034 0.7187 0.7358 0.7539 0.7825 0.8445 0.8599 0.8866 + 0.9001 0.9142 0.9224 0.9414 0.9711 0.9781 1.0513 1.0774 + 1.0836 1.1203 1.1534 1.1971 1.2134 1.2212 1.2491 1.2633 + 1.2748 1.2938 1.3004 1.3317 1.3794 1.3848 1.4755 1.4808 + 1.5469 1.5626 1.5684 1.6030 1.6374 1.6429 1.6462 1.6561 + 1.6681 1.6821 1.6955 1.6996 1.7211 1.7505 1.7924 1.8107 + 1.8465 1.8617 1.8842 1.9024 1.9265 1.9289 1.9546 1.9745 + 1.9890 2.0250 2.0347 2.0527 2.0694 2.1114 2.1406 2.1553 + 2.1672 2.1874 2.2010 2.2194 2.2732 2.3035 2.3189 2.3344 + 2.3873 2.3913 2.3973 2.4156 2.4354 2.4522 2.4821 2.5094 + 2.5255 2.5427 2.5704 2.5738 2.5819 2.6183 2.6250 2.6514 + 2.6712 2.6930 2.7065 2.7472 2.7502 2.7626 2.7730 2.7773 + 2.7891 2.7946 2.8167 2.8384 2.8610 2.8882 2.8976 2.9345 + 2.9611 3.0008 3.0242 3.0283 3.0688 3.1131 3.1462 3.1590 + 3.1842 3.1969 3.2341 3.2381 3.2624 3.3105 3.3233 3.3416 + 3.3536 3.3908 3.4039 3.4337 3.4547 3.4717 3.5383 3.5413 + 3.5638 3.5908 3.6087 3.6328 3.6732 3.6935 3.7704 3.8002 + 3.8238 3.8348 3.9182 3.9552 3.9777 4.0018 4.0340 4.0557 + 4.1146 4.1678 4.2177 4.2688 4.3356 4.3886 4.4096 4.4626 + 4.5479 4.6118 4.6376 4.6728 4.6938 4.7202 4.7469 4.7611 + 4.7789 4.8108 4.8314 4.8929 4.9707 5.0006 5.1283 5.1577 + 5.1793 5.3563 5.3688 5.4432 5.5669 5.6268 5.6717 5.8426 + 5.8801 6.0140 6.1564 6.2196 6.2489 6.2950 6.3801 6.3979 + 6.4008 6.4395 6.4527 6.5066 6.5521 6.7852 6.8545 6.8788 + 7.0677 7.1366 7.2427 7.3437 7.4104 8.6298 22.4551 22.5180 + 22.5815 22.6150 43.3861 43.7787 43.8756 + + Beta MOs + -- Occupied -- +-19.3752 -19.3210 -19.2406 -10.3200 -10.2725 -10.2708 -10.2618 -1.3162 + -1.1192 -0.9418 -0.8903 -0.8138 -0.7261 -0.6754 -0.6605 -0.5813 + -0.5767 -0.5609 -0.5331 -0.5299 -0.5066 -0.4905 -0.4477 -0.4343 + -0.4238 -0.4044 -0.3953 -0.3713 -0.3528 + -- Virtual -- + -0.0440 0.0909 0.1122 0.1389 0.1528 0.1572 0.1831 0.1993 + 0.2022 0.2075 0.2145 0.2214 0.2290 0.2533 0.2684 0.2806 + 0.2977 0.3167 0.3213 0.3350 0.3495 0.3787 0.3896 0.4123 + 0.4381 0.4451 0.4562 0.4618 0.4674 0.4897 0.5025 0.5056 + 0.5135 0.5233 0.5238 0.5330 0.5421 0.5456 0.5561 0.5592 + 0.5722 0.5854 0.6063 0.6291 0.6401 0.6448 0.6537 0.6708 + 0.6909 0.7093 0.7193 0.7373 0.7556 0.7844 0.8463 0.8649 + 0.8878 0.9004 0.9161 0.9230 0.9429 0.9714 0.9787 1.0518 + 1.0777 1.0844 1.1217 1.1548 1.1984 1.2145 1.2231 1.2511 + 1.2651 1.2755 1.2963 1.3012 1.3443 1.3828 1.3969 1.4774 + 1.4933 1.5474 1.5636 1.5923 1.6050 1.6389 1.6435 1.6492 + 1.6564 1.6693 1.6834 1.6963 1.7012 1.7217 1.7507 1.7995 + 1.8109 1.8471 1.8629 1.8900 1.9029 1.9283 1.9339 1.9566 + 1.9751 1.9892 2.0255 2.0356 2.0547 2.0712 2.1262 2.1434 + 2.1572 2.1696 2.1967 2.2092 2.2351 2.2742 2.3072 2.3203 + 2.3346 2.3895 2.3925 2.4000 2.4172 2.4363 2.4531 2.4827 + 2.5102 2.5278 2.5433 2.5729 2.5747 2.6077 2.6249 2.6340 + 2.6529 2.6730 2.6948 2.7071 2.7476 2.7510 2.7646 2.7749 + 2.7850 2.7936 2.7967 2.8191 2.8398 2.8847 2.8945 2.9018 + 2.9503 2.9619 3.0079 3.0276 3.0378 3.0800 3.1151 3.1514 + 3.1602 3.1846 3.1986 3.2343 3.2390 3.2627 3.3106 3.3237 + 3.3418 3.3538 3.3909 3.4041 3.4339 3.4548 3.4720 3.5387 + 3.5417 3.5639 3.5910 3.6088 3.6331 3.6735 3.6938 3.7708 + 3.8080 3.8242 3.8350 3.9185 3.9553 3.9778 4.0019 4.0341 + 4.0559 4.1146 4.1680 4.2178 4.2690 4.3500 4.3887 4.4099 + 4.4628 4.5487 4.6128 4.6379 4.6742 4.7034 4.7358 4.7486 + 4.7775 4.7839 4.8256 4.8327 4.9244 4.9713 5.0111 5.1286 + 5.2043 5.2296 5.3564 5.3954 5.4432 5.5670 5.6508 5.6982 + 5.8426 5.8801 6.0140 6.1840 6.2726 6.2942 6.3142 6.3987 + 6.4223 6.4454 6.4841 6.4878 6.5308 6.5522 6.7852 6.8687 + 6.8788 7.0677 7.1712 7.2427 7.3515 7.4274 8.6470 22.4553 + 22.5181 22.5815 22.6150 43.4002 43.7919 43.8758 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.152208 0.271735 + 2 O -0.180199 0.725377 + 3 H 0.343643 -0.007466 + 4 H 0.105867 -0.004691 + 5 C -0.345881 0.012254 + 6 C -0.140964 0.000137 + 7 C -0.254863 -0.000374 + 8 C 0.023375 -0.000003 + 9 O -0.475586 0.000025 + 10 H 0.102978 -0.000422 + 11 H 0.113236 0.000394 + 12 H 0.072633 0.000953 + 13 H 0.102620 0.001987 + 14 H 0.109561 0.000072 + 15 H 0.089056 0.000027 + 16 H 0.085509 -0.000008 + 17 H 0.094906 -0.000002 + 18 H 0.306317 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4772 Y 0.0447 Z 0.6021 + Tot 1.5958 + Quadrupole Moments (Debye-Ang) + XX -44.3431 XY 2.6918 YY -44.2527 + XZ -12.6645 YZ -2.4161 ZZ -42.3271 + Octopole Moments (Debye-Ang^2) + XXX -30.7130 XXY 2.3588 XYY 2.0732 + YYY 1.3515 XXZ 4.1536 XYZ 3.3928 + YYZ 1.9876 XZZ -7.2989 YZZ -1.5477 + ZZZ 6.6770 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1152.4761 XXXY 46.1105 XXYY -239.3327 + XYYY -14.2470 YYYY -334.8440 XXXZ -142.8293 + XXYZ -24.7826 XYYZ -8.1604 YYYZ -6.5626 + XXZZ -191.5753 XYZZ 0.6628 YYZZ -70.9277 + XZZZ -21.3493 YZZZ -12.8013 ZZZZ -122.6556 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0222157 0.0126174 0.0123673 0.0101043 -0.0148295 -0.0038771 + 2 0.0232352 -0.0099198 -0.0080462 0.0065876 -0.0149116 -0.0103217 + 3 -0.0076728 0.0235681 -0.0161494 0.0048641 -0.0012489 0.0007551 + 7 8 9 10 11 12 + 1 0.0021387 -0.0002428 -0.0001135 0.0007459 -0.0009920 0.0013555 + 2 0.0038770 0.0006479 0.0002992 0.0030524 0.0014541 0.0031644 + 3 0.0047083 -0.0020625 0.0001008 -0.0054410 0.0014074 -0.0037685 + 13 14 15 16 17 18 + 1 0.0045039 -0.0021054 0.0003768 -0.0001760 0.0003275 0.0000149 + 2 0.0035032 -0.0019158 0.0001228 -0.0005443 -0.0000356 -0.0002488 + 3 0.0017772 -0.0008156 -0.0014621 0.0009086 0.0003835 0.0001477 + Max gradient component = 2.357E-02 + RMS gradient = 7.799E-03 + Gradient time: CPU 97.25 s wall 6.11 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.606388 G.B = -0.010599 + IRC --- bisector search: b = 0.096753 E = -384.604515 G.B = 0.050888 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 1.711231263590888E-002 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5063920947 -1.3071634330 0.4433205570 + 2 O -2.9762568561 -0.7184148052 -0.6310198523 + 3 H -3.0397067730 -0.9677760361 1.1828968320 + 4 H -1.7575843414 0.9828172169 -0.3540333077 + 5 C -0.9472723341 1.6294014865 -0.0177792049 + 6 C 0.2366687331 0.8138256967 0.4810030403 + 7 C 0.8306236362 -0.0928954573 -0.5908427260 + 8 C 2.0476614464 -0.8745133587 -0.1198148175 + 9 O 3.1233445314 -0.0494187375 0.2897046135 + 10 H -0.6710221974 2.2519595075 -0.8698996067 + 11 H -1.3437390274 2.2810818332 0.7623772638 + 12 H -0.0695475366 0.1931739949 1.3311554233 + 13 H 1.0142089541 1.4807566203 0.8567897007 + 14 H 0.0745479601 -0.8048809687 -0.9358596841 + 15 H 1.1075394162 0.5075265315 -1.4661488226 + 16 H 1.7902042012 -1.4741070618 0.7559890705 + 17 H 2.3717688521 -1.5682103400 -0.9053758806 + 18 H 3.4092786774 0.4693933226 -0.4637945545 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.65458454 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6053634931 1.78e-04 + 2 -384.6063979984 4.10e-05 + 3 -384.6064344641 4.19e-05 + 4 -384.6064764910 1.03e-05 + 5 -384.6064807558 4.77e-06 + 6 -384.6064820935 1.48e-06 + 7 -384.6064825247 7.93e-07 + 8 -384.6064827161 3.91e-07 + 9 -384.6064827792 3.20e-07 + 10 -384.6064828363 2.57e-07 + 11 -384.6064829101 1.64e-07 + 12 -384.6064829369 6.97e-08 + 13 -384.6064829397 2.62e-08 + 14 -384.6064829399 9.69e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 432.03s wall 27.00s + = 0.754024298 + SCF energy in the final basis set = -384.6064829399 + Total energy in the final basis set = -384.6064829399 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3835 -19.3440 -19.2407 -10.3199 -10.2721 -10.2708 -10.2626 -1.3233 + -1.1192 -0.9832 -0.8901 -0.8144 -0.7261 -0.6760 -0.6700 -0.6080 + -0.5865 -0.5812 -0.5556 -0.5301 -0.5105 -0.4923 -0.4494 -0.4361 + -0.4239 -0.4098 -0.3985 -0.3976 -0.3895 -0.3526 + -- Virtual -- + 0.0850 0.1121 0.1379 0.1518 0.1566 0.1740 0.1903 0.2024 + 0.2051 0.2092 0.2147 0.2231 0.2499 0.2587 0.2791 0.2967 + 0.3134 0.3214 0.3337 0.3475 0.3786 0.3879 0.4123 0.4366 + 0.4387 0.4518 0.4593 0.4666 0.4878 0.4974 0.5035 0.5093 + 0.5213 0.5240 0.5313 0.5372 0.5456 0.5553 0.5580 0.5719 + 0.5848 0.6049 0.6258 0.6324 0.6417 0.6528 0.6685 0.6894 + 0.7014 0.7180 0.7346 0.7519 0.7817 0.8436 0.8572 0.8879 + 0.8998 0.9131 0.9239 0.9402 0.9702 0.9777 1.0517 1.0774 + 1.0839 1.1215 1.1530 1.1973 1.2127 1.2209 1.2473 1.2559 + 1.2741 1.2914 1.2996 1.3256 1.3741 1.3827 1.4755 1.4816 + 1.5472 1.5616 1.5632 1.5996 1.6329 1.6444 1.6481 1.6547 + 1.6707 1.6848 1.6948 1.7009 1.7208 1.7504 1.7895 1.8109 + 1.8464 1.8585 