From 31befe40ded7dfcb1bb55aaf4c9cf63af4e3ea1a Mon Sep 17 00:00:00 2001 From: Sebastian Mai Date: Mon, 2 Dec 2024 13:01:16 +0100 Subject: [PATCH 1/3] some new lines for readability and Makefile settings --- bin/setup_traj.py | 16 ++++++++++++---- bin/wigner.py | 10 +++++----- source/Makefile | 6 +++--- wfoverlap/source/Makefile | 28 ++++++++++++++-------------- 4 files changed, 34 insertions(+), 26 deletions(-) diff --git a/bin/setup_traj.py b/bin/setup_traj.py index 666fa68..339b717 100755 --- a/bin/setup_traj.py +++ b/bin/setup_traj.py @@ -1233,6 +1233,7 @@ def get_general(): INFOS['dtstep'] = dt print('\nSimulation will have %i timesteps.' % (num2 // dt + 1)) + # Integrator print('\nPlease choose the integrator you want to use') cando = list(Integrator) @@ -1257,6 +1258,7 @@ def get_general(): print('\nConvergence threshold: %f.' % (conv)) INFOS['convthre']=conv + # number of substeps print('\nPlease enter the number of substeps for propagation (25 recommended).') while True: @@ -1299,6 +1301,8 @@ def get_general(): INFOS['pointer_basis'] = 'diag' INFOS['neom_rep'] = 'MCH' + + # SOC or not # recommended=True # if len(INFOS['states'])==1: @@ -1326,6 +1330,8 @@ def get_general(): if INFOS['soc']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features']['soc']) + + # Coupling print('\nPlease choose the quantities to describe non-adiabatic effects between the states:') for i in Couplings: @@ -1364,6 +1370,7 @@ def get_general(): if INFOS['phases_from_interface']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features']['phases']) + # Gradient correction (only for SHARC) if INFOS['surf'] == 'diagonal': print('\nFor SHARC dynamics, the evaluation of the mixed gradients necessitates to be corrected from MCH gradients') @@ -1389,6 +1396,8 @@ def get_general(): else: INFOS['gradcorrect'] = 1 + + #=============================== # Begin Surface hopping details #=============================== @@ -1442,7 +1451,6 @@ def get_general(): INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][i]) - # decoherence print('\nPlease choose a decoherence correction for the %s states:' % (['MCH', 'diagonal'][INFOS['surf'] == 'diagonal'])) cando = [] @@ -1465,7 +1473,6 @@ def get_general(): for i in DecoherencesTSH[decoh]['required']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][i]) - # surface hopping scheme print('\nPlease choose a surface hopping scheme for the %s states:' % (['MCH', 'diagonal'][INFOS['surf'] == 'diagonal'])) cando = list(HoppingSchemes) @@ -1479,6 +1486,7 @@ def get_general(): print('Please input one of the following: %s!' % ([i for i in cando])) INFOS['hopping'] = HoppingSchemes[hopping]['name'] + # Forced hops to lowest state print('\nDo you want to perform forced hops to the lowest state based on a energy gap criterion?') print('(Note that this ignores spin multiplicity)') @@ -1502,7 +1510,6 @@ def get_general(): else: INFOS['scaling'] = False - # Damping print('\nDo you want to damp the dynamics (Kinetic energy is reduced at each timestep by a factor)?') damp = question('Damping?', bool, False) @@ -1517,7 +1524,6 @@ def get_general(): else: INFOS['damping'] = False - # atommask INFOS['atommaskarray'] = [] if (INFOS['decoherence'][0] == 'edc') or (INFOS['ekincorrect'] == 2) or (INFOS['reflect'] == 2): @@ -1656,6 +1662,8 @@ def get_general(): #=========================================== # End Self-Consistent Potential Methods details #=========================================== + + # Laser file print('\n\n' + centerstring('Laser file', 60, '-') + '\n') INFOS['laser'] = question('Do you want to include a laser field in the simulation?', bool, False) diff --git a/bin/wigner.py b/bin/wigner.py index 9271932..57c0a3d 100755 --- a/bin/wigner.py +++ b/bin/wigner.py @@ -1113,11 +1113,11 @@ def determine_normal_modes_format(modes, molecule, nmodes, flag): result[i][i] -= 1 diagonalcheck[0].append(trace) # print all matrices - # for row in result: - # string = '' - # for entry in row: - # string += "%4.1f" % (float(entry)) - # print(string) + for row in result: + string = '' + for entry in row: + string += "% 5.2f" % (float(entry)) + #print(string) if any([abs(i) > thresh for j in result for i in j]): diagonalcheck[1].append(0) else: diff --git a/source/Makefile b/source/Makefile index 985d62d..6e804f7 100644 --- a/source/Makefile +++ b/source/Makefile @@ -29,13 +29,13 @@ # ======================================= #true, false # also implies NETCDF -USE_PYSHARC := false +USE_PYSHARC := true #intel, gnu USE_COMPILER := gnu #mkl,gnu -USE_LIBS := gnu +USE_LIBS := mkl #Static libraries COMP_STATIC := false @@ -84,7 +84,7 @@ ifeq ($(USE_COMPILER), gnu) EXTRAFLAGS := -ffree-line-length-none else ifeq ($(USE_COMPILER), intel) CC:=icc - F90:=ifort + F90:=ifx EXTRAFLAGS := -DIFORT endif diff --git a/wfoverlap/source/Makefile b/wfoverlap/source/Makefile index e94c98c..6fa7215 100644 --- a/wfoverlap/source/Makefile +++ b/wfoverlap/source/Makefile @@ -32,27 +32,27 @@ # **** ifort **** #STATIC = -static-intel -qopenmp-link=static -#PROFILE = # -pg -#OMP = -openmp -#FC = ifort -#DEBUG = #-g #-warn all # -traceback -check bounds -#OPT = -O3 -ipo -#FCFLAGS = $(OPT) $(OMP) $(PROFILE) $(DEBUG) -fpp -i8 -DEXTBLAS -#LINKFLAGS = $(STATIC) $(PROFILE) +PROFILE = # -pg +OMP = -qopenmp +FC = ifx +DEBUG = #-g #-warn all # -traceback -check bounds +OPT = -O3 -ipo +FCFLAGS = $(OPT) $(OMP) $(PROFILE) $(DEBUG) -fpp -i8 -DEXTBLAS -I"${MKLROOT}/include" -z muldefs +LINKFLAGS = $(STATIC) $(PROFILE) # openmp (multithreaded) compilation #LALIB = -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_ilp64.a ${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a -Wl,--end-group -lpthread -lm -ldl -#LALIB = -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lm - +#LALIB = -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_intel_ilp64.a $(MKLROOT)/lib/intel64/libmkl_sequential.a $(MKLROOT)/lib/intel64/libmkl_core.a -Wl,--end-group -lm +LALIB = -Wl,--start-group ${MKLROOT}/lib/libmkl_intel_ilp64.a ${MKLROOT}/lib/libmkl_intel_thread.a ${MKLROOT}/lib/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl # **** gfortran **** -FC = gfortran -FCFLAGS = -O0 -cpp -g3 -fdefault-integer-8 -Wall -fbacktrace -DEXTBLAS -LINKFLAGS = -LALIB = -lblas -llapack -fopenmp +#FC = gfortran +#FCFLAGS = -O0 -cpp -g3 -fdefault-integer-8 -Wall -fbacktrace -DEXTBLAS +#LINKFLAGS = +#LALIB = -lblas -llapack -fopenmp ############## Main objects and libraries ####### @@ -66,7 +66,7 @@ DUMMYOBS=read_dalton_dummy.o read_molcas_dummy.o #OPTOBS = $(DUMMYOBS) # activate direct reading of Dalton and Seward files -#LIBS = $(COLUMBUS)/libmolcas_col.a $(COLUMBUS)/colib.a $(COLUMBUS)/blaswrapper.a $(LALIB) +LIBS = $(COLUMBUS)/libmolcas_col.a $(COLUMBUS)/colib.a $(COLUMBUS)/blaswrapper.a $(LALIB) OPTOBS = read_dalton.o read_molcas.o ############## Compilation routines ############# From a11df73fa51b8a0ab24dee33e2e9ed364cb85a41 Mon Sep 17 00:00:00 2001 From: Sebastian Mai Date: Fri, 6 Dec 2024 14:48:20 +0100 Subject: [PATCH 2/3] Added SHARC_PYSCF.py from Matthew Hennefarth --- AUTHORS | 2 + bin/SHARC_PYSCF.py | 1575 ++++++++++++++++ bin/setup_traj.py | 221 ++- bin/tests.py | 7 +- .../PYSCF_CSDM_curvature/QM/PYSCF.resources | 3 + .../PYSCF_CSDM_curvature/QM/PYSCF.template | 5 + tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh | 5 + tests/INPUT/PYSCF_CSDM_curvature/geom | 6 + tests/INPUT/PYSCF_CSDM_curvature/input | 32 + tests/INPUT/PYSCF_CSDM_curvature/run.sh | 20 + tests/INPUT/PYSCF_CSDM_curvature/veloc | 6 + .../QM/PYSCF.resources | 3 + .../QM/PYSCF.template | 9 + .../PYSCF_lpdft_CSDM_curvature/QM/runQM.sh | 5 + tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom | 6 + tests/INPUT/PYSCF_lpdft_CSDM_curvature/input | 32 + tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh | 20 + tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc | 6 + tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources | 3 + tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template | 5 + tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh | 5 + tests/INPUT/PYSCF_tsh_ddr/geom | 6 + tests/INPUT/PYSCF_tsh_ddr/input | 34 + tests/INPUT/PYSCF_tsh_ddr/run.sh | 20 + tests/INPUT/PYSCF_tsh_ddr/veloc | 6 + tests/RESULTS/PYSCF_CSDM_curvature/output.dat | 1653 +++++++++++++++++ tests/RESULTS/PYSCF_CSDM_curvature/output.lis | 36 + tests/RESULTS/PYSCF_CSDM_curvature/output.log | 310 ++++ tests/RESULTS/PYSCF_CSDM_curvature/output.xyz | 248 +++ .../PYSCF_lpdft_CSDM_curvature/output.dat | 1653 +++++++++++++++++ .../PYSCF_lpdft_CSDM_curvature/output.lis | 36 + .../PYSCF_lpdft_CSDM_curvature/output.log | 310 ++++ .../PYSCF_lpdft_CSDM_curvature/output.xyz | 248 +++ tests/RESULTS/PYSCF_tsh_ddr/output.dat | 1653 +++++++++++++++++ tests/RESULTS/PYSCF_tsh_ddr/output.lis | 36 + tests/RESULTS/PYSCF_tsh_ddr/output.log | 310 ++++ tests/RESULTS/PYSCF_tsh_ddr/output.xyz | 248 +++ 37 files changed, 8763 insertions(+), 20 deletions(-) create mode 100755 bin/SHARC_PYSCF.py create mode 100644 tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources create mode 100644 tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template create mode 100755 tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh create mode 100644 tests/INPUT/PYSCF_CSDM_curvature/geom create mode 100644 tests/INPUT/PYSCF_CSDM_curvature/input create mode 100755 tests/INPUT/PYSCF_CSDM_curvature/run.sh create mode 100644 tests/INPUT/PYSCF_CSDM_curvature/veloc create mode 100644 tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources create mode 100644 tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template create mode 100755 tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh create mode 100644 tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom create mode 100644 tests/INPUT/PYSCF_lpdft_CSDM_curvature/input create mode 100755 tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh create mode 100644 tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc create mode 100644 tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources create mode 100644 tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template create mode 100755 tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh create mode 100644 tests/INPUT/PYSCF_tsh_ddr/geom create mode 100644 tests/INPUT/PYSCF_tsh_ddr/input create mode 100755 tests/INPUT/PYSCF_tsh_ddr/run.sh create mode 100644 tests/INPUT/PYSCF_tsh_ddr/veloc create mode 100644 tests/RESULTS/PYSCF_CSDM_curvature/output.dat create mode 100644 tests/RESULTS/PYSCF_CSDM_curvature/output.lis create mode 100644 tests/RESULTS/PYSCF_CSDM_curvature/output.log create mode 100644 tests/RESULTS/PYSCF_CSDM_curvature/output.xyz create mode 100644 tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat create mode 100644 tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis create mode 100644 tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log create mode 100644 tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz create mode 100644 tests/RESULTS/PYSCF_tsh_ddr/output.dat create mode 100644 tests/RESULTS/PYSCF_tsh_ddr/output.lis create mode 100644 tests/RESULTS/PYSCF_tsh_ddr/output.log create mode 100644 tests/RESULTS/PYSCF_tsh_ddr/output.xyz diff --git a/AUTHORS b/AUTHORS index 5838684..49c8586 100644 --- a/AUTHORS +++ b/AUTHORS @@ -26,10 +26,12 @@ The SHARC Program Suite has been developed by Andrew Atkins Davide Avagliano +Laura Gagliardi Sandra Gomez Leticia Gonzalez Jesus Gonzalez-Vazquez Moritz Heindl +Matthew R. Hennefarth Lea M. Ibele Simon Kropf Sebastian Mai diff --git a/bin/SHARC_PYSCF.py b/bin/SHARC_PYSCF.py new file mode 100755 index 0000000..b2d3ec6 --- /dev/null +++ b/bin/SHARC_PYSCF.py @@ -0,0 +1,1575 @@ +#!/usr/bin/env python3 + +# ****************************************** +# +# SHARC Program Suite +# +# Copyright (c) 2023 University of Vienna +# Copyright (c) 2023 University of Minnesota +# Copyright (c) 2024 University of Chicago +# +# This file is part of SHARC. +# +# SHARC is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# SHARC is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# inside the SHARC manual. If not, see . +# +# ****************************************** + +from multiprocessing import Pool +import os +import shutil +import sys +import re +import datetime +import pprint +import numpy as np +from copy import deepcopy + +from socket import gethostname +import time + +from pyscf import lib, gto, mcscf + +_version_ = "3.0" +_versiondate_ = datetime.date(2024, 2, 2) +_change_log_ = """""" + +START_TIME = datetime.datetime.now() + +# Global Variables for printing. +DEBUG = False # Raw output +PRINT = True # Formatted output + +IToMult = { + 1: "Singlet", + 2: "Doublet", + 3: "Triplet", + 4: "Quartet", + 5: "Quintet", + 6: "Sextet", + 7: "Septet", + 8: "Octet", + "Singlet": 1, + "Doublet": 2, + "Triplet": 3, + "Quartet": 4, + "Quintet": 5, + "Sextet": 6, + "Septet": 7, + "Octet": 8, +} + +# conversion factors +AU_TO_ANG = 0.529177211 +rcm_to_Eh = 4.556335e-6 + + +def eformat(f, prec, exp_digits): + """Formats a float f into scientific notation with prec number of decimals and exp_digits number of exponent digits. + + String looks like: + [ -][0-9]\\.[0-9]*E[+-][0-9]* + + Arguments: + 1 float: Number to format + 2 integer: Number of decimals + 3 integer: Number of exponent digits + + Returns: + 1 string: formatted number""" + + s = "% .*e" % (prec, f) + mantissa, exp = s.split("e") + return "%sE%+0*d" % (mantissa, exp_digits + 1, int(exp)) + + +def measure_time(): + """Calculates the time difference between global variable starttime and the time of the call of measuretime. + + Prints the Runtime, if PRINT or DEBUG are enabled. + + Arguments: + none + + Returns: + 1 float: runtime in seconds""" + + endtime = datetime.datetime.now() + runtime = endtime - START_TIME + if PRINT or DEBUG: + hours = runtime.seconds // 3600 + minutes = runtime.seconds // 60 - hours * 60 + seconds = runtime.seconds % 60 + print( + "==> Runtime:\n%i Days\t%i Hours\t%i Minutes\t%i Seconds\n\n" + % (runtime.days, hours, minutes, seconds) + ) + total_seconds = ( + runtime.days * 24 * 3600 + runtime.seconds + runtime.microseconds // 1.0e6 + ) + return total_seconds + + +def print_header(): + """Prints the formatted header of the log file. Prints version number and version date""" + print(START_TIME, gethostname(), os.getcwd()) + if not PRINT: + return + string = "\n" + string += " " + "=" * 80 + "\n" + string += "||" + " " * 80 + "||\n" + string += "||" + " " * 27 + "SHARC - PySCF - Interface" + " " * 28 + "||\n" + string += "||" + " " * 80 + "||\n" + string += "||" + " " * 25 + "Authors: Matthew R. Hennefarth" + " " * 25 + "||\n" + string += "||" + " " * 80 + "||\n" + string += ( + "||" + + " " * (36 - (len(_version_) + 1) // 2) + + f"Version: {_version_}" + + " " * (35 - (len(_version_)) // 2) + + "||\n" + ) + lens = len(_versiondate_.strftime("%d.%m.%y")) + string += ( + "||" + + " " * (37 - lens // 2) + + f"Date: {_versiondate_.strftime('%d.%m.%y')}" + + " " * (37 - (lens + 1) // 2) + + "||\n" + ) + string += "||" + " " * 80 + "||\n" + string += " " + "=" * 80 + "\n\n" + print(string) + if DEBUG: + print(_change_log_) + + +def print_qmin(qmin): + if DEBUG: + pprint.pprint(qmin) + + if not PRINT: + return + + print(f"==> QMin Job description for:\n{qmin['comment']}") + TASK_TO_STRING = { + "h": "H", + "soc": "SOC", + "dm": "DM", + "grad": "Grad", + "nacdr": "Nac(ddr)", + "nacdt": "Nac(ddt)", + "overlap": "Overlaps", + "angular": "Angular", + "ion": "Dyson norms", + "dmdr": "DM-Grad", + "socdr": "SOC-Grad", + "phases": "Phases", + } + output = "Tasks: " + for key, string in TASK_TO_STRING.items(): + if key in qmin: + output += f"\t{string}" + + print(output) + + output = "States: " + for i in itmult(qmin["states"]): + output += f"\t{qmin['states'][i-1]} {IToMult[i]}" + + print(output) + + output = "Method: \t" + tmp = "|".join([str(r) for r in qmin["template"]["roots"]]) + if qmin["template"]["method"].upper() == "L-PDFT": + output += f"L({tmp})-PDFT" + + elif qmin["template"]["method"].upper() == "MC-PDFT": + output += f"SA({tmp})-PDFT" + + else: + output += f"SA({tmp})-{qmin['template']['method'].upper()}" + + output += f"({qmin['template']['nelecas']}, {qmin['template']['ncas']})/{qmin['template']['basis']}" + print(output) + + oddmults = False + for i in qmin["statemap"].values(): + if (qmin["template"]["nelecas"] + i[0]) % 2 == 0: + oddmults = True + + if oddmults: + output = "\t\t" + ["Even ", "Odd "][qmin["template"]["nelecas"]] % 2 == 0 + output += f"numbers of electrons are treated wiht CAS({qmin['template']['nelecas']}, {qmin['template']['ncas']})" + print(output) + + output = "Found Geo" + if "veloc" in qmin: + output += " and Veloc! " + + else: + output += "! " + + output += f"NAtom is {qmin['natom']}.\n" + print(output) + + output = "\nGeometry in Bohrs:\n" + for atom in qmin["geo"]: + element = atom[0] + coords = atom[1:] + output += f"{element} " + for x in coords: + output += f"{x:7.4f} " + + output += "\n" + + print(output) + + if "veloc" in qmin: + output = "" + for index, veloc in enumerate(qmin["veloc"]): + element = qmin["geo"][index][0] + output += f"{element} " + for v in veloc: + output += f"{v:7.4f} " + + output += "\n" + + print(output) + + if "grad" in qmin: + output = "Gradients: " + for i in range(1, qmin["nmstates"] + 1): + if i in qmin["grad"]: + output += "X" + + else: + output += "." + + output += "\n" + print(output) + + if "nacdr" in qmin: + output = "Nonadiabatic couplings:\n" + for i in range(1, qmin["nmstates"] + 1): + for j in range(1, qmin["nmstates"] + 1): + if [i, j] in qmin["nacdr"] or [j, i] in qmin["nacdr"]: + output += "X" + + else: + output += "." + output += "\n" + print(output) + + if "overlap" in qmin: + output = "Overlaps:\n" + for i in range(1, qmin["nmstates"] + 1): + for j in range(1, qmin["nmstates"] + 1): + if (i, j) in qmin["overlap"] or (j, i) in qmin["overlap"]: + output += "X" + + else: + output += "." + output += "\n" + print(output) + + print("\n") + sys.stdout.flush() + + +def itmult(states): + for i in range(len(states)): + if states[i] < 1: + continue + yield i + 1 + return + + +def itnmstates(states): + for i in range(len(states)): + if states[i] < 1: + continue + for k in range(i + 1): + for j in range(states[i]): + yield i + 1, j + 1, k - i / 2.0 + return + + +def get_pairs(lines, i): + nacpairs = [] + while True: + i += 1 + try: + line = lines[i].lower() + except IndexError: + print('"keyword select" has to be completed with an "end" on another line!') + sys.exit(1) + if "end" in line: + break + + fields = line.split() + try: + nacpairs.append([int(fields[0]), int(fields[1])]) + + except ValueError: + print( + '"nacdr select" is followed by pairs of state indices, each pair on a new line!' + ) + sys.exit(1) + + return nacpairs, i + + +def removequotes(string): + if string.startswith("'") and string.endswith("'"): + return string[1:-1] + elif string.startswith('"') and string.endswith('"'): + return string[1:-1] + else: + return string + + +def getsh2caskey(sh2cas, key): + for line in sh2cas: + line = re.sub("#.