1.8727 1.8990 1.9127 1.9282 1.9542 1.9733 + 1.9878 2.0236 2.0345 2.0524 2.0664 2.1060 2.1340 2.1536 + 2.1669 2.1773 2.1861 2.2172 2.2728 2.3023 2.3192 2.3344 + 2.3770 2.3899 2.3933 2.4142 2.4338 2.4499 2.4803 2.5097 + 2.5262 2.5411 2.5684 2.5742 2.5797 2.6010 2.6264 2.6528 + 2.6720 2.6858 2.7061 2.7379 2.7472 2.7541 2.7655 2.7725 + 2.7835 2.7915 2.8158 2.8380 2.8475 2.8850 2.8908 2.9073 + 2.9603 2.9980 3.0165 3.0277 3.0657 3.1118 3.1439 3.1591 + 3.1815 3.1951 3.2344 3.2369 3.2606 3.3090 3.3202 3.3405 + 3.3515 3.3909 3.4035 3.4316 3.4556 3.4733 3.5360 3.5413 + 3.5668 3.5862 3.6055 3.6320 3.6724 3.6911 3.7644 3.7771 + 3.8219 3.8352 3.9183 3.9564 3.9797 3.9996 4.0345 4.0560 + 4.1158 4.1669 4.2194 4.2652 4.2936 4.3894 4.4064 4.4794 + 4.5318 4.6106 4.6341 4.6685 4.6938 4.7159 4.7498 4.7783 + 4.7834 4.8085 4.8280 4.8717 4.9686 4.9823 5.1269 5.1612 + 5.1768 5.3551 5.3562 5.4427 5.5669 5.5869 5.6124 5.8431 + 5.8799 6.0139 6.0658 6.1810 6.2169 6.2312 6.3574 6.3739 + 6.3985 6.4254 6.4458 6.4762 6.5521 6.7847 6.8291 6.8785 + 7.0673 7.0813 7.2426 7.2660 7.3616 8.5252 22.4536 22.5211 + 22.5833 22.6119 43.3427 43.7791 43.8750 + + Beta MOs + -- Occupied -- +-19.3759 -19.3257 -19.2407 -10.3199 -10.2721 -10.2707 -10.2624 -1.2948 + -1.1192 -0.9393 -0.8899 -0.8141 -0.7257 -0.6755 -0.6536 -0.5812 + -0.5717 -0.5593 -0.5304 -0.5259 -0.5058 -0.4896 -0.4478 -0.4349 + -0.4234 -0.4042 -0.3957 -0.3764 -0.3526 + -- Virtual -- + -0.0506 0.0871 0.1122 0.1389 0.1522 0.1574 0.1810 0.1960 + 0.2027 0.2068 0.2129 0.2150 0.2237 0.2515 0.2620 0.2796 + 0.2973 0.3145 0.3214 0.3348 0.3485 0.3791 0.3887 0.4124 + 0.4369 0.4430 0.4538 0.4601 0.4673 0.4899 0.5013 0.5050 + 0.5118 0.5220 0.5252 0.5322 0.5396 0.5466 0.5562 0.5593 + 0.5726 0.5858 0.6064 0.6290 0.6386 0.6440 0.6537 0.6693 + 0.6904 0.7076 0.7185 0.7361 0.7535 0.7837 0.8461 0.8619 + 0.8891 0.9000 0.9151 0.9244 0.9416 0.9705 0.9783 1.0522 + 1.0777 1.0846 1.1228 1.1544 1.1987 1.2138 1.2229 1.2487 + 1.2579 1.2751 1.2940 1.3005 1.3387 1.3817 1.3888 1.4771 + 1.4956 1.5477 1.5631 1.5882 1.6011 1.6343 1.6449 1.6505 + 1.6550 1.6717 1.6859 1.6957 1.7030 1.7216 1.7507 1.7967 + 1.8111 1.8472 1.8605 1.8766 1.9006 1.9197 1.9285 1.9558 + 1.9739 1.9879 2.0241 2.0355 2.0540 2.0683 2.1219 2.1376 + 2.1563 2.1689 2.1843 2.2012 2.2247 2.2737 2.3062 2.3206 + 2.3346 2.3824 2.3902 2.3941 2.4150 2.4346 2.4511 2.4809 + 2.5105 2.5285 2.5419 2.5715 2.5747 2.6050 2.6105 2.6328 + 2.6542 2.6734 2.6874 2.7065 2.7454 2.7495 2.7565 2.7673 + 2.7736 2.7901 2.7925 2.8176 2.8410 2.8715 2.8868 2.8991 + 2.9194 2.9614 3.0071 3.0250 3.0306 3.0788 3.1139 3.1481 + 3.1600 3.1819 3.1963 3.2346 3.2376 3.2609 3.3091 3.3206 + 3.3407 3.3517 3.3911 3.4037 3.4318 3.4557 3.4735 3.5365 + 3.5416 3.5669 3.5865 3.6056 3.6322 3.6727 3.6913 3.7684 + 3.7808 3.8221 3.8354 3.9186 3.9566 3.9798 3.9997 4.0346 + 4.0562 4.1158 4.1671 4.2196 4.2655 4.3087 4.3895 4.4067 + 4.4796 4.5327 4.6114 4.6344 4.6700 4.7025 4.7330 4.7507 + 4.7790 4.8045 4.8210 4.8294 4.9054 4.9690 4.9925 5.1273 + 5.2095 5.2280 5.3559 5.3807 5.4427 5.5669 5.6105 5.6386 + 5.8431 5.8799 6.0139 6.0893 6.2262 6.2478 6.2714 6.3983 + 6.4067 6.4233 6.4659 6.4736 6.5068 6.5521 6.7847 6.8445 + 6.8785 7.0674 7.1170 7.2426 7.2762 7.3768 8.5415 22.4538 + 22.5212 22.5833 22.6119 43.3573 43.7921 43.8752 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168428 0.259637 + 2 O -0.170497 0.737274 + 3 H 0.349099 -0.007795 + 4 H 0.103635 -0.005203 + 5 C -0.346868 0.013252 + 6 C -0.139235 0.000225 + 7 C -0.255021 -0.000397 + 8 C 0.023086 -0.000007 + 9 O -0.475779 0.000027 + 10 H 0.104822 -0.000389 + 11 H 0.113933 0.000365 + 12 H 0.071328 0.000869 + 13 H 0.103412 0.002029 + 14 H 0.110858 0.000093 + 15 H 0.088663 0.000025 + 16 H 0.086196 -0.000007 + 17 H 0.094364 -0.000001 + 18 H 0.306432 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4723 Y 0.1162 Z 0.5745 + Tot 1.5847 + Quadrupole Moments (Debye-Ang) + XX -44.3495 XY 2.5528 YY -44.3375 + XZ -12.5780 YZ -2.4032 ZZ -42.3004 + Octopole Moments (Debye-Ang^2) + XXX -30.7385 XXY 2.9611 XYY 2.4939 + YYY 1.9571 XXZ 4.0533 XYZ 3.3209 + YYZ 1.9817 XZZ -7.4350 YZZ -1.4282 + ZZZ 6.8432 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1154.2450 XXXY 43.4908 XXYY -241.3688 + XYYY -16.3847 YYYY -338.7284 XXXZ -142.7241 + XXYZ -24.6438 XYYZ -8.1716 YYYZ -6.5842 + XXZZ -191.3789 XYZZ 0.2031 YYZZ -71.6238 + XZZZ -21.9971 YZZZ -12.8674 ZZZZ -123.5304 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0023156 0.0009434 -0.0008197 -0.0011142 0.0006614 0.0001105 + 2 0.0005703 0.0039829 0.0003114 -0.0019572 0.0002025 0.0007340 + 3 0.0002743 -0.0011562 0.0005877 0.0004162 0.0001967 -0.0000551 + 7 8 9 10 11 12 + 1 -0.0000293 0.0001209 -0.0000170 -0.0014409 -0.0006478 0.0001128 + 2 -0.0003322 -0.0001027 0.0001064 -0.0016138 -0.0008038 -0.0006067 + 3 -0.0004776 0.0001063 0.0000940 -0.0001143 -0.0002760 0.0004019 + 13 14 15 16 17 18 + 1 -0.0007430 0.0002285 -0.0001155 0.0001020 0.0001796 0.0001527 + 2 -0.0002475 -0.0001027 -0.0001585 0.0000005 0.0000736 -0.0000563 + 3 -0.0003020 0.0000327 0.0002162 -0.0000313 0.0000595 0.0000271 + Max gradient component = 3.983E-03 + RMS gradient = 8.497E-04 + Gradient time: CPU 97.34 s wall 6.12 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 15 E= -384.606483 |G|= 0.006244 S_lin= 1.4968 S_tot= 1.6589 + ------------------------------------------------------------------------ + IRC -- SD step length = 0.150000000000000 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5358281109 -1.3144127048 0.4398342101 + 2 O -2.9882489414 -0.7690448974 -0.6163219762 + 3 H -3.0292871826 -0.9717351059 1.1754265212 + 4 H -1.7434213163 1.0076969105 -0.3593244417 + 5 C -0.9556802148 1.6268268840 -0.0202801536 + 6 C 0.2352646092 0.8044952970 0.4817037349 + 7 C 0.8309960593 -0.0886720220 -0.5847717656 + 8 C 2.0461251263 -0.8732075993 -0.1211664975 + 9 O 3.1235601749 -0.0507707847 0.2885096349 + 10 H -0.6527056544 2.2724745018 -0.8684463781 + 11 H -1.3355042717 2.2913002028 0.7658854178 + 12 H -0.0709810630 0.2008863965 1.3260468375 + 13 H 1.0236536547 1.4839026945 0.8606281318 + 14 H 0.0716431327 -0.8035752263 -0.9362749559 + 15 H 1.1090079667 0.5095411614 -1.4688973109 + 16 H 1.7889078730 -1.4741132430 0.7563875850 + 17 H 2.3694854788 -1.5691457355 -0.9061320896 + 18 H 3.4073379271 0.4701092824 -0.4641384600 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 313.05355797 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000123 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6388 shell pairs + There are 34530 function pairs ( 43433 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6015786944 2.43e-04 + 2 -384.6037399339 5.25e-05 + 3 -384.6038437870 4.89e-05 + 4 -384.6039043561 1.34e-05 + 5 -384.6039141260 7.28e-06 + 6 -384.6039184989 2.81e-06 + 7 -384.6039213629 1.93e-06 + 8 -384.6039235666 1.38e-06 + 9 -384.6039250630 1.07e-06 + 10 -384.6039260399 6.38e-07 + 11 -384.6039263780 2.25e-07 + 12 -384.6039264016 7.06e-08 + 13 -384.6039264026 2.93e-08 + 14 -384.6039264027 9.46e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 440.51s wall 28.00s + = 0.753848692 + SCF energy in the final basis set = -384.6039264027 + Total energy in the final basis set = -384.6039264027 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3835 -19.3370 -19.2409 -10.3204 -10.2732 -10.2715 -10.2631 -1.3502 + -1.1196 -0.9828 -0.8911 -0.8144 -0.7272 -0.6803 -0.6758 -0.6187 + -0.5940 -0.5815 -0.5567 -0.5308 -0.5108 -0.4936 -0.4501 -0.4349 + -0.4246 -0.4074 -0.3975 -0.3900 -0.3854 -0.3532 + -- Virtual -- + 0.0890 0.1117 0.1377 0.1523 0.1565 0.1815 0.1968 0.2009 + 0.2065 0.2139 0.2181 0.2248 0.2518 0.2622 0.2794 0.2960 + 0.3147 0.3209 0.3316 0.3467 0.3772 0.3882 0.4120 0.4375 + 0.4414 0.4536 0.4614 0.4662 0.4878 0.4996 0.5034 0.5091 + 0.5208 0.5233 0.5310 0.5383 0.5437 0.5542 0.5572 0.5700 + 0.5828 0.6041 0.6257 0.6324 0.6407 0.6527 0.6707 0.6876 + 0.7010 0.7168 0.7351 0.7508 0.7788 0.8388 0.8557 0.8859 + 0.8986 0.9124 0.9217 0.9394 0.9711 0.9771 1.0511 1.0774 + 1.0823 1.1227 1.1520 1.1975 1.2127 1.2201 1.2484 1.2635 + 1.2738 1.2926 1.3010 1.3320 1.3766 1.3844 1.4736 1.4791 + 1.5471 1.5615 1.5713 1.6029 1.6361 1.6413 1.6451 1.6557 + 1.6659 1.6791 1.6951 1.6995 1.7195 1.7498 1.7825 1.8102 + 1.8455 1.8620 1.8856 1.9019 1.9259 1.9303 1.9508 1.9720 + 1.9881 2.0230 2.0318 2.0503 2.0666 2.1065 2.1363 2.1555 + 2.1638 2.1899 2.2000 2.2206 2.2725 2.3023 2.3177 2.3337 + 2.3855 2.3911 2.3976 