*$", "", line) + line = line.split(None, 1) + if line == []: + continue + + if key.lower() in line[0].lower(): + return line + + return ["", ""] + + +def get_sh2cas_environ(sh2cas, key, environ=True, crucial=True): + line = getsh2caskey(sh2cas, key) + if line[0]: + line = line[1] + line = removequotes(line).strip() + else: + if environ: + line = os.getenv(key.upper()) + if not line: + if crucial: + print( + f"Either set ${key.upper()} or give path to {key.upper()} in PYSCF.resources" + ) + sys.exit(1) + + else: + return "" + + else: + if crucial: + print(f"Give path to {key.upper()} in PYSCF.resources") + sys.exit(1) + + else: + return "" + + line = os.path.expandvars(line) + line = os.path.expanduser(line) + if ";" in line: + print( + f"${key.upper()} contains a semicolon. Do you probably want to execute another command after {key.upper()}? I can't do that for you..." + ) + sys.exit(1) + return line + + +def check_directory(dir): + """Checks where dir is a file or directory. If a file, quits with exit code 1. If a directory, it passes. If does not exist, then we try and create the directory""" + + if os.path.exists(dir): + if not os.path.isdir(dir): + print(f"{dir} exists but is not a directory! Quiting...") + sys.exit(1) + + else: + os.makedirs(dir) + + return True + + +def get_version(): + from pyscf import __version__ as pyscf_version + + min_version = (2, 6, 0) + line = pyscf_version.split(".") + line = [int(i) for i in line] + for min, actual in zip(min_version, line): + if actual < min: + print(f"PySCF version {pyscf_version} not supported!") + sys.exit(1) + + if actual > min: + break + + if DEBUG: + print(f"PySCF version {pyscf_version}") + + return pyscf_version + + +def readqmin(filename): + with open(filename, "r") as f: + lines = f.readlines() + + qmin = {} + try: + natom = int(lines[0]) + + except ValueError as e: + print("First line must contain the number of atoms!") + raise e + + qmin["natom"] = natom + if len(lines) < natom + 4: + print( + """Input file must contain at least: +natom +comment +geometry +keyword 'states' +at least one task""" + ) + sys.exit(1) + + qmin["comment"] = lines[1] + + # Get geometry and possibly velocity (for backup-analytical nonadiabatic couplings) + qmin["geo"] = [] + qmin["veloc"] = [] + has_veloc = True + for line in lines[2 : natom + 2]: + line = line.split() + element = line[0] + coords = [float(x) for x in line[1:]] + qmin["geo"].append([element] + coords[:3]) + if len(coords) >= 6: + qmin["veloc"].append(coords[3:6]) + + else: + has_veloc = False + + if not has_veloc: + del qmin["veloc"] + + # TODO: I hate this and this should be fixed up....ugh! + i = natom + 1 + while i + 1 < len(lines): + i += 1 + line = lines[i] + line = re.sub("#.*$", "", line) + if len(line.split()) == 0: + continue + + key = line.lower().split()[0] + if "savedir" in key: + args = line.split()[1:] + + else: + args = line.lower().split()[1:] + + if key in qmin: + print(f"Repeated keyword {key} in line {i+1} in input file!") + continue + + if len(args) >= 1 and "select" in args[0]: + pairs, i = get_pairs(lines, i) + qmin[key] = pairs + else: + qmin[key] = args + + if "unit" in qmin: + if qmin["unit"][0] == "angstrom": + factor = 1.0 / AU_TO_ANG + + elif qmin["unit"][0] == "bohr": + factor = 1.0 + + else: + print(f"Don't know input unit {qmin['unit'][0]}") + sys.exit(1) + + else: + factor = 1.0 / AU_TO_ANG + + for atom in qmin["geo"]: + atom[1:] = [xyz * factor for xyz in atom[1:]] + + if "states" not in qmin: + print("Keyword 'states' not given!") + sys.exit(1) + + qmin["states"] = [int(state) for state in qmin["states"]] + + reduc = 0 + for i in reversed(qmin["states"]): + if i == 0: + reduc += 1 + + else: + break + + if reduc > 0: + qmin["states"] = qmin["states"][:-reduc] + + nstates = 0 + nmstates = 0 + for index, state in enumerate(qmin["states"]): + nstates += state + nmstates += state * (index + 1) + + qmin["nstates"] = nstates + qmin["nmstates"] = nmstates + + possible_tasks = [ + "h", + "soc", + "dm", + "grad", + "overlap", + "dmdr", + "socdr", + "ion", + "phases", + ] + if not any([i in qmin for i in possible_tasks]): + print(f"No tasks found! Tasks are {possible_tasks}") + sys.exit(1) + + if "samestep" in qmin and "init" in qmin: + print("'init' and 'samestep' cannot both be present in inputfile") + sys.exit(1) + + if "phases" in qmin: + qmin["overlap"] = [] + + if "overlap" in qmin and "init" in qmin: + print("'overlap' and 'phases' cannot both be calculated in the first timestep") + sys.exit(1) + + if "init" not in qmin and "samestep" not in qmin: + qmin["newstep"] = [] + + if not any([i in qmin for i in ["h", "soc", "dm", "grad"]]) and "overlap" in qmin: + qmin["h"] = [] + + if len(qmin["states"]) > 8: + print("Higher multiplicities than octets are not supported!") + sys.exit(1) + + not_implemented_tasks = ["soc", "overlap", "nacdt", "dmdr", "ion", "theodore"] + for task in not_implemented_tasks: + if task in qmin: + print(f"Within the SHARC-PySCF interface, '{task}' is not supported") + sys.exit(1) + + if "h" in qmin and "soc" in qmin: + del qmin["h"] + + if "molden" in qmin and "samestep" in qmin: + print("HINT: not producing Molden files in 'samestep' mode!") + del qmin["molden"] + + if "grad" in qmin: + if len(qmin["grad"]) == 0 or qmin["grad"][0] == "all": + qmin["grad"] = [i + 1 for i in range(nmstates)] + + else: + for i in range(len(qmin["grad"])): + try: + qmin["grad"][i] = int(qmin["grad"][i]) + + except ValueError: + print( + "Arguments to keyword 'grad' must be 'all' or a list of integers" + ) + sys.exit(1) + + if qmin["grad"][i] > nmstates: + print( + "State for requested gradient does not correspond to any state in QM input file state list!" + ) + sys.exit(1) + + if "overlap" in qmin: + if len(qmin["overlap"]) >= 1: + overlap_pairs = qmin["overlap"] + for pair in overlap_pairs: + if pair[0] > nmstates or pair[1] > nmstates: + print( + "State for requested overlap does not correspond to any state in QM input file state list!" + ) + sys.exit(1) + + else: + qmin["overlap"] = [ + [j + i, i + 1] for i in range(nmstates) for j in range(i + 1) + ] + + if "nacdr" in qmin: + if len(qmin["nacdr"]) >= 1: + nac_pairs = qmin["nacdr"] + for pair in nac_pairs: + if pair[0] > nmstates or pair[1] > nmstates: + print( + "State for requested nacdr does not correspond to any state in QM input file state list!" + ) + + else: + qmin["nacdr"] = [[j + 1, i + 1] for i in range(nmstates) for j in range(i)] + + # obtain the statemap + statemap = {} + i = 1 + for imult, istate, ims in itnmstates(qmin["states"]): + statemap[i] = [imult, istate, ims] + i += 1 + + qmin["statemap"] = statemap + + gradmap = set() + if "grad" in qmin: + for state in qmin["grad"]: + gradmap.add(tuple(statemap[state][0:2])) + + gradmap = sorted(gradmap) + qmin["gradmap"] = gradmap + + nacmap = set() + if "nacdr" in qmin: + for pair in qmin["nacdr"]: + s1 = statemap[pair[0]][:-1] + s2 = statemap[pair[1]][:-1] + if s1[0] != s2[0] or s1 == s2: + continue + nacmap.add(tuple(s1 + s2)) + + nacmap = list(nacmap) + nacmap.sort() + qmin["nacmap"] = nacmap + + # TODO from 2222 of SHARC_MOLCAS, the MOLCAS.resources file loading stuff... + + pyscf_resource_filename = "PYSCF.resources" + with open(pyscf_resource_filename, "r") as f: + sh2cas = f.readlines() + + qmin["pwd"] = os.getcwd() + + line = get_sh2cas_environ(sh2cas, "scratchdir", environ=False, crucial=False) + if line is None: + line = os.path.join(qmin["pwd"], "SCRATCHDIR") + + line = os.path.expandvars(line) + line = os.path.expanduser(line) + line = os.path.abspath(line) + qmin["scratchdir"] = line + + # Set up savedir + if "savedir" in qmin: + line = qmin["savedir"][0] + + else: + line = get_sh2cas_environ(sh2cas, "savedir", environ=False, crucial=False) + if line is None or line == "": + line = os.path.join(qmin["pwd"], "SAVEDIR") + + line = os.path.expandvars(line) + line = os.path.expanduser(line) + line = os.path.abspath(line) + + if "init" in qmin: + check_directory(line) + + qmin["savedir"] = line + + line = getsh2caskey(sh2cas, "debug") + if line[0]: + if len(line) <= 1 or "true" in line[1].lower(): + global DEBUG + DEBUG = True + + line = getsh2caskey(sh2cas, "no_print") + if line[0]: + if len(line) <= 1 or "true" in line[1].lower(): + global PRINT + PRINT = False + + qmin["memory"] = 4000 + line = getsh2caskey(sh2cas, "memory") + if line[0]: + try: + qmin["memory"] = int(line[1]) + + except ValueError: + print("PYSCF memory does not evaluate to integer