2.4151 2.4365 2.4496 2.4802 2.5062 + 2.5237 2.5406 2.5686 2.5732 2.5826 2.6161 2.6236 2.6474 + 2.6698 2.6942 2.7058 2.7442 2.7488 2.7631 2.7703 2.7818 + 2.7904 2.7961 2.8165 2.8371 2.8563 2.8861 2.8980 2.9411 + 2.9613 2.9998 3.0230 3.0285 3.0653 3.1131 3.1397 3.1595 + 3.1846 3.1949 3.2337 3.2360 3.2627 3.3097 3.3228 3.3411 + 3.3545 3.3896 3.4044 3.4339 3.4537 3.4668 3.5375 3.5399 + 3.5595 3.5913 3.6097 3.6318 3.6708 3.6937 3.7685 3.8025 + 3.8235 3.8328 3.9162 3.9540 3.9759 4.0021 4.0321 4.0538 + 4.1137 4.1665 4.2162 4.2680 4.3457 4.3872 4.4091 4.4510 + 4.5516 4.6076 4.6391 4.6740 4.6930 4.7215 4.7446 4.7557 + 4.7780 4.8101 4.8323 4.8980 4.9710 5.0069 5.1271 5.1517 + 5.1819 5.3560 5.3701 5.4429 5.5667 5.6368 5.6890 5.8430 + 5.8805 6.0144 6.1616 6.2190 6.2676 6.3104 6.3751 6.3986 + 6.4034 6.4452 6.4532 6.5124 6.5517 6.7852 6.8607 6.8786 + 7.0675 7.1526 7.2427 7.3603 7.4253 8.6571 22.4537 22.5129 + 22.5804 22.6166 43.3821 43.7737 43.8759 + + Beta MOs + -- Occupied -- +-19.3755 -19.3190 -19.2409 -10.3204 -10.2732 -10.2715 -10.2629 -1.3218 + -1.1196 -0.9411 -0.8910 -0.8141 -0.7269 -0.6758 -0.6616 -0.5815 + -0.5774 -0.5617 -0.5342 -0.5305 -0.5078 -0.4921 -0.4489 -0.4343 + -0.4244 -0.4051 -0.3958 -0.3691 -0.3532 + -- Virtual -- + -0.0414 0.0907 0.1118 0.1382 0.1527 0.1568 0.1829 0.1986 + 0.2013 0.2069 0.2141 0.2216 0.2324 0.2530 0.2679 0.2800 + 0.2967 0.3162 0.3210 0.3329 0.3479 0.3777 0.3890 0.4121 + 0.4380 0.4447 0.4560 0.4620 0.4667 0.4890 0.5022 0.5051 + 0.5138 0.5218 0.5239 0.5327 0.5406 0.5447 0.5552 0.5585 + 0.5708 0.5838 0.6056 0.6285 0.6394 0.6427 0.6535 0.6714 + 0.6888 0.7061 0.7175 0.7366 0.7531 0.7809 0.8420 0.8593 + 0.8870 0.8988 0.9144 0.9221 0.9406 0.9714 0.9776 1.0515 + 1.0777 1.0829 1.1239 1.1533 1.1987 1.2139 1.2223 1.2505 + 1.2655 1.2746 1.2951 1.3018 1.3430 1.3826 1.3956 1.4766 + 1.4912 1.5475 1.5629 1.5958 1.6039 1.6379 1.6419 1.6476 + 1.6560 1.6672 1.6799 1.6959 1.7012 1.7201 1.7501 1.7904 + 1.8104 1.8459 1.8629 1.8916 1.9023 1.9266 1.9355 1.9538 + 1.9726 1.9883 2.0237 2.0327 2.0520 2.0681 2.1226 2.1375 + 2.1571 2.1653 2.1998 2.2049 2.2396 2.2734 2.3063 2.3189 + 2.3340 2.3869 2.3919 2.4007 2.4173 2.4370 2.4504 2.4808 + 2.5071 2.5255 2.5413 2.5713 2.5740 2.6069 2.6240 2.6339 + 2.6485 2.6717 2.6961 2.7062 2.7448 2.7490 2.7644 2.7717 + 2.7890 2.7934 2.7998 2.8188 2.8386 2.8866 2.8916 2.8998 + 2.9557 2.9622 3.0071 3.0257 3.0394 3.0766 3.1152 3.1440 + 3.1604 3.1849 3.1960 3.2339 3.2366 3.2630 3.3098 3.3231 + 3.3413 3.3547 3.3898 3.4046 3.4340 3.4538 3.4670 3.5376 + 3.5404 3.5596 3.5915 3.6099 3.6320 3.6710 3.6939 3.7688 + 3.8105 3.8240 3.8329 3.9164 3.9541 3.9760 4.0022 4.0322 + 4.0540 4.1137 4.1666 4.2162 4.2682 4.3600 4.3874 4.4094 + 4.4512 4.5525 4.6088 4.6393 4.6755 4.7020 4.7367 4.7473 + 4.7742 4.7806 4.8258 4.8338 4.9281 4.9716 5.0181 5.1273 + 5.1977 5.2318 5.3560 5.3971 5.4429 5.5667 5.6610 5.7157 + 5.8430 5.8805 6.0144 6.1922 6.2712 6.3128 6.3311 6.3987 + 6.4163 6.4488 6.4882 6.4920 6.5327 6.5518 6.7852 6.8747 + 6.8788 7.0675 7.1870 7.2427 7.3673 7.4430 8.6745 22.4538 + 22.5130 22.5804 22.6166 43.3964 43.7868 43.8761 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.146950 0.276834 + 2 O -0.183397 0.723458 + 3 H 0.342228 -0.007612 + 4 H 0.106170 -0.003797 + 5 C -0.346024 0.008653 + 6 C -0.143010 0.000254 + 7 C -0.255111 -0.000402 + 8 C 0.024006 0.000015 + 9 O -0.475364 0.000018 + 10 H 0.102969 -0.000352 + 11 H 0.113285 0.000378 + 12 H 0.073595 0.000915 + 13 H 0.102360 0.001583 + 14 H 0.109680 0.000035 + 15 H 0.088901 0.000032 + 16 H 0.085398 -0.000014 + 17 H 0.094936 -0.000002 + 18 H 0.306328 0.000003 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4197 Y 0.1189 Z 0.6338 + Tot 1.5593 + Quadrupole Moments (Debye-Ang) + XX -44.6563 XY 2.4957 YY -44.3522 + XZ -12.7250 YZ -2.4305 ZZ -42.3371 + Octopole Moments (Debye-Ang^2) + XXX -29.2031 XXY 3.4545 XYY 2.6406 + YYY 2.5703 XXZ 4.4396 XYZ 3.4631 + YYZ 2.0333 XZZ -7.0224 YZZ -1.1691 + ZZZ 6.7801 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1164.3925 XXXY 39.5590 XXYY -242.6879 + XYYY -19.0767 YYYY -341.7770 XXXZ -143.3712 + XXYZ -25.1296 XYYZ -8.2930 YYYZ -6.7004 + XXZZ -193.1292 XYZZ -1.0307 YYZZ -72.3078 + XZZZ -21.5771 YZZZ -13.0380 ZZZZ -122.6375 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0269281 0.0157016 0.0130807 0.0160526 -0.0236613 -0.0045434 + 2 0.0279756 -0.0145323 -0.0096051 0.0114063 -0.0210624 -0.0165812 + 3 -0.0142011 0.0317706 -0.0178402 0.0072458 -0.0034318 0.0016103 + 7 8 9 10 11 12 + 1 0.0014537 -0.0005873 -0.0001410 0.0022747 -0.0006494 0.0021252 + 2 0.0043616 0.0016698 0.0001309 0.0053334 0.0026334 0.0052842 + 3 0.0081867 -0.0019009 0.0000339 -0.0070899 0.0022030 -0.0061477 + 13 14 15 16 17 18 + 1 0.0068575 -0.0024225 0.0010116 -0.0002405 0.0006139 0.0000019 + 2 0.0053613 -0.0019925 0.0009765 -0.0005866 -0.0005412 -0.0002315 + 3 0.0027172 -0.0009719 -0.0032624 0.0009230 -0.0000216 0.0001771 + Max gradient component = 3.177E-02 + RMS gradient = 1.044E-02 + Gradient time: CPU 97.41 s wall 6.13 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.150000 + IRC --- Point 1 E = -384.606483 |G| = 0.006244 G.D1 = -0.006244 + IRC --- Point 2 E = -384.603926 |G| = 0.076692 G.D1 = 0.041326 + IRC --- Angle(G1/G2) = 122.61 Deg. Curvature = 0.3171 + IRC --- Minimum along SD direction = 0.019690 + IRC --- SD step rejected. Backing up to the estimated minimum. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5102559835 -1.3081150013 0.4428629252 + 2 O -2.9778309850 -0.7250607129 -0.6290905505 + 3 H -3.0383390560 -0.9682957194 1.1819162492 + 4 H -1.7557252463 0.9860830247 -0.3547278430 + 5 C -0.9483759860 1.6290635340 -0.0181074894 + 6 C 0.2364844222 0.8126009513 0.4810950162 + 7 C 0.8306725219 -0.0923410723 -0.5900458275 + 8 C 2.0474597829 -0.8743419595 -0.1199922444 + 9 O 3.1233728376 -0.0495962126 0.2895477559 + 10 H -0.6686178950 2.2546523874 -0.8697088501 + 11 H -1.3426581006 2.2824231372 0.7628377581 + 12 H -0.0697357070 0.1941863555 1.3304848500 + 13 H 1.0154487032 1.4811695865 0.8572935485 + 14 H 0.0741666609 -0.8047095718 -0.9359141944 + 15 H 1.1077321840 0.5077909799 -1.4665096001 + 16 H 1.7900340400 -1.4741078732 0.7560413811 + 17 H 2.3714691274 -1.5683331237 -0.9054751436 + 18 H 3.4090239268 0.4694873023 -0.4638396969 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.70423097 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6047804111 2.13e-04 + 2 -384.6064032233 4.63e-05 + 3 -384.6064782565 4.54e-05 + 4 -384.6065301047 1.25e-05 + 5 -384.6065381938 6.50e-06 + 6 -384.6065417681 2.47e-06 + 7 -384.6065439172 1.69e-06 + 8 -384.6065455495 1.21e-06 + 9 -384.6065466107 9.76e-07 + 10 -384.6065474336 6.31e-07 + 11 -384.6065478348 2.61e-07 + 12 -384.6065478774 8.85e-08 + 13 -384.6065478796 3.69e-08 + 14 -384.6065478797 1.17e-08 + 15 -384.6065478798 4.44e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 463.99s wall 29.00s + = 0.754000505 + SCF energy in the final basis set = -384.6065478798 + Total energy in the final basis set = -384.6065478798 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3431 -19.2407 -10.3200 -10.2722 -10.2708 -10.2626 -1.3268 + -1.1193 -0.9831 -0.8902 -0.8144 -0.7262 -0.6761 -0.6714 -0.6093 + -0.5875 -0.5813 -0.5557 -0.5302 -0.5105 -0.4924 -0.4495 -0.4359 + -0.4240 -0.4093 -0.3984 -0.3967 -0.3892 -0.3527 + -- Virtual -- + 0.0856 0.1121 0.1380 0.1519 0.1567 0.1760 0.1913 0.2022 + 0.2054 0.2094 0.2146 0.2232 0.2501 0.2590 0.2791 0.2966 + 0.3135 0.3213 0.3334 0.3474 0.3784 0.3879 0.4122 0.4369 + 0.4390 0.4521 0.4595 0.4665 0.4879 0.4977 0.5034 0.5092 + 0.5216 0.5236 0.5313 0.5374 0.5453 0.5552 0.5578 0.5716 + 0.5845 0.6048 0.6259 0.6323 0.6416 0.6528 0.6688 0.6891 + 0.7013 0.7179 0.7347 0.7517 0.7813 0.8430 0.8570 0.8877 + 0.8996 0.9131 0.9236 0.9401 0.9704 0.9776 1.0516 1.0774 + 1.0837 1.1216 1.1529 1.1974 1.2128 1.2208 1.2475 1.2567 + 1.2740 1.2916 1.2998 1.3264 1.3744 1.3829 1.4753 1.4812 + 1.5472 1.5617 1.5641 1.6000 1.6336 1.6439 1.6478 1.6548 + 1.6701 1.6841 1.6948 1.7007 1.7205 1.7503 1.7887 1.8108 + 1.8464 1.8592 1.8745 1.8996 1.9149 1.9280 1.9537 1.9731 + 1.9879 2.0235 2.0341 2.0521 2.0666 2.1061 2.1346 2.1540 + 2.1666 2.1792 2.1879 2.2170 2.2727 2.3023 2.3191 2.3343 + 2.3790 2.3897 2.3932 2.4143 2.4344 2.4497 2.4803 2.5093 + 2.5259 2.5410 2.5684 2.5741 2.5801 2.6030 2.6260 2.6521 + 2.6717 2.6868 2.7061 2.7418 2.7477 2.7535 2.7659 2.7722 + 2.7844 2.7919 2.8158 2.8380 2.8484 2.8852 2.8930 2.9099 + 2.9604 2.9982 3.0173 3.0276 3.0656 3.1120 3.1434 3.1592 + 3.1820 3.1951 3.2343 3.2368 3.2608 3.3090 3.3207 3.3406 + 3.3518 3.3908 3.4037 3.4319 3.4554 3.4724 3.5365 3.5410 + 3.5658 3.5870 3.6059 3.6320 3.6722 3.6912 3.7668 3.7786 + 3.8221 3.8349 3.9180 3.9562 3.9792 4.0000 4.0341 4.0557 + 4.1155 4.1670 4.2189 4.2656 4.3013 4.3893 4.4070 4.4759 + 4.5342 4.6102 4.6345 4.6692 4.6935 4.7166 4.7492 4.7768 + 4.7806 4.8087 4.8284 4.8745 4.9689 4.9846 5.1270 5.1602 + 5.1774 5.3558 5.3573 5.4427 5.5668 5.5934 5.6220 5.8431 + 5.8800 6.0140 6.0791 6.1928 6.2172 6.2422 6.3590 6.3781 + 6.3985 6.4272 6.4474 6.4809 6.5520 6.7848 6.8329 6.8785 + 7.0674 7.0901 7.2426 7.2788 7.3699 8.5441 22.4536 22.5199 + 22.5828 22.6123 43.3476 43.7789 43.8751 + + Beta MOs + -- Occupied -- +-19.3759 -19.3249 -19.2407 -10.3200 -10.2722 -10.2708 -10.2624 -1.2982 + -1.1192 -0.9394 -0.8900 -0.8141 -0.7259 -0.6756 -0.6547 -0.5812 + -0.5724 -0.5596 -0.5306 -0.5267 -0.5061 -0.4900 -0.4479 -0.4348 + -0.4236 -0.4043 -0.3957 -0.3755 -0.3527 + -- Virtual -- + -0.0495 0.0877 0.1122 0.1389 0.1522 0.1573 0.1816 0.1969 + 0.2026 0.2070 0.2140 0.2152 0.2239 0.2517 0.2625 0.2796 + 0.2972 0.3147 0.3213 0.3345 0.3484 0.3789 0.3888 0.4124 + 0.4371 0.4433 0.4542 0.4602 0.4672 0.4898 0.5015 0.5050 + 0.5119 0.5223 0.5247 0.5322 0.5398 0.5463 0.5562 0.5591 + 0.5723 0.5855 0.6063 0.6290 0.6387 0.6438 0.6536 0.6695 + 0.6902 0.7074 0.7184 0.7362 0.7533 0.7834 0.8456 0.8615 + 0.8888 0.8998 0.9150 0.9241 0.9415 0.9707 0.9782 1.0521 + 1.0777 1.0844 1.1229 1.1543 1.1987 1.2139 1.2229 1.2490 + 1.2588 1.2751 1.2941 1.3006 1.3393 1.3818 1.3896 1.4770 + 1.4949 1.5477 1.5631 1.5892 1.6014 1.6350 1.6444 1.6501 + 1.6551 1.6712 1.6851 1.6957 1.7027 1.7213 1.7506 1.7960 + 1.8110 1.8471 1.8609 1.8787 1.9009 1.9220 1.9284 1.9553 + 1.9737 1.9880 2.0240 2.0352 2.0538 2.0684 2.1221 2.1376 + 2.1565 2.1685 2.1865 2.2023 2.2257 2.2736 2.3062 2.3204 + 2.3345 2.3844 2.3901 2.3941 2.4152 2.4351 2.4508 2.4809 + 2.5101 2.5282 2.5418 2.5715 2.5746 2.6057 2.6120 2.6327 + 2.6535 2.6731 2.6884 2.7064 2.7462 2.7513 2.7571 2.7682 + 2.7732 2.7905 2.7928 2.8176 2.8405 2.8741 2.8870 2.8992 + 2.9234 2.9615 3.0071 3.0252 3.0313 3.0785 3.1141 3.1476 + 3.1601 3.1824 3.1963 3.2345 3.2375 3.2611 3.3092 3.3210 + 3.3408 3.3520 3.3909 3.4038 3.4321 3.4555 3.4727 3.5370 + 3.5412 3.5660 3.5873 3.6061 3.6322 3.6725 3.6914 3.7694 + 3.7837 3.8223 3.8351 3.9183 3.9563 3.9793 4.0001 4.0343 + 4.0559 4.1156 4.1672 4.2190 4.2659 4.3164 4.3895 4.4073 + 4.4761 4.5351 4.6110 4.6347 4.6707 4.7022 4.7335 4.7502 + 4.7786 4.8006 4.8216 4.8299 4.9079 4.9693 4.9947 5.1273 + 5.2082 5.2285 5.3559 5.3828 5.4427 5.5669 5.6171 5.6483 + 5.8431 5.8800 6.0140 6.1032 6.2382 6.2591 6.2714 6.3983 + 6.4077 6.4272 6.4684 6.4766 6.5096 6.5520 6.7848 6.8481 + 6.8786 7.0674 7.1257 7.2426 7.2887 7.3853 8.5605 22.4538 + 22.5200 22.5828 22.6123 43.3621 43.7919 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.165652 0.262081 + 2 O -0.172194 0.735385 + 3 H 0.348313 -0.007779 + 4 H 0.103914 -0.004973 + 5 C -0.346670 0.012498 + 6 C -0.139704 0.000280 + 7 C -0.255018 -0.000425 + 8 C 0.023210 -0.000003 + 9 O -0.475725 0.000025 + 10 H 0.104546 -0.000384 + 11 H 0.113813 0.000368 + 12 H 0.071597 0.000860 + 13 H 0.103260 0.001960 + 14 H 0.110684 0.000087 + 15 H 0.088686 0.000026 + 16 H 0.086086 -0.000008 + 17 H 0.094435 -0.000001 + 18 H 0.306418 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4661 Y 0.1155 Z 0.5826 + Tot 1.5818 + Quadrupole Moments (Debye-Ang) + XX -44.3881 XY 2.5477 YY -44.3393 + XZ -12.5981 YZ -2.4070 ZZ -42.3049 + Octopole Moments (Debye-Ang^2) + XXX -30.5431 XXY 3.0196 XYY 2.5108 + YYY 2.0347 XXZ 4.1055 XYZ 3.3394 + YYZ 1.9881 XZZ -7.3824 YZZ -1.3950 + ZZZ 6.8360 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.5627 XXXY 42.9943 XXYY -241.5334 + XYYY -16.7303 YYYY -339.1192 XXXZ -142.8109 + XXYZ -24.7066 XYYZ -8.1872 YYYZ -6.6023 + XXZZ -191.6029 XYZZ 0.0443 YYZZ -71.7108 + XZZZ -21.9451 YZZZ -12.8924 ZZZZ -123.4104 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0012982 0.0026617 0.0009832 0.0009715 -0.0023282 -0.0005332 + 2 0.0038865 0.0017013 -0.0008856 -0.0003014 -0.0024534 -0.0015555 + 3 -0.0012647 0.0026586 -0.0016871 0.0012118 -0.0001241 0.0001174 + 7 8 9 10 11 12 + 1 0.0001784 0.0000288 -0.0000336 -0.0009657 -0.0006577 0.0003656 + 2 0.0002743 0.0001302 0.0001101 -0.0006940 -0.0003618 0.0001527 + 3 0.0006526 -0.0001575 0.0000856 -0.0010766 0.0000426 -0.0004231 + 13 14 15 16 17 18 + 1 0.0002970 -0.0001297 0.0000340 0.0000567 0.0002365 0.0001330 + 2 0.0005217 -0.0003574 -0.0000040 -0.0000772 -0.0000068 -0.0000796 + 3 0.0001171 -0.0000987 -0.0002445 0.0000946 0.0000488 0.0000471 + Max gradient component = 3.887E-03 + RMS gradient = 1.067E-03 + Gradient time: CPU 97.52 s wall 6.13 s + IRC --- Status = 2. Assess steepest descent step + IRC --- Previous SD length = 0.019690 + IRC --- Point 1 E = -384.606483 |G| = 0.006244 G.D1 = -0.006244 + IRC --- Point 2 E = -384.606548 |G| = 0.007840 G.D1 = -0.000334 + IRC --- Angle(G1/G2) = 87.56 Deg. Curvature = 0.3002 + IRC --- Minimum along SD direction = 0.020803 + IRC --- Corrector step required + IRC --- equal length displacement: B_eq = 0.027245 + IRC --- chosen bisector length : B_len = 0.013623 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5074614683 -1.3102216565 0.4439320513 + 2 O -2.9788125071 -0.7228681674 -0.6318217368 + 3 H -3.0396762036 -0.9674474645 1.1835275730 + 4 H -1.7573003024 0.9846503852 -0.3551857645 + 5 C -0.9462772030 1.6308627092 -0.0178609028 + 6 C 0.2369308735 0.8142469062 0.4809710096 + 7 C 0.8305295556 -0.0928005252 -0.5908778793 + 8 C 2.0475414877 -0.8745141504 -0.1197988878 + 9 O 3.1233809987 -0.0495806454 0.2895693228 + 10 H -0.6691783988 2.2537670896 -0.8690888928 + 11 H -1.3427615262 2.2819929164 0.7625791999 + 12 H -0.0698845346 0.1935787116 1.3311012356 + 13 H 1.0146315123 1.4806164334 0.8569638295 + 14 H 0.0744434944 -0.8045577840 -0.9358213326 + 15 H 1.1076131843 0.5076614295 -1.4661667824 + 16 H 1.7900814684 -1.4740561912 0.7559523717 + 17 H 2.3714618644 -1.5682671903 -0.9054579306 + 18 H 3.4090629523 0.4694932058 -0.4638484399 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.54171657 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6065005089 3.45e-05 + 2 -384.6065411378 7.57e-06 + 3 -384.6065426891 7.59e-06 + 4 -384.6065440748 1.95e-06 + 5 -384.6065442350 9.80e-07 + 6 -384.6065442868 2.97e-07 + 7 -384.6065443010 1.41e-07 + 8 -384.6065443045 4.21e-08 + 9 -384.6065443049 2.90e-08 + 10 -384.6065443051 2.10e-08 + 11 -384.6065443053 1.73e-08 + 12 -384.6065443056 1.13e-08 + 13 -384.6065443057 5.15e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 371.00s wall 23.00s + = 0.754030832 + SCF energy in the final basis set = -384.6065443057 + Total energy in the final basis set = -384.6065443057 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3442 -19.2407 -10.3200 -10.2721 -10.2708 -10.2627 -1.3226 + -1.1192 -0.9832 -0.8901 -0.8145 -0.7261 -0.6760 -0.6698 -0.6076 + -0.5863 -0.5812 -0.5557 -0.5302 -0.5106 -0.4923 -0.4495 -0.4361 + -0.4240 -0.4098 -0.3986 -0.3977 -0.3898 -0.3526 + -- Virtual -- + 0.0848 0.1121 0.1379 0.1518 0.1565 0.1736 0.1901 0.2023 + 0.2050 0.2092 0.2147 0.2231 0.2496 0.2584 0.2790 0.2966 + 0.3133 0.3213 0.3335 0.3474 0.3786 0.3878 0.4123 0.4365 + 0.4386 0.4518 0.4592 0.4666 0.4877 0.4973 0.5034 0.5093 + 0.5213 0.5239 0.5313 0.5371 0.5455 0.5553 0.5579 0.5719 + 0.5847 0.6048 0.6258 0.6322 0.6415 0.6528 0.6685 0.6892 + 0.7011 0.7178 0.7345 0.7516 0.7814 0.8431 0.8568 0.8880 + 0.8996 0.9129 0.9239 0.9400 0.9702 0.9776 1.0517 1.0774 + 1.0838 1.1217 1.1529 1.1974 1.2126 1.2209 1.2472 1.2556 + 1.2740 1.2912 1.2996 1.3253 1.3735 1.3827 1.4754 1.4816 + 1.5472 1.5614 1.5632 1.5994 1.6326 1.6443 1.6481 1.6545 + 1.6706 1.6847 1.6947 1.7009 1.7207 1.7504 1.7887 1.8109 + 1.8463 1.8584 1.8723 1.8987 1.9121 1.9280 1.9538 1.9730 + 1.9877 2.0234 2.0342 2.0522 2.0661 2.1054 2.1334 2.1536 + 2.1667 2.1769 2.1855 2.2169 2.2727 2.3021 2.3191 2.3344 + 2.3764 2.3897 2.3931 2.4141 2.4338 2.4496 2.4801 2.5096 + 2.5261 2.5409 2.5681 2.5742 2.5796 2.6002 2.6263 2.6526 + 2.6719 2.6855 2.7061 2.7369 2.7471 2.7540 2.7653 2.7722 + 2.7834 2.7914 2.8158 2.8376 2.8467 2.8849 2.8900 2.9068 + 2.9602 2.9977 3.0161 3.0276 3.0653 3.1117 3.1434 3.1591 + 3.1815 3.1949 3.2344 3.2367 3.2605 3.3088 3.3201 3.3405 + 3.3514 3.3909 3.4035 3.4315 3.4556 