value!") + sys.exit(1) + + else: + print( + "WARNING: Please set memory for PySCF in PYSCF.resources (in MB)! Using 4000 MB default value!" + ) + + os.environ["PYSCF_MAX_MEMORY"] = str(qmin["memory"]) + + qmin["ncpu"] = 1 + line = getsh2caskey(sh2cas, "ncpu") + if line[0]: + try: + qmin["ncpu"] = int(line[1]) + + except ValueError: + print("Number of CPUs does not evaluate to integer value!") + sys.exit(1) + + qmin["delay"] = 0.0 + line = getsh2caskey(sh2cas, "delay") + if line[0]: + try: + qmin["delay"] = float(line[1]) + + except ValueError: + print("Submit delay does not evaluate to numerical value!") + sys.exit(1) + + line = getsh2caskey(sh2cas, "always_orb_init") + if line[0]: + qmin["always_orb_init"] = [] + + line = getsh2caskey(sh2cas, "always_guess") + if line[0]: + qmin["always_guess"] = [] + + if "always_orb_init" in qmin and "always_guess" in qmin: + print("Keywords 'always_orb_init' and 'always_guess' cannot be used together!") + sys.exit(1) + + # open template + with open("PYSCF.template", "r") as f: + template = f.readlines() + + template_dict = {} + INTEGERS_KEYS = ["ncas", "nelecas", "roots", "grids-level", "verbose", "max-cycle-macro", "max-cycle-micro", "ah-max-cycle", "ah-start-cycle", "grad-max-cycle"] + STRING_KEYS = ["basis", "method", "pdft-functional"] + FLOAT_KEYS = ["conv-tol", "conv-tol-grad", "max-stepsize", "ah-start-tol", "ah-level-shift", "ah-conv-tol", "ah-lindep", "fix-spin-shift"] + BOOL_KEYS = [] + + template_dict["roots"] = [0 for _ in range(8)] + + template_dict["method"] = "casscf" + template_dict["verbose"] = 3 + + + template_dict["fix-spin-shift"] = 0.2 + + template_dict["pdft-functional"] = "tpbe" + template_dict["grids-level"] = 4 + + # CASSCF solver defaults + template_dict["conv-tol"] = 1e-7 + template_dict["conv-tol-grad"] = 1e-4 + + template_dict["max-stepsize"] = 0.02 + template_dict["max-cycle-macro"] = 50 + template_dict["max-cycle-micro"] = 4 + + template_dict["ah-level-shift"] = 1e-8 + template_dict["ah-conv-tol"] = 1e-12 + template_dict["ah-max-cycle"] = 30 + template_dict["ah-lindep"] = 1e-14 + template_dict["ah-start-tol"] = 2.5 + template_dict["ah-start-cycle"] = 3 + + + # gradient solver defaults + template_dict["grad-max-cycle"] = 50 + + for line in template: + orig = re.sub("#.*$", "", line).split(None, 1) + line = re.sub("#.*$", "", line).lower().split() + + if len(line) == 0: + continue + + key = line[0] + line = line[1:] + + if key.startswith("spin"): + template_dict["roots"][int(line[0]) - 1] = int(line[2]) + + elif "roots" in key: + for i, n in enumerate(line): + template_dict["roots"][i] = int(n) + + elif key in INTEGERS_KEYS: + template_dict[key] = int(line[0]) + + elif key in STRING_KEYS: + template_dict[key] = line[0] + + elif key in FLOAT_KEYS: + template_dict[key] = float(line[0]) + + elif key in BOOL_KEYS: + template_dict[key] = True + + # Roots must be larger or equal to states + for i, n in enumerate(template_dict["roots"]): + if i == len(qmin["states"]): + break + + if not n >= qmin["states"][i]: + print( + f"Too few states in state-averaging in multiplicity {i+1}! {qmin['states'][i]} requested, but only {n} given." + ) + sys.exit(1) + + # condense roots list + for i in range(len(template_dict["roots"]) - 1, 0, -1): + if template_dict["roots"][i] == 0: + template_dict["roots"].pop(i) + + else: + break + + NECESSARY_KEYS = ["basis", "nelecas", "ncas"] + for key in NECESSARY_KEYS: + if key not in template_dict: + print(f"Key {key} missing in template file!") + sys.exit(1) + + ALLOWED_METHODS = ["casscf", "l-pdft", "mc-pdft", "cms-pdft"] + for index, method in enumerate(ALLOWED_METHODS): + if template_dict["method"] == method: + qmin["method"] = index + break + + else: + print(f"Unknown method {template_dict['method']}") + sys.exit(1) + + # find functional if pdft + if qmin["method"] == 2 or qmin["method"] == 3 or qmin["method"] == 4: + ALLOWED_FUNCTIONALS = ["tpbe", "ftpbe"] + for index, func in enumerate(ALLOWED_FUNCTIONALS): + if template_dict["pdft-functional"] == func: + qmin["pdft-functional"] = index + break + + else: + print( + f"Warning! No analytical gradients for L-PDFT with {template_dict['pdft-functional']} given!" + ) + print(f"Allowed functionals are: {', '.join(ALLOWED_FUNCTIONALS)}") + sys.exit(1) + + if "nacdr" in qmin: + print("NACdr not allowed with L-PDFT!") + sys.exit(1) + + qmin["template"] = template_dict + + # decide which type of gradients to do.. + # 0 = analytical CASSCF gradients in 1 thread/pyscf object (serially) + # 1 = analytical CASSCF gradients in separate threads/pyscf objects. Possibly distributed over several CPUs (parallel) + if "grad" in qmin or "nacdr" in qmin: + if qmin["ncpu"] > 1: + qmin["gradmode"] = 1 + + else: + qmin["gradmode"] = 0 + + else: + qmin["gradmode"] = 0 + + qmin["ncpu"] = max(1, qmin["ncpu"]) + + # check the save directory + if "samestep" in qmin: + if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.chk")): + print("File 'pyscf.chk' missing in SAVEDIR!") + sys.exit(1) + + if "overlap" in qmin: + if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.old.chk")): + print("File 'pyscf.old.chk' missing in SAVEDIR!") + sys.exit(1) + + elif "overlap" in qmin: + if not os.path.isfile(os.path.join(qmin["savedir"], "pyscf.chk")): + print("File 'pyscf.chk' missing in SAVEDIR") + sys.exit(1) + + qmin["version"] = get_version() + + if PRINT: + print_qmin(qmin) + + return qmin + + +def generate_joblist(qmin): + """Split the full job into subtasks, each with a qmin dict, a WORKDIR + structure: joblist = [{WORKDIR: QMin, ..}, {..}, ..] + each element of the joblist is a est of jobs, and all jobs from the first + set need to be completed before the second set can be processed.""" + joblist = [] + if qmin["gradmode"] == 0: + # Serial case on 1 cpu + qmin_1 = deepcopy(qmin) + qmin_1["master"] = [] + qmin_1["ncpu"] = 1 + qmin["nslots_pool"] = [1] + joblist.append({"master": qmin_1}) + + elif qmin["gradmode"] == 1: + # Analytical gradients for several states on several cpus + # do wave function and dm, soc, overlap always first + # afterwards do gradients and nacdr asynchronously + qmin_1 = deepcopy(qmin) + qmin_1["master"] = [] + qmin_1["gradmap"] = [] + qmin_1["nacmap"] = [] + qmin["nslots_pool"] = [1] + joblist.append({"master": qmin_1}) + + qmin_2 = deepcopy(qmin) + remove = [ + "h", + "soc", + "dm", + "always_guess", + "always_orb_init", + "comment", + "ncpu", + "init", + "veloc", + "overlap", + "ion", + "molden", + ] + for r in remove: + if r in qmin_2: + del qmin_2[r] + + qmin_2["gradmode"] = 0 + qmin_2["pargrad"] = [] + qmin_2["samestep"] = [] + ntasks = len(qmin["gradmap"]) + len(qmin["nacmap"]) + + # Determine number of slots (processes) and number of cpus for each slot + # right now, we just do this... + nslots = qmin["ncpu"] + cpu_per_run = [1] * ntasks + + joblist.append({}) + icount = 0 + for grad in qmin["gradmap"]: + qmin_3 = deepcopy(qmin_2) + qmin_3["gradmap"] = [grad] + qmin_3["nacmap"] = [] + qmin_3["ncpu"] = cpu_per_run[icount] + icount += 1 + joblist[-1]["grad_%i_%i" % grad] = qmin_3 + + for nac in qmin["nacmap"]: + qmin_3 = deepcopy(qmin_2) + qmin_3["nacmap"] = [nac] + qmin_3["gradmap"] = [] + qmin_3["overlap"] = [ + [j + 1, i + 1] for i in range(qmin["nmstates"]) for j in range(i + 1) + ] + qmin_3["overlap_nacs"] = [] + qmin_3["ncpu"] = cpu_per_run[icount] + icount += 1 + joblist[-1]["nacdr_%i_%i_%i_%i" % nac] = qmin_3 + + qmin["nslots_pool"].append(nslots) + + if DEBUG: + pprint.pprint(joblist, depth=3) + + return qmin, joblist + + +def move_chk_file(qmin): + """Moves all relevant chk files in the savedir to old-chk files""" + source = os.path.join(qmin["savedir"], "pyscf.chk") + target = os.path.join(qmin["savedir"], "pyscf.old.chk") + if not os.path.isfile(source): + print(f"File {source} not found, cannot move to old!") + sys.exit(1) + + if DEBUG: + print(f"Copy:\t{source}\t==>\t{target}") + + shutil.copy(source, target) + + +def setup_workdir(qmin): + """Make the scratch directory, or clean it if it exists. Copy any necessary files.""" + work_dir = qmin["scratchdir"] + save_dir = qmin["savedir"] + + if os.path.exists(work_dir): + if not os.path.isdir(work_dir): + print(f"{work_dir} exists and is not a directory!") + sys.exit(1) + + else: + if DEBUG: + print(f"Remake\t{work_dir}") + shutil.rmtree(work_dir) + os.makedirs(work_dir) + + else: + if DEBUG: + print(f"Making\t{work_dir}") + os.makedirs(work_dir) + + source_chk = None + if "always_guess" not in qmin: + if "init" in qmin or "always_orb_init" in qmin: + source_chk = os.path.join(qmin["pwd"], "pyscf.init.chk") + + elif "samestep" in qmin: + source_chk = os.path.join(save_dir, "pyscf.chk") + + else: + source_chk = os.path.join(save_dir, "pyscf.old.chk") + + if source_chk is not None and os.path.isfile(source_chk): + target_chk = os.path.join(work_dir, "pyscf.old.chk") + if DEBUG: + print(f"Copying\t{source_chk}\t==>\t{target_chk}", flush=True) + shutil.copy(source_chk, target_chk) + + +def save_chk_file(qmin): + work_dir = qmin["scratchdir"] + save_dir = qmin["savedir"] + + source_chk = os.path.join(work_dir, "pyscf.chk.master") + if os.path.isfile(source_chk): + target_chk = os.path.join(save_dir, "pyscf.chk") + if DEBUG: + print(f"Copying\t{source_chk}\t==>\t{target_chk}", flush=True) + shutil.copy(source_chk, target_chk) + + +def build_mol(qmin): + log_file = f"PySCF_{os.path.basename(qmin['scratchdir'])}.log" + previous_chk = os.path.join(qmin["scratchdir"], "pyscf.old.chk") + verbose = qmin["template"]["verbose"] + + if os.path.isfile(previous_chk) and "samestep" in qmin: + if DEBUG: + print(f"Loading mol from chkfile {previous_chk}", flush=True) + mol = lib.chkfile.load_mol(previous_chk) + mol.output = log_file + mol.verbose = verbose + mol.build() + + else: + mol = gto.Mole( + atom=qmin["geo"], + unit="Bohr", + basis=qmin["template"]["basis"], + output=log_file, + verbose=verbose, + symmetry=False + ) + mol.build() + + return mol + + +def gen_solver(mol, qmin): + mf = mol.RHF() + mf.max_cycle = 0 + mf.run() + + ncas = qmin["template"]["ncas"] + nelecas = qmin["template"]["nelecas"] + + if len(qmin["states"]) != 1: + raise NotImplementedError("Not implemented for states other than singlets!") + + else: + nroots = qmin["template"]["roots"][0] + weights = [1.0/nroots,]*nroots + + if qmin["method"] == 0: + solver = mcscf.CASSCF(mf, ncas, nelecas) + + else: + functional = qmin["template"]["pdft-functional"] + grids_level = qmin["template"]["grids-level"] + try: + from pyscf import mcpdft + solver = mcpdft.CASSCF(mf, functional, ncas, nelecas, grids_level=grids_level) + + except ImportError as e: + print("MC-PDFT requested but pyscf-forge not installed") + raise e + + try: + from mrh.my_pyscf.fci import csf_solver + solver.fcisolver = csf_solver(mol, smult=1) + + except ImportError: + solver.fix_spin_(ss=0, shift=qmin["template"]["fix-spin-shift"]) + + if qmin["method"] == 1: + solver = solver.multi_state(weights, method="lin") + + elif qmin["method"] == 3: + solver = solver.multi_state(weights, method="cms") + + elif qmin["method"] == 2 or qmin["method"] == 0: + solver = solver.state_average(weights) + + solver.conv_tol = qmin["template"]["conv-tol"] + solver.conv_tol_grad = qmin["template"]["conv-tol-grad"] + + solver.max_stepsize = qmin["template"]["max-stepsize"] + solver.max_cycle_macro = qmin["template"]["max-cycle-macro"] + solver.max_cycle_micro = qmin["template"]["max-cycle-micro"] + + solver.ah_level_shift = qmin["template"]["ah-level-shift"] + solver.ah_conv_tol = qmin["template"]["ah-conv-tol"] + solver.ah_max_cycle = qmin["template"]["ah-max-cycle"] + solver.ah_lindep = qmin["template"]["ah-lindep"] + solver.ah_start_tol = qmin["template"]["ah-start-tol"] + solver.ah_start_cycle = qmin["template"]["ah-start-cycle"] + + if "master" in qmin: + solver.chkfile = os.path.join(qmin["scratchdir"], "pyscf.chk.master") + solver.chk_ci = True + + old_chk = os.path.join(qmin["scratchdir"], "pyscf.old.chk") + if os.path.isfile(old_chk): + print(f"Updating solver from chk: {old_chk}", flush=True) + solver.update(old_chk) + # This doesn't work with fix_spin so I remove the old CI vector... + solver.ci = None + solver.mo_coeff = mcscf.project_init_guess(solver, solver.mo_coeff) + + solver.kernel(solver.mo_coeff)#, solver.ci) + return solver + + +def get_dipole_elements(solver): + mol = solver.mol + mo_core = solver.mo_coeff[:, : solver.ncore] + mo_cas = solver.mo_coeff[:, solver.ncore : solver.ncore + solver.ncas] + + nroots = solver.fcisolver.nroots + + dip_matrix = np.ones(shape=(3, nroots, nroots)) + + # TODO: decide on gauge???? Use same as OpenMolcas + # charge_center = ( + # np.einsum("z,zx->x", mol.atom_charges(), mol.atom_coords()) + # / mol.atom_charges().sum() + # ) + + # OpenMolcas I think uses this gauge center... + gauge_center = (0,0,0) + + dm_core = 2 * mo_core @ mo_core.conj().T + + charges = mol.atom_charges() + coords = mol.atom_coords() + coords -= gauge_center + nucl_term = charges.dot(coords) + + with mol.with_common_origin(gauge_center): + dipole_ints = mol.intor("int1e_r") + + for state in range(nroots): + casdm1 = solver.fcisolver._base_class.make_rdm1( + solver.fcisolver, solver.ci[state], solver.ncas, solver.nelecas + ) + dm1 = dm_core + mo_cas @ casdm1 @ mo_cas.conj().T + dip_matrix[:, state, state] = nucl_term -np.einsum( + "xij,ji->x", dipole_ints, dm1 + ) + + for bra in range(nroots): + for ket in range(bra + 1, nroots): + t_dm = solver.fcisolver.trans_rdm1( + solver.ci[bra], solver.ci[ket], solver.ncas, solver.nelecas + ) + t_dm = mo_cas @ t_dm @ mo_cas.conj().T + t_dip = -np.einsum("xij, ji->x", dipole_ints, t_dm) + dip_matrix[:, bra, ket] = t_dip + dip_matrix[:, ket, bra] = t_dip + + return dip_matrix + + +def get_grad(solver, qmin): + grad = [] + err = 0 + zerograd = np.zeros(shape=(qmin["natom"], 3)) + + solver_grad = solver.nuc_grad_method() + + solver_grad.max_cycle = qmin["template"]["grad-max-cycle"] + + for i in sorted(qmin["statemap"]): + mult, state, _ = tuple(qmin["statemap"][i]) + if (mult, state) in qmin["gradmap"]: + state = state - 1 + de = solver_grad.kernel(state=state) + if not solver_grad.converged: + print(f"Gradient failed to converge: {qmin['statemap'][i]}", flush=True) + err = 1 + + grad.append(de) + + else: + grad.append(zerograd) + + return grad, err + + +def get_nac(solver, qmin): + nmstates = qmin["nmstates"] + nac = np.zeros(shape=(nmstates, nmstates, qmin["natom"], 3)) + err = 0 + + solver_nac = solver.nac_method() + + for i in sorted(qmin["statemap"]): + for j in sorted(qmin["statemap"]): + m1, s1, ms1 = tuple(qmin["statemap"][i]) + m2, s2, ms2 = tuple(qmin["statemap"][j]) + if m1 != m2: + continue + + if ms1 != ms2: + continue + + if s1 == s2: + continue + + if (m1, s1, m2, s2) in qmin["nacmap"]: + bra = i - 1 + ket = j - 1 + nacdr = solver_nac.kernel(state=(bra, ket)) + nac[bra][ket] = nacdr + nac[ket][bra] = -nacdr + if not solver_nac.converged: + print( + f"NACDR failed to converge: {qmin['statemap'][i]}, {qmin['statemap'][j]}" + ) + err = 1 + return nac, err + + +def run_calc(qmin): + err = 0 + result = {} + + setup_workdir(qmin) + mol = build_mol(qmin) + + solver = gen_solver(mol, qmin) + + result = {} + if "h" in qmin: + if not solver.converged: + print("Calculator failed to converge!") + err += 1 + + result["energies"] = solver.e_states + + if "dm" in qmin: + result["dipole"] = get_dipole_elements(solver) + + if "molden" in qmin: + from pyscf.tools import molden + + molden.from_mcscf(solver, os.path.join(qmin["savedir"], "pyscf.molden")) + + if qmin["gradmap"]: + result["grad"], e = get_grad(solver, qmin) + err += e + + if qmin["nacmap"]: + result["nacdr"], e = get_nac(solver, qmin) + err += e + + save_chk_file(qmin) + + return err, result + + +def run_jobs(joblist, qmin): + """Runs all of the jobs specified in joblist""" + if "newstep" in qmin: + move_chk_file(qmin) + + lib.param.TMPDIR = qmin["scratchdir"] + lib.param.MAX_MEMORY = qmin["memory"] + + print(">>>>>>>>>>>>> Starting the job execution") + + error_codes = {} + result = {} + outputs = {} + for idx, jobset in enumerate(joblist): + if not jobset: + continue + + pool = Pool(processes=qmin["nslots_pool"][idx]) + for job in jobset: + qmin_1 = jobset[job] + + qmin_1["scratchdir"] = os.path.join(qmin_1["scratchdir"], job) + outputs[job] = pool.apply_async(run_calc, [qmin_1]) + + time.sleep(qmin["delay"]) + + pool.close() + pool.join() + + print("") + + for i in outputs: + error_codes[i], result[i] = outputs[i].get() + + if PRINT: + string = " " + "=" * 40 + "\n" + string += "||" + " " * 40 + "||\n" + string += "||" + " " * 10 + "All Tasks completed!" + " " * 10 + "||\n" + string += "||" + " " * 40 + "||\n" + string += " " + "=" * 40 + "\n" + print(string) + j = 0 + string = "Error Codes:\n\n" + for i in error_codes: + string += "\t%s\t%i" % (i + " " * (10 - len(i)), error_codes[i]) + j += 1 + if j == 4: + j = 0 + string += "\n" + print(string) + + if any((i != 0 for i in error_codes.values())): + print("Some subprocesses did not finish successfully!") + sys.exit(1) + + return result + + +def combine_result(qmin, result): + output = {} + nmstates = qmin["nmstates"] + natom = qmin["natom"] + + if "h" in qmin: + output["energies"] = result["master"]["energies"] + if "dm" in qmin: + output["dipole"] = result["master"]["dipole"] + + if "grad" in qmin: + output["grad"] = np.zeros(shape=(nmstates, natom, 3)) + for job in result: + if "grad" in result[job]: + output["grad"] += result[job]["grad"] + + if "nacdr" in qmin: + output["nacdr"] = np.zeros(shape=(nmstates, nmstates, natom, 3)) + for job in result: + if "nacdr" in result[job]: + output["nacdr"] += result[job]["nacdr"] + + return output + + +def write_ham(qmin, result): + nmstates = qmin["nmstates"] + + string = f"! 1 Hamiltonian Matrix ({nmstates}x{nmstates}, complex)\n" + string += f"{nmstates} {nmstates}\n" + for i in range(nmstates): + for j in range(nmstates): + if i != j: + string += f"{eformat(0.0, 9, 3)} {eformat(0.0, 9, 3)} " + else: + string += f"{eformat(result['energies'][i].real, 9, 3)} {eformat(result['energies'][i].imag, 9, 3)} " + string += "\n" + string += "\n" + + return string + + +def write_dm(qmin, result): + nmstates = qmin["nmstates"] + string = f"! 