3.4730 3.5359 3.5411 + 3.5666 3.5861 3.6053 3.6319 3.6722 3.6909 3.7638 3.7767 + 3.8218 3.8351 3.9181 3.9564 3.9797 3.9995 4.0345 4.0558 + 4.1158 4.1667 4.2194 4.2650 4.2920 4.3893 4.4062 4.4797 + 4.5311 4.6103 4.6340 4.6684 4.6937 4.7158 4.7498 4.7783 + 4.7841 4.8084 4.8279 4.8711 4.9685 4.9819 5.1268 5.1610 + 5.1768 5.3547 5.3561 5.4427 5.5668 5.5856 5.6104 5.8432 + 5.8799 6.0139 6.0628 6.1786 6.2167 6.2289 6.3557 6.3727 + 6.3985 6.4250 6.4454 6.4750 6.5520 6.7847 6.8283 6.8785 + 7.0673 7.0794 7.2425 7.2634 7.3599 8.5214 22.4534 22.5209 + 22.5832 22.6117 43.3400 43.7786 43.8750 + + Beta MOs + -- Occupied -- +-19.3760 -19.3259 -19.2407 -10.3200 -10.2721 -10.2708 -10.2625 -1.2941 + -1.1192 -0.9392 -0.8899 -0.8142 -0.7258 -0.6756 -0.6533 -0.5812 + -0.5714 -0.5593 -0.5304 -0.5257 -0.5058 -0.4897 -0.4479 -0.4349 + -0.4235 -0.4042 -0.3958 -0.3765 -0.3526 + -- Virtual -- + -0.0508 0.0870 0.1122 0.1389 0.1521 0.1573 0.1808 0.1957 + 0.2027 0.2067 0.2126 0.2150 0.2237 0.2513 0.2615 0.2795 + 0.2972 0.3144 0.3214 0.3346 0.3484 0.3791 0.3886 0.4124 + 0.4368 0.4429 0.4537 0.4600 0.4672 0.4899 0.5012 0.5049 + 0.5117 0.5220 0.5252 0.5321 0.5395 0.5465 0.5562 0.5592 + 0.5725 0.5857 0.6064 0.6290 0.6385 0.6438 0.6536 0.6692 + 0.6902 0.7073 0.7184 0.7360 0.7532 0.7834 0.8458 0.8614 + 0.8891 0.8998 0.9149 0.9245 0.9414 0.9705 0.9782 1.0522 + 1.0777 1.0845 1.1230 1.1543 1.1987 1.2137 1.2229 1.2485 + 1.2577 1.2750 1.2938 1.3005 1.3384 1.3816 1.3882 1.4770 + 1.4956 1.5477 1.5630 1.5883 1.6008 1.6341 1.6447 1.6504 + 1.6549 1.6717 1.6857 1.6956 1.7030 1.7215 1.7507 1.7959 + 1.8111 1.8471 1.8604 1.8761 1.9004 1.9191 1.9284 1.9555 + 1.9736 1.9878 2.0239 2.0353 2.0538 2.0679 2.1215 2.1368 + 2.1563 2.1686 2.1839 2.2007 2.2242 2.2736 2.3060 2.3205 + 2.3346 2.3819 2.3900 2.3940 2.4149 2.4345 2.4508 2.4807 + 2.5103 2.5285 2.5416 2.5713 2.5746 2.6045 2.6101 2.6327 + 2.6540 2.6733 2.6871 2.7064 2.7449 2.7491 2.7562 2.7671 + 2.7732 2.7899 2.7924 2.8176 2.8409 2.8704 2.8866 2.8989 + 2.9182 2.9614 3.0069 3.0245 3.0305 3.0785 3.1138 3.1475 + 3.1600 3.1819 3.1960 3.2346 3.2373 3.2608 3.3090 3.3204 + 3.3406 3.3516 3.3910 3.4037 3.4317 3.4557 3.4732 3.5364 + 3.5414 3.5668 3.5864 3.6055 3.6321 3.6725 3.6911 3.7680 + 3.7802 3.8220 3.8353 3.9184 3.9565 3.9798 3.9996 4.0346 + 4.0561 4.1158 4.1670 4.2195 4.2653 4.3072 4.3895 4.4065 + 4.4799 4.5320 4.6111 4.6343 4.6699 4.7023 4.7330 4.7507 + 4.7790 4.8053 4.8209 4.8293 4.9048 4.9689 4.9921 5.1271 + 5.2094 5.2281 5.3559 5.3802 5.4427 5.5669 5.6092 5.6366 + 5.8432 5.8799 6.0139 6.0863 6.2238 6.2454 6.2712 6.3982 + 6.4054 6.4222 6.4654 6.4730 6.5056 6.5520 6.7847 6.8438 + 6.8785 7.0674 7.1152 7.2426 7.2737 7.3751 8.5377 22.4536 + 22.5210 22.5832 22.6118 43.3546 43.7916 43.8752 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.168849 0.259327 + 2 O -0.170186 0.737828 + 3 H 0.349236 -0.007803 + 4 H 0.103481 -0.005149 + 5 C -0.346906 0.012982 + 6 C -0.139292 0.000264 + 7 C -0.255049 -0.000414 + 8 C 0.023121 -0.000006 + 9 O -0.475772 0.000026 + 10 H 0.104915 -0.000382 + 11 H 0.113981 0.000363 + 12 H 0.071321 0.000854 + 13 H 0.103427 0.001997 + 14 H 0.110918 0.000091 + 15 H 0.088648 0.000025 + 16 H 0.086222 -0.000007 + 17 H 0.094349 -0.000001 + 18 H 0.306434 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4681 Y 0.1251 Z 0.5749 + Tot 1.5816 + Quadrupole Moments (Debye-Ang) + XX -44.3712 XY 2.5309 YY -44.3496 + XZ -12.5767 YZ -2.4028 ZZ -42.2992 + Octopole Moments (Debye-Ang^2) + XXX -30.6394 XXY 3.0687 XYY 2.5572 + YYY 2.0757 XXZ 4.0614 XYZ 3.3191 + YYZ 1.9822 XZZ -7.4227 YZZ -1.3949 + ZZZ 6.8561 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.1549 XXXY 42.8778 XXYY -241.7170 + XYYY -16.8579 YYYY -339.4465 XXXZ -142.7229 + XXYZ -24.6482 XYYZ -8.1757 YYYZ -6.5918 + XXZZ -191.4748 XYZZ 0.0546 YYZZ -71.7618 + XZZZ -22.0365 YZZZ -12.8858 ZZZZ -123.5766 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0030099 0.0005074 -0.0011688 -0.0013465 0.0009846 0.0002185 + 2 -0.0001473 0.0043268 0.0005462 -0.0020987 0.0006253 0.0008721 + 3 0.0006254 -0.0019322 0.0010086 0.0003038 0.0002207 -0.0000907 + 7 8 9 10 11 12 + 1 -0.0001336 0.0001207 -0.0000100 -0.0014654 -0.0006154 0.0000899 + 2 -0.0004669 -0.0000969 0.0000977 -0.0017061 -0.0008490 -0.0006661 + 3 -0.0005241 0.0001944 0.0000876 0.0000304 -0.0003221 0.0004780 + 13 14 15 16 17 18 + 1 -0.0008293 0.0002975 -0.0001074 0.0001108 0.0001828 0.0001541 + 2 -0.0002917 -0.0000438 -0.0001309 0.0000198 0.0000602 -0.0000507 + 3 -0.0003343 0.0000572 0.0002038 -0.0000682 0.0000334 0.0000282 + Max gradient component = 4.327E-03 + RMS gradient = 9.819E-04 + Gradient time: CPU 97.13 s wall 6.11 s + IRC --- Status = 3. Assess initial corrector step + IRC --- bisector search: b = 0.000000 E = -384.606548 G.B = -0.005425 + IRC --- bisector search: b = 0.013623 E = -384.606544 G.B = 0.005899 + IRC --- performed gradient/energy interpolation + IRC --- bisector search: estimate b(min) = 6.497091464860907E-003 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.5089231871 -1.3091197346 0.4433728267 + 2 O -2.9782991052 -0.7240150157 -0.6303931432 + 3 H -3.0389767858 -0.9678911587 1.1826847426 + 4 H -1.7564764425 0.9853997517 -0.3549462408 + 5 C -0.9473750072 1.6299216199 -0.0179898841 + 6 C 0.2366973495 0.8133859614 0.4810358734 + 7 C 0.8306043366 -0.0925602005 -0.5904426604 + 8 C 2.0474987506 -0.8744240831 -0.1199000263 + 9 O 3.1233767299 -0.0495887881 0.2895580419 + 10 H -0.6688852177 2.2542301597 -0.8694131720 + 11 H -1.3427074277 2.2822179507 0.7627144431 + 12 H -0.0698066878 0.1938965501 1.3307788246 + 13 H 1.0150589579 1.4809057696 0.8571362946 + 14 H 0.0742986919 -0.8046371792 -0.9358699055 + 15 H 1.1076754291 0.5077291930 -1.4663460990 + 16 H 1.7900566602 -1.4740832244 0.7559989296 + 17 H 2.3714656634 -1.5683016779 -0.9054669342 + 18 H 3.4090425393 0.4694901179 -0.4638438667 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 312.62655455 hartrees + There are 30 alpha and 29 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-11 + Nucleus-field energy = 0.0000000121 hartrees + Requested basis set is def2-TZVP + There are 121 shells and 283 basis functions + A cutoff of 1.0D-12 yielded 6391 shell pairs + There are 34553 function pairs ( 43460 Cartesian) + Smallest overlap matrix eigenvalue = 1.96E-04 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2220 Hartree-Fock + 1.0000 wB97X-D + LR-HF + Correlation: 1.0000 wB97X-D + Using SG-2 standard quadrature grid + Dispersion: Grimme D + A unrestricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -384.6065534712 1.80e-05 + 2 -384.6065645551 3.95e-06 + 3 -384.6065649816 3.95e-06 + 4 -384.6065653570 1.01e-06 + 5 -384.6065654002 5.11e-07 + 6 -384.6065654142 1.55e-07 + 7 -384.6065654180 7.31e-08 + 8 -384.6065654190 2.16e-08 + 9 -384.6065654190 1.49e-08 + 10 -384.6065654191 1.08e-08 + 11 -384.6065654192 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 316.02s wall 20.00s + = 0.754014911 + SCF energy in the final basis set = -384.6065654192 + Total energy in the final basis set = -384.6065654192 + + -------------------------------------------------------------- + + Orbital Energies (a.u.) + -------------------------------------------------------------- + + Alpha MOs + -- Occupied -- +-19.3836 -19.3436 -19.2407 -10.3200 -10.2722 -10.2708 -10.2627 -1.3248 + -1.1192 -0.9831 -0.8901 -0.8144 -0.7261 -0.6760 -0.6706 -0.6085 + -0.5869 -0.5813 -0.5557 -0.5302 -0.5105 -0.4924 -0.4495 -0.4360 + -0.4240 -0.4096 -0.3985 -0.3972 -0.3895 -0.3526 + -- Virtual -- + 0.0852 0.1121 0.1379 0.1518 0.1566 0.1749 0.1907 0.2023 + 0.2052 0.2093 0.2147 0.2231 0.2499 0.2587 0.2790 0.2966 + 0.3134 0.3213 0.3335 0.3474 0.3785 0.3878 0.4123 0.4367 + 0.4388 0.4519 0.4593 0.4665 0.4878 0.4975 0.5034 0.5092 + 0.5214 0.5237 0.5313 0.5373 0.5454 0.5553 0.5578 0.5717 + 0.5846 0.6048 0.6258 0.6323 0.6415 0.6528 0.6686 0.6891 + 0.7012 0.7179 0.7346 0.7517 0.7813 0.8431 0.8569 0.8878 + 0.8996 0.9130 0.9237 0.9400 0.9703 0.9776 1.0517 1.0774 + 1.0838 1.1217 1.1529 1.1974 1.2127 1.2208 1.2474 1.2562 + 1.2740 1.2914 1.2997 1.3259 1.3740 1.3828 1.4754 1.4814 + 1.5472 1.5615 1.5637 1.5997 1.6331 1.6441 1.6480 1.6547 + 1.6704 1.6844 1.6947 1.7008 1.7206 1.7503 1.7887 1.8109 + 1.8464 1.8588 1.8734 1.8992 1.9135 1.9280 1.9537 1.9731 + 1.9878 2.0235 2.0342 2.0521 2.0663 2.1058 2.1340 2.1538 + 2.1667 2.1781 2.1867 2.2169 2.2727 2.3022 2.3191 2.3344 + 2.3778 2.3898 2.3932 2.4142 