2 Dipole Moment Matrices (3x{nmstates}x{nmstates}, complex)\n" + for dipole_xyz in result["dipole"]: + string += f"{nmstates} {nmstates}\n" + for bra in dipole_xyz: + for element in bra: + string += ( + f"{eformat(element.real, 9, 3)} {eformat(element.imag, 9, 3)} " + ) + + string += "\n" + + return string + + +def write_grad(qmin, result): + states = qmin["states"] + nmstates = qmin["nmstates"] + natom = qmin["natom"] + string = f"! 3 Gradient Vectors ({nmstates}x{natom}x3, real)\n" + for idx, (imult, istate, ims) in enumerate(itnmstates(states)): + string += f"{natom} 3 ! {imult} {istate} {ims}\n" + for atom in result["grad"][idx]: + for coord in atom: + string += f"{eformat(coord, 9, 3)} " + string += "\n" + + return string + + +def write_nac(qmin, result): + states = qmin["states"] + nmstates = qmin["nmstates"] + natom = qmin["natom"] + string = f"! 5 Nonadiabatic couplings (ddr) ({nmstates}x{nmstates}x{natom}x3)\n" + i = 0 + for imult, istate, ims in itnmstates(states): + j = 0 + for jmult, jstate, jms in itnmstates(states): + string += f"{natom} {3} ! {imult} {istate} {ims} {jmult} {jstate} {jms}\n" + for atom in result["nacdr"][i][j]: + for coord in atom: + string += f"{eformat(coord, 12, 3)} " + string += "\n" + + j += 1 + i += 1 + + return string + + +def write_qmout_time(runtime): + return f"! 8 Runtime\n{eformat(runtime, 9, 3)}\n" + + +def write_qmout(qmin, result, qmin_filename): + """Writes the requested quantities to the file which SHARC reads in. The filename is qmin_filename with everything after the first dot replaced by 'out'.""" + if "." in qmin_filename: + idx = qmin_filename.find(".") + outfilename = qmin_filename[:idx] + ".out" + + else: + outfilename = qmin_filename + ".out" + + if PRINT: + print(f"===> Writing output to file {outfilename} in SHARC Format\n") + + string = "" + if "h" in qmin: + string += write_ham(qmin, result) + + if "dm" in qmin: + string += write_dm(qmin, result) + + if "grad" in qmin: + string += write_grad(qmin, result) + + if "nacdr" in qmin: + string += write_nac(qmin, result) + + string += write_qmout_time(result["runtime"]) + with open(os.path.join(qmin["pwd"], outfilename), "w") as f: + f.write(string) + + return + + +def cleanup_directory(dir): + if PRINT: + print(f"===> Removing directory {dir}\n") + + try: + shutil.rmtree(dir) + + except OSError: + print("fCould not remove directory {dir}") + + +def main(): + try: + env_print = os.getenv("SH2CAS_PRINT") + if env_print and env_print.lower() == "false": + global PRINT + PRINT = False + + env_debug = os.getenv("SH2CAS_DEBUG") + if env_debug and env_debug.lower() == "true": + global DEBUG + DEBUG = True + + except ValueError: + print( + "SH2CAS_PRINT or SH2CAS_DEBUG environment variables do no evaluate to booleans!" + ) + + if len(sys.argv) != 2: + print( + f"""Usage: +./SHARC_PYSCF.py +version: {_version_} +date: {_versiondate_} +changelog: {_change_log_}""" + ) + sys.exit(1) + + qmin_filename = sys.argv[1] + + print_header() + qmin = readqmin(qmin_filename) + + qmin, joblist = generate_joblist(qmin) + + result = run_jobs(joblist, qmin) + result = combine_result(qmin, result) + + runtime = measure_time() + result["runtime"] = runtime + + write_qmout(qmin, result, qmin_filename) + + if not DEBUG: + cleanup_directory(qmin["scratchdir"]) + if "cleanup" in qmin: + cleanup_directory(qmin["savedir"]) + + if PRINT or DEBUG: + print("#================ END ================#") + + +if __name__ == "__main__": + main() diff --git a/bin/setup_traj.py b/bin/setup_traj.py index 339b717..8436bcf 100755 --- a/bin/setup_traj.py +++ b/bin/setup_traj.py @@ -27,7 +27,6 @@ # # usage: python setup_traj.py -import copy import math import sys import re @@ -223,11 +222,20 @@ def all(iterable): 'dyson': ['wfoverlap'], 'nacdr': [], 'dipolegrad': [], - 'phases': [], 'ktdc': [], 'phases': [], }, 'pysharc': False }, + 11: {'script': 'SHARC_PYSCF.py', + 'name': 'pyscf', + 'description': 'PySCF (CASSCF, L-PDFT)', + 'get_routine': 'get_PYSCF', + 'prepare_routine': 'prepare_PYSCF', + 'features': {'ktdc': [], + 'nacdr': [], + }, + 'pysharc': False + }, } Method={ @@ -1233,7 +1241,6 @@ def get_general(): INFOS['dtstep'] = dt print('\nSimulation will have %i timesteps.' % (num2 // dt + 1)) - # Integrator print('\nPlease choose the integrator you want to use') cando = list(Integrator) @@ -1258,7 +1265,6 @@ def get_general(): print('\nConvergence threshold: %f.' % (conv)) INFOS['convthre']=conv - # number of substeps print('\nPlease enter the number of substeps for propagation (25 recommended).') while True: @@ -1301,8 +1307,6 @@ def get_general(): INFOS['pointer_basis'] = 'diag' INFOS['neom_rep'] = 'MCH' - - # SOC or not # recommended=True # if len(INFOS['states'])==1: @@ -1330,8 +1334,6 @@ def get_general(): if INFOS['soc']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features']['soc']) - - # Coupling print('\nPlease choose the quantities to describe non-adiabatic effects between the states:') for i in Couplings: @@ -1359,7 +1361,7 @@ def get_general(): li.append(i) print('Please input one of the following: %s!' % li) INFOS['coupling'] = num - INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][Couplings[i]['name']]) + INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][Couplings[num]['name']]) # Phase tracking @@ -1370,7 +1372,6 @@ def get_general(): if INFOS['phases_from_interface']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features']['phases']) - # Gradient correction (only for SHARC) if INFOS['surf'] == 'diagonal': print('\nFor SHARC dynamics, the evaluation of the mixed gradients necessitates to be corrected from MCH gradients') @@ -1396,8 +1397,6 @@ def get_general(): else: INFOS['gradcorrect'] = 1 - - #=============================== # Begin Surface hopping details #=============================== @@ -1451,6 +1450,7 @@ def get_general(): INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][i]) + # decoherence print('\nPlease choose a decoherence correction for the %s states:' % (['MCH', 'diagonal'][INFOS['surf'] == 'diagonal'])) cando = [] @@ -1473,6 +1473,7 @@ def get_general(): for i in DecoherencesTSH[decoh]['required']: INFOS['needed'].extend(Interfaces[INFOS['interface']]['features'][i]) + # surface hopping scheme print('\nPlease choose a surface hopping scheme for the %s states:' % (['MCH', 'diagonal'][INFOS['surf'] == 'diagonal'])) cando = list(HoppingSchemes) @@ -1486,7 +1487,6 @@ def get_general(): print('Please input one of the following: %s!' % ([i for i in cando])) INFOS['hopping'] = HoppingSchemes[hopping]['name'] - # Forced hops to lowest state print('\nDo you want to perform forced hops to the lowest state based on a energy gap criterion?') print('(Note that this ignores spin multiplicity)') @@ -1510,6 +1510,7 @@ def get_general(): else: INFOS['scaling'] = False + # Damping print('\nDo you want to damp the dynamics (Kinetic energy is reduced at each timestep by a factor)?') damp = question('Damping?', bool, False) @@ -1524,6 +1525,7 @@ def get_general(): else: INFOS['damping'] = False + # atommask INFOS['atommaskarray'] = [] if (INFOS['decoherence'][0] == 'edc') or (INFOS['ekincorrect'] == 2) or (INFOS['reflect'] == 2): @@ -1662,8 +1664,6 @@ def get_general(): #=========================================== # End Self-Consistent Potential Methods details #=========================================== - - # Laser file print('\n\n' + centerstring('Laser file', 60, '-') + '\n') INFOS['laser'] = question('Do you want to include a laser field in the simulation?', bool, False) @@ -2642,7 +2642,7 @@ def check_MOLCAS_qmmm(filename): data = f.readlines() f.close() for line in data: - if 'qmmm' in re.sub('#.*$', '', line).strip().lower(): + if 'qmmm' in line.lower(): return True return False @@ -2832,7 +2832,7 @@ def get_MOLCAS(INFOS): INFOS['molcas.guess'] = {} - print(centerstring('MOLCAS Ressource usage', 60, '-') + '\n') + print(centerstring('MOLCAS Resource usage', 60, '-') + '\n') print('''Please specify the amount of memory available to MOLCAS (in MB). For calculations including moderately-sized CASSCF calculations and less than 150 basis functions, around 2000 MB should be sufficient. ''') INFOS['molcas.mem'] = abs(question('MOLCAS memory:', int)[0]) @@ -4353,6 +4353,193 @@ def prepare_BAGEL(INFOS, iconddir): return +# ============================================================================= + +def checktemplate_PYSCF(filename, INFOS): + necessary = ['basis', 'ncas', 'nelecas', 'roots'] + try: + with open(filename) as f: + data = f.readlines() + + except IOError: + print(f"Could not open template file {filename}") + return False + + valid = [] + for i in necessary: + for line in data: + if i in re.sub('#.*$', '', line): + valid.append(True) + break + + else: + valid.append(False) + + if not all(valid): + print(f"The template {filename} seems to be incomplete! It should contain: {str(necessary)}") + return False + + roots_there = False + for line in data: + line = re.sub('#.*$', '', line).lower().split() + if len(line) == 0: + continue + + if 'roots' in line[0]: + roots_there = True + + if not roots_there: + for mult, state in enumerate(INFOS['states']): + if state <= 0: + continue + + valid = [] + for line in data: + if "spin" in re.sub('#.*$', '', line).lower(): + f = line.split() + if int(f[1]) == mult + 1 : + valid.append(True) + break + + else: + valid.append(False) + + if not all(valid): + string = f"The template {filename} seems to be incomplete! It should contain the keyword 'spin' for " + for mult, state in enumerate(INFOS['states']): + if state <= 0: + continue + + string += f"{IToMult[mult+1]}, " + + string = string[:-2] + '!' + print(string) + return False + + return True + +def get_PYSCF(INFOS): + """This routine asks for all questions specific to PySCF: + - scratch directory + - PYSCF>template + - + """ + string = '\n ' + '=' * 80 + '\n' + string += '||' + centerstring('PySCF Interface setup', 80) + '||\n' + string += ' ' + '=' * 80 + '\n\n' + print(string) + + print(centerstring('Scratch directory', 60, '-') + '\n') + print('Please specify an appropriate scratch directory. This will be used to temporally store the integrals. The scratch directory will be deleted after the calculation. Remember that this script cannot check whether the path is valid, since you may run the calculations on a different machine. The path will not be expanded by this script.') + INFOS['scratchdir'] = question('Path to scratch directory:', str) + print('') + + + print(centerstring('PySCF input template file', 60, '-') + '\n') + print("""Pleasespecify the path to the PYSCF.template file. This file must contain the following settings: + +basis +ncas +nelecas +roots + +The PySCF interface will generate the appropriate PySCF input/script automatically. +""") + if os.path.isfile("PYSCF.template"): + if checktemplate_PYSCF("PYSCF.template", INFOS): + print("Valid file 'PYSCF.template' detected.") + usethisone = question("Use this template file?", bool, True) + if usethisone: + INFOS['pyscf.template'] = 'PYSCF.template' + + if 'pyscf.template' not in INFOS: + while True: + filename = question("Template filename: ", str) + if not os.path.isfile(filename): + print(f"File {filename} does not exist!") + elif checktemplate_PYSCF(filename, INFOS): + break + + INFOS['pyscf.template'] = filename + + print("") + + + print(centerstring('Initial wave function: chkfile', 60, '-') + '\n') + print("Please specify the path to a PySCF chk file containing stuitable starting MOs for the CASSCF calculation. Please note that this script cannot check whether the wave function file and the input template are consistent!") + + string = "Do you have initial wave function files for " + for mult, state in enumerate(INFOS['states']): + if state <= 0: + continue + + string += f"{IToMult[mult+1]}, " + + string = string[:-2] + "?" + if question(string, bool, True): + while True: + filename = question("PySCF chkfile: ", str) + if not os.path.isfile(filename): + print(f"File {filename} does not exist!") + + else: + INFOS['pyscf.guess'] = filename + break + + else: + print("WARNING: Remember that CASSCF calculations may run very long and/or yield wrong results without proper starting MOs.") + time.sleep(2) + INFOS['pyscf.guess'] = None + + print(centerstring("PySCF Resource usage", 60, '-'), '\n') + print("Please specify the amount of memory available to PySCF (in MB). For calculations including moderately-sized CASSCF calculations and less than 150 basis functions, around 2000 MB should be sufficient.") + INFOS['pyscf.mem'] = abs(question('PySCF memory:', int)[0]) + print("Please specify the number of CPUs to be used by EACH calculation.") + INFOS['pyscf.ncpu'] = abs(question('Number of CPUs:', int)[0]) + + + if 'wfoverlap' in INFOS['needed']: + print('\n' + centerstring("Wfoverlap code setup", 60, '-') + '\n') + print('PySCF not currently interfaced to wfoverlap...aborting...') + quit(1) + + + return INFOS + +def prepare_PYSCF(INFOS, iconddir): + string = f"""scratchdir {os.path.join(INFOS['scratchdir'], iconddir)} +savedir {os.path.join(INFOS['copydir'], iconddir, 'restart')} +memory {INFOS['pyscf.mem']} +ncpu {INFOS['pyscf.ncpu']}""" + try: + with open(os.path.join(iconddir, "QM/PYSCF.resources"), 'w') as sh2cas: + sh2cas.write(string) + + except IOError: + print(f"IOError during prepare_PYSCF, iconddir={iconddir}") + quit(1) + + # Copy MOs and template + template_source = INFOS['pyscf.template'] + template_target = os.path.join(iconddir, "QM/PYSCF.template") + shutil.copy(template_source, template_target) + if INFOS['pyscf.guess'] is not None: + chk_source = INFOS['pyscf.guess'] + chk_target = os.path.join(iconddir, "QM/pyscf.init.chk") + shutil.copy(chk_source, chk_target) + + runname = os.path.join(iconddir, "QM/runQM.sh") + with open(runname, 'w') as runscript: + runscript.write(f"""cd QM +$SHARC/{Interfaces[INFOS['interface']]['script']} QM.in >> QM.log 2>> QM.err +err=$? + +exit $err""") + + os.chmod(runname, os.stat(runname).st_mode | stat.S_IXUSR) + + return + # ====================================================================================================================== # ====================================================================================================================== # ====================================================================================================================== diff --git a/bin/tests.py b/bin/tests.py index 3e3952a..28e89af 100755 --- a/bin/tests.py +++ b/bin/tests.py @@ -63,7 +63,7 @@ versiondate = datetime.date(2023, 4, 1) -INTERFACES = set(['MOLPRO', 'MOLCAS', 'COLUMBUS', 'Analytical', 'AMS-ADF', 'TURBOMOLE', 'GAUSSIAN', 'LVC', 'scripts', 'BAGEL', 'ORCA']) # TODO: ??? +INTERFACES = set(['MOLPRO', 'MOLCAS', 'COLUMBUS', 'Analytical', 'AMS-ADF', 'TURBOMOLE', 'GAUSSIAN', 'LVC', 'scripts', 'BAGEL', 'ORCA', 'PYSCF']) # TODO: ??? OTHERENVS = set(['THEODORE', 'orca', 'TINKER', 'molcas', 'PYQUANTE']) INTERFACES = {'MOLPRO': 'MOLPRO', @@ -76,7 +76,8 @@ 'LVC': 'LVC', 'scripts': 'scripts', 'BAGEL': 'BAGEL', - 'ORCA': 'ORCA' + 'ORCA': 'ORCA', + 'PYSCF': 'PYSCF' } # ====================================================================================================================== @@ -296,7 +297,7 @@ def get_infos(): string += ' ' + '=' * 80 + '\n' sys.stdout.write(string + '\n') for interface in INTERFACES: - if interface in INFOS['interfaces'] and interface not in ['Analytical', 'scripts', 'LVC']: + if interface in INFOS['interfaces'] and interface not in ['Analytical', 'scripts', 'LVC', 'PYSCF']: INFOS[interface] = env_or_question(interface, setenv=True) for i in INFOS['otherenvs']: INFOS[i] = env_or_question(i, setenv=True) diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources new file mode 100644 index 0000000..3f9e8eb --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.resources @@ -0,0 +1,3 @@ +scratchdir $SCRADIR/WORK +memory 2000 +ncpu 1 diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template new file mode 100644 index 0000000..b917037 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/PYSCF.template @@ -0,0 +1,5 @@ +basis sto-3g +ncas 2 +nelecas 2 +roots 3 +fix-spin-shift 1.0 diff --git a/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh b/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh new file mode 100755 index 0000000..65c6823 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/QM/runQM.sh @@ -0,0 +1,5 @@ +cd QM +$SHARC/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err +err=$? + +exit $err \ No newline at end of file diff --git a/tests/INPUT/PYSCF_CSDM_curvature/geom b/tests/INPUT/PYSCF_CSDM_curvature/geom new file mode 100644 index 0000000..10d8370 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/geom @@ -0,0 +1,6 @@ + C 6.0 0.00948524 0.00607177 0.00480395 12.00000000 + C 6.0 -0.02390735 -0.02105357 2.52427887 12.00000000 + H 1.0 1.68125179 0.12572922 -0.93911017 1.00782500 + H 1.0 1.70733393 -0.03653636 3.35548200 1.00782500 + H 1.0 -1.61347350 0.21352998 3.84975939 1.00782500 + H 1.0 -1.60339067 -0.12433711 -1.16416690 1.00782500 diff --git a/tests/INPUT/PYSCF_CSDM_curvature/input b/tests/INPUT/PYSCF_CSDM_curvature/input new file mode 100644 index 0000000..9889569 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/input @@ -0,0 +1,32 @@ +printlevel 1 + +geomfile "geom" +veloc external +velocfile "veloc" + +nstates 3 +actstates 3 +state 2 mch +coeff auto +rngseed -29053 + +ezero -78.0559336700 +tmax 3.00000 +stepsize 0.100000 +nsubsteps 250 +integrator fvv + +method scp +surf diagonal +coupling ktdc +pointer_basis diag +neom_rep diag +neom gdiff +nogradcorrect +decoherence_scheme dom +switching_procedure CSDM +decotime_method csdm +nospinorbit +output_format ascii +output_dat_steps 1 +ktdc_method gradient diff --git a/tests/INPUT/PYSCF_CSDM_curvature/run.sh b/tests/INPUT/PYSCF_CSDM_curvature/run.sh new file mode 100755 index 0000000..58a0c91 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/run.sh @@ -0,0 +1,20 @@ +#/bin/bash + +# $PRIMARYDIR and SCRADIR are set +COPY_DIR=$SCRADIR/TRAJ +PRIMARYDIR=$(pwd) + +mkdir -p $COPY_DIR +cp -r $PRIMARYDIR/* $COPY_DIR +cd $COPY_DIR + +$SHARC/sharc.x input +err=$? + +cp $COPY_DIR/output.