2.4341 2.4496 2.4802 2.5094 + 2.5260 2.5410 2.5683 2.5741 2.5799 2.6017 2.6262 2.6523 + 2.6718 2.6862 2.7061 2.7396 2.7473 2.7537 2.7656 2.7722 + 2.7839 2.7917 2.8158 2.8378 2.8475 2.8851 2.8917 2.9083 + 2.9603 2.9980 3.0167 3.0276 3.0655 3.1119 3.1434 3.1592 + 3.1817 3.1950 3.2343 3.2368 3.2607 3.3089 3.3204 3.3405 + 3.3516 3.3908 3.4036 3.4317 3.4555 3.4727 3.5362 3.5410 + 3.5662 3.5866 3.6056 3.6319 3.6722 3.6910 3.7655 3.7776 + 3.8219 3.8350 3.9181 3.9563 3.9794 3.9998 4.0343 4.0557 + 4.1156 4.1669 4.2192 4.2653 4.2969 4.3893 4.4066 4.4777 + 4.5327 4.6102 4.6342 4.6688 4.6936 4.7162 4.7495 4.7777 + 4.7821 4.8086 4.8282 4.8728 4.9687 4.9832 5.1269 5.1606 + 5.1771 5.3555 5.3565 5.4427 5.5668 5.5897 5.6165 5.8431 + 5.8799 6.0140 6.0714 6.1861 6.2169 6.2358 6.3574 6.3755 + 6.3985 6.4261 6.4465 6.4781 6.5520 6.7848 6.8307 6.8785 + 7.0673 7.0850 7.2426 7.2715 7.3651 8.5333 22.4535 22.5204 + 22.5830 22.6120 43.3440 43.7788 43.8751 + + Beta MOs + -- Occupied -- +-19.3759 -19.3253 -19.2407 -10.3200 -10.2722 -10.2708 -10.2625 -1.2962 + -1.1192 -0.9393 -0.8900 -0.8141 -0.7258 -0.6756 -0.6540 -0.5812 + -0.5719 -0.5594 -0.5305 -0.5262 -0.5059 -0.4898 -0.4479 -0.4349 + -0.4235 -0.4043 -0.3958 -0.3760 -0.3527 + -- Virtual -- + -0.0501 0.0874 0.1122 0.1389 0.1522 0.1573 0.1812 0.1964 + 0.2026 0.2069 0.2134 0.2150 0.2238 0.2515 0.2620 0.2796 + 0.2972 0.3145 0.3214 0.3346 0.3484 0.3790 0.3887 0.4124 + 0.4370 0.4431 0.4540 0.4601 0.4672 0.4898 0.5013 0.5050 + 0.5118 0.5221 0.5249 0.5322 0.5396 0.5464 0.5562 0.5592 + 0.5724 0.5856 0.6064 0.6290 0.6386 0.6438 0.6536 0.6694 + 0.6902 0.7073 0.7184 0.7361 0.7533 0.7834 0.8457 0.8615 + 0.8889 0.8998 0.9149 0.9243 0.9414 0.9706 0.9782 1.0521 + 1.0777 1.0844 1.1230 1.1543 1.1987 1.2138 1.2229 1.2488 + 1.2583 1.2750 1.2940 1.3005 1.3389 1.3817 1.3889 1.4770 + 1.4953 1.5477 1.5631 1.5888 1.6011 1.6346 1.6445 1.6503 + 1.6550 1.6714 1.6854 1.6956 1.7029 1.7214 1.7506 1.7960 + 1.8111 1.8471 1.8607 1.8775 1.9007 1.9206 1.9284 1.9554 + 1.9737 1.9879 2.0240 2.0353 2.0538 2.0682 2.1218 2.1373 + 2.1564 2.1685 2.1853 2.2016 2.2249 2.2736 2.3061 2.3204 + 2.3345 2.3832 2.3901 2.3940 2.4150 2.4348 2.4508 2.4808 + 2.5102 2.5283 2.5417 2.5714 2.5746 2.6052 2.6110 2.6327 + 2.6537 2.6732 2.6878 2.7064 2.7458 2.7503 2.7564 2.7676 + 2.7732 2.7902 2.7926 2.8176 2.8407 2.8724 2.8868 2.8991 + 2.9209 2.9615 3.0070 3.0249 3.0309 3.0785 3.1140 3.1476 + 3.1600 3.1821 3.1962 3.2345 3.2374 3.2609 3.3091 3.3207 + 3.3407 3.3518 3.3910 3.4038 3.4319 3.4556 3.4729 3.5367 + 3.5413 3.5664 3.5868 3.6058 3.6322 3.6725 3.6913 3.7689 + 3.7819 3.8221 3.8352 3.9184 3.9564 3.9795 3.9999 4.0344 + 4.0560 4.1157 4.1671 4.2193 4.2656 4.3120 4.3895 4.4069 + 4.4779 4.5336 4.6111 4.6345 4.6703 4.7022 4.7332 4.7504 + 4.7788 4.8028 4.8213 4.8296 4.9064 4.9691 4.9934 5.1272 + 5.2088 5.2283 5.3559 5.3816 5.4427 5.5669 5.6133 5.6427 + 5.8431 5.8799 6.0140 6.0952 6.2313 6.2526 6.2713 6.3983 + 6.4066 6.4248 6.4669 6.4749 6.5077 6.5520 6.7848 6.8460 + 6.8785 7.0674 7.1207 7.2426 7.2816 7.3804 8.5497 22.4537 + 22.5205 22.5830 22.6121 43.3585 43.7918 43.8753 + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) Spin (a.u.) + -------------------------------------------------------- + 1 O -0.167182 0.260776 + 2 O -0.171236 0.736544 + 3 H 0.348759 -0.007792 + 4 H 0.103707 -0.005056 + 5 C -0.346780 0.012727 + 6 C -0.139506 0.000272 + 7 C -0.255033 -0.000420 + 8 C 0.023167 -0.000004 + 9 O -0.475747 0.000026 + 10 H 0.104721 -0.000383 + 11 H 0.113892 0.000365 + 12 H 0.071464 0.000857 + 13 H 0.103340 0.001978 + 14 H 0.110796 0.000089 + 15 H 0.088668 0.000025 + 16 H 0.086151 -0.000007 + 17 H 0.094394 -0.000001 + 18 H 0.306426 0.000004 + -------------------------------------------------------- + Sum of atomic charges = -0.000000 + Sum of spin charges = 1.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + -0.0000 + Dipole Moment (Debye) + X -1.4671 Y 0.1201 Z 0.5789 + Tot 1.5817 + Quadrupole Moments (Debye-Ang) + XX -44.3801 XY 2.5398 YY -44.3442 + XZ -12.5879 YZ -2.4050 ZZ -42.3022 + Octopole Moments (Debye-Ang^2) + XXX -30.5887 XXY 3.0430 XYY 2.5328 + YYY 2.0540 XXZ 4.0845 XYZ 3.3297 + YYZ 1.9853 XZZ -7.4017 YZZ -1.3950 + ZZZ 6.8456 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1155.3704 XXXY 42.9385 XXYY -241.6207 + XYYY -16.7908 YYYY -339.2752 XXXZ -142.7691 + XXYZ -24.6788 XYYZ -8.1816 YYYZ -6.5974 + XXZZ -191.5416 XYZZ 0.0493 YYZZ -71.7350 + XZZZ -21.9887 YZZZ -12.8893 ZZZZ -123.4895 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 0.0007695 0.0016248 -0.0000466 -0.0001431 -0.0007390 -0.0001763 + 2 0.0019464 0.0029661 -0.0001990 -0.0011655 -0.0009785 -0.0003983 + 3 -0.0003471 0.0004435 -0.0003918 0.0007745 0.0000472 0.0000160 + 7 8 9 10 11 12 + 1 0.0000302 0.0000727 -0.0000224 -0.0012041 -0.0006379 0.0002336 + 2 -0.0000794 0.0000218 0.0001042 -0.0011757 -0.0005946 -0.0002386 + 3 0.0000911 0.0000103 0.0000865 -0.0005511 -0.0001316 0.0000083 + 13 14 15 16 17 18 + 1 -0.0002382 0.0000736 -0.0000334 0.0000825 0.0002108 0.0001431 + 2 0.0001351 -0.0002082 -0.0000644 -0.0000309 0.0000252 -0.0000658 + 3 -0.0000971 -0.0000244 -0.0000308 0.0000170 0.0000415 0.0000381 + Max gradient component = 2.966E-03 + RMS gradient = 6.707E-04 + Gradient time: CPU 95.13 s wall 5.98 s + IRC --- Status = 4. Checking bisector search. + IRC --- Bisector search finished successfully. + ------------------------------------------------------------------------ + Reaction path following. The coordinates are cartesian + Step 16 E= -384.606565 |G|= 0.004929 S_lin= 1.5114 S_tot= 1.6748 + ------------------------------------------------------------------------ + IRC -- convergence criterion reached. + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 O -2.3854380023 -1.1518176397 0.4435466389 + 2 O -2.6444461721 -0.2014051514 -0.5374958459 + 3 H -3.0476594305 -0.9565716542 1.1163861757 + 4 H -1.8922768568 0.6667394922 -0.3164333632 + 5 C -0.9503614480 1.5856949874 0.0046802619 + 6 C 0.2231743778 0.7864349855 0.4800154416 + 7 C 0.8275839103 -0.1056340454 -0.5976859742 + 8 C 2.0480311106 -0.8741944775 -0.1188447429 + 9 O 3.1103891743 -0.0345005320 0.2954502105 + 10 H -0.8258000802 2.1044624847 -0.9450675512 + 11 H -1.4571205358 2.1896529610 0.7543799559 + 12 H -0.0747185382 0.1702884296 1.3342336202 + 13 H 0.9936946928 1.4707029099 0.8575720410 + 14 H 0.0762911692 -0.8206693226 -0.9430225659 + 15 H 1.1028420107 0.5032183107 -1.4676672840 + 16 H 1.7897430557 -1.4749856180 0.7555518730 + 17 H 2.3817268444 -1.5654451855 -0.9017703640 + 18 H 3.4186699648 0.4605850774 -0.4651604839 + ---------------------------------------------------------------- + Molecular Point Group C1 NOp = 1 + Largest Abelian Subgroup C1 NOp = 1 + Nuclear Repulsion Energy = 320.93968297 hartrees + There are 30 alpha and 29 beta electrons + ============================================ + FORWARD RXN PATH (direction = +1) + ============================================ + 18 + IRC step # 1, E = -384.572058 + O -2.385438 -1.151818 0.443547 + O -2.644446 -0.201405 -0.537496 + H -3.047659 -0.956572 1.116386 + H -1.892277 0.666739 -0.316433 + C -0.950361 1.585695 0.004680 + C 0.223174 0.786435 0.480015 + C 0.827584 -0.105634 -0.597686 + C 2.048031 -0.874194 -0.118845 + O 3.110389 -0.034501 0.295450 + H -0.825800 2.104462 -0.945068 + H -1.457121 2.189653 0.754380 + H -0.074719 0.170288 1.334234 + H 0.993695 1.470703 0.857572 + H 0.076291 -0.820669 -0.943023 + H 1.102842 0.503218 -1.467667 + H 1.789743 -1.474986 0.755552 + H 2.381727 -1.565445 -0.901770 + H 3.418670 0.460585 -0.465160 + 18 + IRC step # 2, E = -384.573997 + O -2.379511 -1.149140 0.447211 + O -2.633263 -0.178618 -0.538027 + H -3.048547 -0.956257 1.113923 + H -1.932091 0.618404 -0.325291 + C -0.924333 1.610034 0.013493 + C 0.224744 0.785886 0.480474 + C 0.827551 -0.105859 -0.598400 + C 2.048033 -0.874159 -0.118781 + O 3.110018 -0.034148 0.295483 + H -0.827310 2.103595 -0.948994 + H -1.460548 2.189603 0.756884 + H -0.075728 0.170948 1.334228 + H 0.996188 1.469555 0.858676 + H 0.076055 -0.820724 -0.942874 + H 1.102950 0.503306 -1.467890 + H 1.789657 -1.474999 0.755500 + H 2.381576 -1.565330 -0.901730 + H 3.418885 0.460457 -0.465218 + 18 + IRC step # 3, E = -384.576861 + O -2.373082 -1.144740 0.450637 + O -2.635972 -0.170891 -0.542282 + H -3.049594 -0.956117 1.110715 + H -1.967394 0.574655 -0.332170 + C -0.894838 1.639486 0.023194 + C 0.228575 0.786900 0.481856 + C 0.827419 -0.105690 -0.598954 + C 2.047994 -0.874114 -0.118833 + O 3.109655 -0.033916 0.295410 + H -0.828056 2.104122 -0.954090 + H -1.464093 2.191025 0.760705 + H -0.077109 0.172200 1.334000 + H 1.001962 1.466985 0.861122 + H 0.075742 -0.820769 -0.942741 + H 1.103030 0.503388 -1.468204 + H 1.789553 -1.475004 0.755396 + H 2.381441 -1.565259 -0.901771 + H 3.419092 0.460298 -0.465322 + 18 + IRC step # 4, E = -384.579035 + O -2.367421 -1.140315 0.454831 + O -2.657828 -0.185594 -0.550707 + H -3.051457 -0.957502 1.106825 + H -1.998531 0.538849 -0.340480 + C -0.863934 1.674718 0.032790 + C 0.236659 0.791984 0.484784 + C 0.827349 -0.104471 -0.599046 + C 2.047837 -0.873989 -0.119096 + O 3.109328 -0.033844 0.295202 + H -0.827023 2.107578 -0.960269 + H -1.466616 2.195610 0.766206 + H -0.079605 0.175790 1.332987 + H 1.017296 1.460406 0.867705 + H 0.075105 -0.820114 -0.942043 + H 1.103162 0.503502 -1.468870 + H 1.789360 -1.474892 0.755198 + H 2.381283 -1.565230 -0.901880 + H 3.419361 0.460069 -0.465472 + 18 + IRC step # 5, E = -384.580533 + O -2.366798 -1.146518 0.462810 + O -2.679768 -0.206694 -0.558310 + H -3.056061 -0.963767 1.107848 + H -2.031360 0.516019 -0.361290 + C -0.845286 1.698455 0.037869 + C 0.246511 0.802717 0.487986 + C 0.827421 -0.100731 -0.597971 + C 2.047355 -0.873386 -0.119502 + O 3.109634 -0.034273 0.294787 + H -0.822902 2.116146 -0.963090 + H -1.463769 2.204680 0.769914 + H -0.082935 0.184846 1.330031 + H 1.045421 1.447647 0.880034 + H 0.073876 -0.816435 -0.939050 + H 1.103569 0.503718 -1.470125 + H 1.788932 -1.474487 0.754745 + H 2.380771 -1.565134 -0.902247 + H 3.419713 0.459753 -0.465772 + 18 + IRC step # 6, E = -384.581044 + O -2.369298 -1.146446 0.463802 + O -2.688736 -0.220852 -0.559678 + H -3.058319 -0.968919 1.110257 + H -2.043637 0.509746 -0.371440 + C -0.837663 1.705857 0.039404 + C 0.251451 0.806244 0.488784 + C 0.828206 -0.098646 -0.597432 + C 2.047071 -0.872776 -0.119617 + O 3.110380 -0.034785 0.294542 + H -0.820371 2.120900 -0.962081 + H -1.460366 2.208986 0.769539 + H -0.084331 0.189981 1.329180 + H 1.055120 1.441043 0.884393 + H 0.072621 -0.813039 -0.936272 + H 1.103967 0.504196 -1.470776 + H 1.788501 -1.474030 0.754460 + H 2.379765 -1.564522 -0.902409 + H 3.419962 0.459619 -0.465988 + 18 + IRC step # 7, E = -384.581378 + O -2.368863 -1.150279 0.467651 + O -2.695076 -0.226137 -0.563509 + H -3.061005 -0.972377 1.112389 + H -2.054061 0.503376 -0.379365 + C -0.832816 1.710774 0.040150 + C 0.253903 0.808771 0.489508 + C 0.828610 -0.097300 -0.597109 + C 2.047125 -0.872470 -0.119686 + O 3.111037 -0.035244 0.294289 + H -0.817728 2.124768 -0.962095 + H -1.457547 2.212293 0.769827 + H -0.085274 0.193140 1.328863 + H 1.062798 1.437420 0.887861 + H 0.071523 -0.810604 -0.934275 + H 1.104365 0.504711 -1.471209 + H 1.788093 -1.473591 0.754306 + H 2.379010 -1.564227 -0.902780 + H 3.420233 0.459532 -0.466147 + 18 + IRC step # 8, E = -384.581815 + O -2.371228 -1.150461 0.469683 + O -2.704768 -0.240823 -0.564362 + H -3.063758 -0.978307 1.114039 + H -2.068497 0.494733 -0.390887 + C -0.825322 1.718483 0.041177 + C 0.258828 0.812878 0.490969 + C 0.829236 -0.094924 -0.596280 + C 2.046860 -0.871990 -0.120000 + O 3.112137 -0.036109 0.293801 + H -0.813052 2.130676 -0.961831 + H -1.452934 2.217429 0.770159 + H -0.086584 0.197877 1.328331 + H 1.072658 1.431857 0.892448 + H 0.069784 -0.806952 -0.931327 + H 1.104887 0.505497 -1.471546 + H 1.787526 -1.472893 0.754082 + H 2.377813 -1.563825 -0.903363 + H 3.420740 0.459408 -0.466422 + 18 + IRC step # 9, E = -384.582049 + O -2.370502 -1.154065 0.473795 + O -2.711795 -0.246560 -0.568307 + H -3.066501 -0.981793 1.115751 + H -2.077066 0.489485 -0.397785 + C -0.820943 1.722869 0.041733 + C 0.260836 0.814966 0.491563 + C 0.829578 -0.093715 -0.595871 + C 2.046864 -0.871749 -0.120135 + O 3.112828 -0.036793 0.293359 + H -0.809550 2.134344 -0.961566 + H -1.449812 2.220661 0.770281 + H -0.087199 0.200575 1.328153 + H 1.078394 1.429533 0.895277 + H 0.068807 -0.804552 -0.929487 + H 1.105182 0.506137 -1.471592 + H 1.787186 -1.472450 0.753906 + H 2.376921 -1.563629 -0.903796 + H 3.421096 0.459289 -0.466610 + 18 + IRC step # 10, E = -384.582293 + O -2.372261 -1.153856 0.475172 + O -2.717764 -0.256559 -0.568080 + H -3.068733 -0.986431 1.116741 + H -2.087715 0.482549 -0.406076 + C -0.815936 1.727708 0.042299 + C 0.263921 0.817589 0.492707 + C 0.830020 -0.092002 -0.595148 + C 2.046671 -0.871490 -0.120424 + O 3.113782 -0.037638 0.292852 + H -0.805011 2.138802 -0.961340 + H -1.446104 2.224665 0.770465 + H -0.087863 0.203685 1.327962 + H 1.084022 1.426831 0.898146 + H 0.067586 -0.801913 -0.927494 + H 1.105530 0.506968 -1.471584 + H 1.786820 -1.471983 0.753736 + H 2.375816 -1.563488 -0.904358 + H 3.421543 0.459117 -0.466907 + 18 + IRC step # 11, E = -384.582505 + O -2.371869 -1.157127 0.479750 + O -2.726072 -0.264460 -0.571963 + H -3.071834 -0.990983 1.118321 + H -2.097196 0.476717 -0.413770 + C -0.811170 1.732578 0.042748 + C 0.266290 0.820041 0.493532 + C 0.830492 -0.090501 -0.594588 + C 2.046626 -0.871274 -0.120662 + O 3.114733 -0.038651 0.292191 + H -0.799979 2.143230 -0.960877 + H -1.442175 2.228732 0.770444 + H -0.088428 0.206589 1.328047 + H 1.089463 1.424898 0.901058 + H 0.066550 -0.799119 -0.925509 + H 1.105850 0.507913 -1.471375 + H 1.786479 -1.471531 0.753514 + H 2.374558 -1.563363 -0.904950 + H 3.422007 0.458866 -0.467243 + 18 + IRC step # 12, E = -384.582596 + O -2.372856 -1.156268 0.479521 + O -2.728104 -0.269396 -0.570820 + H -3.072961 -0.993183 1.118720 + H -2.102018 0.473468 -0.417337 + C -0.809133 1.734423 0.042939 + C 0.267571 0.821079 0.494143 + C 0.830672 -0.089696 -0.594161 + C 2.046520 -0.871189 -0.120810 + O 3.115239 -0.039119 0.291915 + H -0.797574 2.145298 -0.960794 + H -1.440492 2.230672 0.770467 + H -0.088601 0.207919 1.328032 + H 1.091413 1.424127 0.902154 + H 0.066081 -0.797976 -0.924733 + H 1.106026 0.508401 -1.471294 + H 1.786341 -1.471366 0.753429 + H 2.373976 -1.563367 -0.905256 + H 3.422222 0.458728 -0.467447 + ============================================ + BACKWARD RXN PATH (direction = -1) + ============================================ + 18 + IRC step # -1, E = -384.572058 + O -2.385438 -1.151818 0.443547 + O -2.644446 -0.201405 -0.537496 + H -3.047659 -0.956572 1.116386 + H -1.892277 0.666739 -0.316433 + C -0.950361 1.585695 0.004680 + C 0.223174 0.786435 0.480015 + C 0.827584 -0.105634 -0.597686 + C 2.048031 -0.874194 -0.118845 + O 3.110389 -0.034501 0.295450 + H -0.825800 2.104462 -0.945068 + H -1.457121 2.189653 0.754380 + H -0.074719 0.170288 1.334234 + H 0.993695 1.470703 0.857572 + H 0.076291 -0.820669 -0.943023 + H 1.102842 0.503218 -1.467667 + H 1.789743 -1.474986 0.755552 + H 2.381727 -1.565445 -0.901770 + H 3.418670 0.460585 -0.465160 + 18 + IRC step # -2, E = -384.574692 + O -2.391070 -1.152329 0.438068 + O -2.660744 -0.231235 -0.537195 + H -3.047075 -0.956755 1.118829 + H -1.852055 0.715029 -0.306862 + C -0.972598 1.566500 -0.003162 + C 0.222174 0.787375 0.479844 + C 0.827590 -0.105383 -0.596872 + C 2.048028 -0.874229 -0.118979 + O 3.110771 -0.034907 0.295382 + H -0.824280 2.105229 -0.940917 + H -1.453640 2.189560 0.751811 + H -0.073712 0.169613 1.334250 + H 0.991523 1.471486 0.856544 + H 0.076538 -0.820686 -0.943240 + H 1.102718 0.503144 -1.467468 + H 1.789824 -1.474982 0.755599 + H 2.381894 -1.565581 -0.901844 + H 3.418440 0.460707 -0.465121 + 18 + IRC step # -3, E = -384.581111 + O -2.396906 -1.153502 0.433030 + O -2.682445 -0.266627 -0.539422 + H -3.046602 -0.957170 1.121830 + H -1.813415 0.762175 -0.297767 + C -0.989585 1.552959 -0.009433 + C 0.221374 0.788636 0.479844 + C 0.827566 -0.104966 -0.595937 + C 2.048014 -0.874271 -0.119149 + O 3.111242 -0.035449 0.295261 + H -0.822069 2.106924 -0.936614 + H -1.449751 2.190096 0.749355 + H -0.072583 0.169049 1.334141 + H 0.989952 1.472256 0.855674 + H 0.076836 -0.820723 -0.943498 + H 1.102550 0.503049 -1.467230 + H 1.789925 -1.474987 0.755635 + H 2.382076 -1.565747 -0.901962 + H 3.418148 0.460854 -0.465090 + 18 + IRC step # -4, E = -384.587319 + O -2.403835 -1.157194 0.429985 + O -2.710005 -0.307551 -0.545853 + H -3.045821 -0.958227 1.125850 + H -1.780371 0.805402 -0.291108 + C -0.996919 1.548609 -0.012688 + C 0.220661 0.790277 0.479918 + C 0.827430 -0.104420 -0.594970 + C 2.048030 -0.874315 -0.119242 + O 3.111872 -0.036185 0.295100 + H -0.818471 2.110284 -0.931786 + H -1.444953 2.191741 0.746934 + H -0.071232 0.168505 1.333953 + H 0.988278 1.473279 0.854643 + H 0.077252 -0.820726 -0.943765 + H 1.102333 0.502931 -1.466874 + H 1.790076 -1.474994 0.755688 + H 2.382255 -1.565936 -0.902094 + H 3.417747 0.461076 -0.465023 + 18 + IRC step # -5, E = -384.591851 + O -2.412002 -1.165478 0.429678 + O -2.744614 -0.354836 -0.558416 + H -3.045094 -0.960109 1.132300 + H -1.759305 0.839665 -0.289458 + C -0.991677 1.555565 -0.012071 + C 0.221576 0.792221 0.480540 + C 0.827181 -0.103666 -0.594094 + C 2.048049 -0.874311 -0.119231 + O 3.112771 -0.037240 0.294864 + H -0.811222 2.118103 -0.927157 + H -1.438504 2.196976 0.746152 + H -0.069710 0.168299 1.333565 + H 0.987266 1.474790 0.853734 + H 0.077765 -0.820578 -0.943965 + H 1.102079 0.502854 -1.466407 + H 1.790303 -1.475036 0.755773 + H 2.382301 -1.566098 -0.902227 + H 3.417162 0.461435 -0.464913 + 18 + IRC step # -6, E = -384.595511 + O -2.422433 -1.178016 0.430473 + O -2.782342 -0.406692 -0.574063 + H -3.044515 -0.962637 1.141231 + H -1.753071 0.862235 -0.293815 + C -0.983582 1.566555 -0.011050 + C 0.225177 0.794524 0.481738 + C 0.827553 -0.102670 -0.593351 + C 2.048154 -0.874368 -0.119227 + O 3.113993 -0.038619 0.294519 + H -0.796918 2.133633 -0.922879 + H -1.428548 2.208582 0.748794 + H -0.068309 0.169255 1.332996 + H 0.990168 1.476887 0.854295 + H 0.078155 -0.819877 -0.943723 + H 1.101955 0.503051 -1.466087 + H 1.790583 -1.475117 0.755888 + H 2.381949 -1.566177 -0.902327 + H 3.416358 0.462006 -0.464744 + 18 + IRC step # -7, E = -384.598457 + O -2.433877 -1.193567 0.432267 + O -2.818811 -0.457546 -0.589445 + H -3.044015 -0.964975 1.150329 + H -1.752951 0.880343 -0.300743 + C -0.978301 1.576655 -0.011578 + C 0.228038 0.798367 0.482431 + C 0.828195 -0.101426 -0.592702 + C 2.048520 -0.874485 -0.119104 + O 3.115458 -0.040180 0.294143 + H -0.779047 2.151779 -0.915915 + H -1.415355 2.221662 0.751125 + H -0.066867 0.171380 1.332494 + H 0.994927 1.478286 0.855421 + H 0.078528 -0.818347 -0.942792 + H 1.102187 0.503473 -1.466012 + H 1.790849 -1.475189 0.755948 + H 2.381374 -1.566443 -0.902617 + H 3.415474 0.462769 -0.464582 + 18 + IRC step # -8, E = -384.600784 + O -2.447045 -1.208969 0.431753 + O -2.851415 -0.508551 -0.598995 + H -3.043302 -0.966615 1.157594 + H -1.755071 0.897507 -0.308897 + C -0.975221 1.584016 -0.012745 + C 0.229929 0.800798 0.482304 + C 0.829157 -0.099277 -0.591783 + C 2.048648 -0.874411 -0.119246 + O 3.117308 -0.041764 0.293705 + H -0.759363 2.171010 -0.907477 + H -1.400768 2.234705 0.752855 + H -0.065640 0.175258 1.331749 + H 0.999869 1.479250 0.856373 + H 0.078227 -0.816176 -0.941096 + H 1.102961 0.504066 -1.466238 + H 1.791082 -1.475277 0.756046 + H 2.380434 -1.566699 -0.902893 + H 3.414535 0.463686 -0.464340 + 18 + IRC step # -9, E = -384.602434 + O -2.456389 -1.228842 0.435672 + O -2.880686 -0.549392 -0.610997 + H -3.043691 -0.967251 1.164516 + H -1.758496 0.912664 -0.317484 + C -0.969450 1.593371 -0.013832 + C 0.231642 0.804665 0.482041 + C 0.829739 -0.098475 -0.591971 + C 2.049034 -0.874414 -0.118928 + O 3.118848 -0.043425 0.293094 + H -0.741645 2.187089 -0.898636 + H -1.387726 2.244878 0.754035 + H -0.065280 0.178295 1.332180 + H 1.002373 1.479379 0.856113 + H 0.078017 -0.813623 -0.939339 + H 1.103904 0.504761 -1.466346 + H 1.791212 -1.475065 0.755889 + H 2.379169 -1.566797 -0.903235 + H 3.413749 0.464739 -0.464104 + 18 + IRC step # -10, E = -384.602895 + O -2.461911 -1.231976 0.434269 + O -2.887189 -0.563787 -0.610246 + H -3.042742 -0.967817 1.165207 + H -1.758128 0.918374 -0.319750 + C -0.969381 1.594346 -0.014188 + C 0.231818 0.804113 0.481978 + C 0.830006 -0.097528 -0.591372 + C 2.048890 -0.874319 -0.119192 + O 3.119386 -0.043833 0.292974 + H -0.736107 2.192373 -0.896924 + H -1.384153 2.248030 0.754786 + H -0.065222 0.179704 1.331810 + H 1.003657 1.479992 0.856244 + H 0.077668 -0.813138 -0.939048 + H 1.104258 0.504934 -1.466469 + H 1.791194 -1.475074 0.756018 + H 2.378785 -1.566919 -0.903376 + H 3.413497 0.465081 -0.464052 + 18 + IRC step # -11, E = -384.604269 + O -2.473520 -1.254062 0.437146 + O -2.916295 -0.609112 -0.619641 + H -3.043023 -0.968114 1.172142 + H -1.760649 0.936346 -0.329834 + C -0.962963 1.604674 -0.015377 + C 0.233401 0.807539 0.481664 + C 0.830467 -0.096453 -0.591419 + C 2.048974 -0.874362 -0.119125 + O 3.120996 -0.045602 0.292156 + H -0.716334 2.209925 -0.888013 + H -1.370726 2.258421 0.756767 + H -0.065608 0.183266 1.332159 + H 1.006231 1.480516 0.855835 + H 0.077171 -0.810570 -0.937706 + H 1.105369 0.505663 -1.466347 + H 1.791185 -1.474757 0.755956 + H 2.377092 -1.567154 -0.903908 + H 3.412561 0.466394 -0.463788 + 18 + IRC step # -12, E = -384.604560 + O -2.478250 -1.257431 0.436769 + O -2.921627 -0.620987 -0.619057 + H -3.041982 -0.968564 1.172286 + H -1.759762 0.941607 -0.331826 + C -0.962661 1.605817 -0.015650 + C 0.233449 0.807121 0.481609 + C 0.830607 -0.095754 -0.590917 + C 2.048836 -0.874293 -0.119335 + O 3.121335 -0.045962 0.291976 + H -0.711701 2.214319 -0.886618 + H -1.367957 2.260848 0.757426 + H -0.065769 0.184510 1.331772 + H 1.007287 1.480963 0.855977 + H 0.076752 -0.810185 -0.937529 + H 1.105678 0.505872 -1.466460 + H 1.791126 -1.474741 0.756046 + H 2.376668 -1.567282 -0.904049 + H 3.412296 0.466698 -0.463753 + 18 + IRC step # -13, E = -384.605540 + O -2.489718 -1.280044 0.439883 + O -2.947747 -0.664435 -0.626150 + H -3.041774 -0.968302 1.177990 + H -1.760356 0.959741 -0.341962 + C -0.955332 1.616771 -0.016576 + C 0.234981 0.810553 0.481267 + C 0.830718 -0.094765 -0.591169 + C 2.048572 -0.874437 -0.119427 + O 3.122498 -0.047597 0.291015 + H -0.693054 2.231039 -0.878631 + H -1.356345 2.270119 0.759646 + H -0.067101 0.188094 1.331870 + H 1.009786 1.481071 0.855840 + H 0.075823 -0.807824 -0.936512 + H 1.106642 0.506604 -1.466182 + H 1.790923 -1.474417 0.756003 + H 2.374652 -1.567611 -0.904611 + H 3.411157 0.467995 -0.463627 + 18 + IRC step # -14, E = -384.605684 + O -2.493017 -1.282237 0.439715 + O -2.950696 -0.671940 -0.625422 + H -3.040902 -0.968600 1.177853 + H -1.759290 0.963207 -0.343176 + C -0.955448 1.617370 -0.016842 + C 0.234977 0.810079 0.481271 + C 0.830732 -0.094291 -0.590686 + C 2.048405 -0.874355 -0.119562 + O 3.122619 -0.047815 0.290863 + H -0.690160 2.233935 -0.877875 + H -1.354763 2.271628 0.760084 + H -0.067302 0.189002 1.331482 + H 1.010703 1.481331 0.856101 + H 0.075563 -0.807543 -0.936470 + H 1.106813 0.506767 -1.466347 + H 1.790826 -1.474410 0.756051 + H 2.374338 -1.567737 -0.904730 + H 3.410926 0.468166 -0.463640 + 18 + IRC step # -15, E = -384.606483 + O -2.506392 -1.307163 0.443321 + O -2.976257 -0.718415 -0.631020 + H -3.039707 -0.967776 1.182897 + H -1.757584 0.982817 -0.354033 + C -0.947272 1.629401 -0.017779 + C 0.236669 0.813826 0.481003 + C 0.830624 -0.092895 -0.590843 + C 2.047661 -0.874513 -0.119815 + O 3.123345 -0.049419 0.289705 + H -0.671022 2.251960 -0.869900 + H -1.343739 2.281082 0.762377 + H -0.069548 0.193174 1.331155 + H 1.014209 1.480757 0.856790 + H 0.074548 -0.804881 -0.935860 + H 1.107539 0.507527 -1.466149 + H 1.790204 -1.474107 0.755989 + H 2.371769 -1.568210 -0.905376 + H 3.409279 0.469393 -0.463795 + 18 + IRC step # -16, E = -384.606565 + O -2.508923 -1.309120 0.443373 + O -2.978299 -0.724015 -0.630393 + H -3.038977 -0.967891 1.182685 + H -1.756476 0.985400 -0.354946 + C -0.947375 1.629922 -0.017990 + C 0.236697 0.813386 0.481036 + C 0.830604 -0.092560 -0.590443 + C 2.047499 -0.874424 -0.119900 + O 3.123377 -0.049589 0.289558 + H -0.668885 2.254230 -0.869413 + H -1.342707 2.282218 0.762714 + H -0.069807 0.193897 1.330779 + H 1.015059 1.480906 0.857136 + H 0.074299 -0.804637 -0.935870 + H 1.107675 0.507729 -1.466346 + H 1.790057 -1.474083 0.755999 + H 2.371466 -1.568302 -0.905467 + H 3.409043 0.469490 -0.463844 + ============================================ + Total job time: 3228.21s(wall), 50760.47s(cpu) + Tue Feb 13 19:10:10 2024 + + ************************************************************* + * * + * Thank you very much for using Q-Chem. Have a nice day. * + * * + ************************************************************* + + diff --git a/arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/spc1/err.txt b/arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/opt_server3/err.txt similarity index 100% rename from arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/spc1/err.txt rename to arc/testing/test_JobAdapter_ServerTimeLimit/calcs/Species/spc1/opt_server3/err.txt