* $PRIMARYDIR +if [ ! $err == 0 ]; +then + cp $COPY_DIR/QM/* $PRIMARYDIR/QM/ +fi +rm -r $COPY_DIR +exit $err diff --git a/tests/INPUT/PYSCF_CSDM_curvature/veloc b/tests/INPUT/PYSCF_CSDM_curvature/veloc new file mode 100644 index 0000000..1c4d194 --- /dev/null +++ b/tests/INPUT/PYSCF_CSDM_curvature/veloc @@ -0,0 +1,6 @@ + -0.00022112 -0.00005263 0.00004835 + 0.00001724 -0.00013378 0.00010098 + 0.00144476 0.00177135 -0.00067518 + 0.00028479 -0.00060285 0.00055561 + 0.00062994 0.00179164 -0.00008854 + 0.00006806 -0.00074055 -0.00156991 diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources new file mode 100644 index 0000000..3f9e8eb --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.resources @@ -0,0 +1,3 @@ +scratchdir $SCRADIR/WORK +memory 2000 +ncpu 1 diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template new file mode 100644 index 0000000..1d24339 --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/PYSCF.template @@ -0,0 +1,9 @@ +basis sto-3g +ncas 2 +nelecas 2 +roots 3 + +method l-pdft +pdft-functional tpbe +grids-level 3 +fix-spin-shift 1.0 diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh new file mode 100755 index 0000000..f2292dd --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/QM/runQM.sh @@ -0,0 +1,5 @@ +cd QM +~/Developer/sharc/bin/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err +err=$? + +exit $err diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom new file mode 100644 index 0000000..10d8370 --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/geom @@ -0,0 +1,6 @@ + C 6.0 0.00948524 0.00607177 0.00480395 12.00000000 + C 6.0 -0.02390735 -0.02105357 2.52427887 12.00000000 + H 1.0 1.68125179 0.12572922 -0.93911017 1.00782500 + H 1.0 1.70733393 -0.03653636 3.35548200 1.00782500 + H 1.0 -1.61347350 0.21352998 3.84975939 1.00782500 + H 1.0 -1.60339067 -0.12433711 -1.16416690 1.00782500 diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input new file mode 100644 index 0000000..9889569 --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/input @@ -0,0 +1,32 @@ +printlevel 1 + +geomfile "geom" +veloc external +velocfile "veloc" + +nstates 3 +actstates 3 +state 2 mch +coeff auto +rngseed -29053 + +ezero -78.0559336700 +tmax 3.00000 +stepsize 0.100000 +nsubsteps 250 +integrator fvv + +method scp +surf diagonal +coupling ktdc +pointer_basis diag +neom_rep diag +neom gdiff +nogradcorrect +decoherence_scheme dom +switching_procedure CSDM +decotime_method csdm +nospinorbit +output_format ascii +output_dat_steps 1 +ktdc_method gradient diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh new file mode 100755 index 0000000..58a0c91 --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/run.sh @@ -0,0 +1,20 @@ +#/bin/bash + +# $PRIMARYDIR and SCRADIR are set +COPY_DIR=$SCRADIR/TRAJ +PRIMARYDIR=$(pwd) + +mkdir -p $COPY_DIR +cp -r $PRIMARYDIR/* $COPY_DIR +cd $COPY_DIR + +$SHARC/sharc.x input +err=$? + +cp $COPY_DIR/output.* $PRIMARYDIR +if [ ! $err == 0 ]; +then + cp $COPY_DIR/QM/* $PRIMARYDIR/QM/ +fi +rm -r $COPY_DIR +exit $err diff --git a/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc new file mode 100644 index 0000000..1c4d194 --- /dev/null +++ b/tests/INPUT/PYSCF_lpdft_CSDM_curvature/veloc @@ -0,0 +1,6 @@ + -0.00022112 -0.00005263 0.00004835 + 0.00001724 -0.00013378 0.00010098 + 0.00144476 0.00177135 -0.00067518 + 0.00028479 -0.00060285 0.00055561 + 0.00062994 0.00179164 -0.00008854 + 0.00006806 -0.00074055 -0.00156991 diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources new file mode 100644 index 0000000..3f9e8eb --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.resources @@ -0,0 +1,3 @@ +scratchdir $SCRADIR/WORK +memory 2000 +ncpu 1 diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template new file mode 100644 index 0000000..b917037 --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/QM/PYSCF.template @@ -0,0 +1,5 @@ +basis sto-3g +ncas 2 +nelecas 2 +roots 3 +fix-spin-shift 1.0 diff --git a/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh b/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh new file mode 100755 index 0000000..65c6823 --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/QM/runQM.sh @@ -0,0 +1,5 @@ +cd QM +$SHARC/SHARC_PYSCF.py QM.in >> QM.log 2>> QM.err +err=$? + +exit $err \ No newline at end of file diff --git a/tests/INPUT/PYSCF_tsh_ddr/geom b/tests/INPUT/PYSCF_tsh_ddr/geom new file mode 100644 index 0000000..10d8370 --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/geom @@ -0,0 +1,6 @@ + C 6.0 0.00948524 0.00607177 0.00480395 12.00000000 + C 6.0 -0.02390735 -0.02105357 2.52427887 12.00000000 + H 1.0 1.68125179 0.12572922 -0.93911017 1.00782500 + H 1.0 1.70733393 -0.03653636 3.35548200 1.00782500 + H 1.0 -1.61347350 0.21352998 3.84975939 1.00782500 + H 1.0 -1.60339067 -0.12433711 -1.16416690 1.00782500 diff --git a/tests/INPUT/PYSCF_tsh_ddr/input b/tests/INPUT/PYSCF_tsh_ddr/input new file mode 100644 index 0000000..a64048f --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/input @@ -0,0 +1,34 @@ +printlevel 1 + +geomfile "geom" +veloc external +velocfile "veloc" + +nstates 3 +actstates 3 +state 2 mch +coeff auto +rngseed -15157 + +ezero -78.0559336700 +tmax 3.000000 +stepsize 0.100000 +nsubsteps 200 +integrator fvv + +method tsh +surf diagonal +coupling nacdr +nogradcorrect +ekincorrect parallel_vel +reflect_frustrated none +decoherence_scheme edc +decoherence_param 0.1 +hopping_procedure sharc +grad_select +eselect 0.001000 +select_directly +nospinorbit +output_format ascii +output_dat_steps 1 +nophases_from_interface diff --git a/tests/INPUT/PYSCF_tsh_ddr/run.sh b/tests/INPUT/PYSCF_tsh_ddr/run.sh new file mode 100755 index 0000000..58a0c91 --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/run.sh @@ -0,0 +1,20 @@ +#/bin/bash + +# $PRIMARYDIR and SCRADIR are set +COPY_DIR=$SCRADIR/TRAJ +PRIMARYDIR=$(pwd) + +mkdir -p $COPY_DIR +cp -r $PRIMARYDIR/* $COPY_DIR +cd $COPY_DIR + +$SHARC/sharc.x input +err=$? + +cp $COPY_DIR/output.* $PRIMARYDIR +if [ ! $err == 0 ]; +then + cp $COPY_DIR/QM/* $PRIMARYDIR/QM/ +fi +rm -r $COPY_DIR +exit $err diff --git a/tests/INPUT/PYSCF_tsh_ddr/veloc b/tests/INPUT/PYSCF_tsh_ddr/veloc new file mode 100644 index 0000000..1c4d194 --- /dev/null +++ b/tests/INPUT/PYSCF_tsh_ddr/veloc @@ -0,0 +1,6 @@ + -0.00022112 -0.00005263 0.00004835 + 0.00001724 -0.00013378 0.00010098 + 0.00144476 0.00177135 -0.00067518 + 0.00028479 -0.00060285 0.00055561 + 0.00062994 0.00179164 -0.00008854 + 0.00006806 -0.00074055 -0.00156991 diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.dat b/tests/RESULTS/PYSCF_CSDM_curvature/output.dat new file mode 100644 index 0000000..421ff10 --- /dev/null +++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.dat @@ -0,0 +1,1653 @@ +SHARC_version 3.0 + method 1 + integrator 2 + maxmult 1 + nstates_m 3 + natom 6 + dtstep 4.1341373789560745 + nsteps 30 + nsubsteps 250 + ezero -78.055933670000002 + write_overlap 0 + write_grad 0 + write_nacdr 0 + write_property1d 0 + write_property2d 0 + n_property1d 1 + n_property2d 1 + laser 0 +************************************* End of settings ************************************* +! Atomic numbers + 0.6000000000000E+001 + 0.6000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 +! Elements + C + C + H + H + H + H +! Atomic masses + 0.2187466181995E+005 + 0.2187466181995E+005 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 +********************************* End of header array data ******************************** +! 0 Step + 0 +! 1 Hamiltonian (MCH) in a.u. + 0.9598757700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1458717660000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1651564580000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.5348506693000E-002 0.0000000000000E+000 0.1427228033000E-001 0.0000000000000E+000 0.4216056545000E-002 0.0000000000000E+000 + 0.1427228033000E-001 0.0000000000000E+000 0.1322862489000E-001 0.0000000000000E+000 -0.2338188865000E-001 0.0000000000000E+000 + 0.4216056545000E-002 0.0000000000000E+000 -0.2338188865000E-001 0.0000000000000E+000 0.2254911059000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1860771089000E-001 0.0000000000000E+000 0.5057201450000E-001 0.0000000000000E+000 0.1101467630000E-001 0.0000000000000E+000 + 0.5057201450000E-001 0.0000000000000E+000 0.3900678423000E-001 0.0000000000000E+000 -0.8299413914000E-001 0.0000000000000E+000 + 0.1101467630000E-001 0.0000000000000E+000 -0.8299413914000E-001 0.0000000000000E+000 0.6451606412000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.8436800911000E-002 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0.0000000000000E+000 0.1649776210000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.5643284661000E-002 0.0000000000000E+000 0.1341558644000E-001 0.0000000000000E+000 0.4582251638000E-002 0.0000000000000E+000 + 0.1341558644000E-001 0.0000000000000E+000 0.1429086268000E-001 0.0000000000000E+000 -0.2194251816000E-001 0.0000000000000E+000 + 0.4582251638000E-002 0.0000000000000E+000 -0.2194251816000E-001 0.0000000000000E+000 0.2413043351000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1963024158000E-001 0.0000000000000E+000 0.5100451639000E-001 0.0000000000000E+000 0.1160458529000E-001 0.0000000000000E+000 + 0.5100451639000E-001 0.0000000000000E+000 0.4131937688000E-001 0.0000000000000E+000 -0.8361055321000E-001 0.0000000000000E+000 + 0.1160458529000E-001 0.0000000000000E+000 -0.8361055321000E-001 0.0000000000000E+000 0.6754776482000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.7263234084000E-002 0.0000000000000E+000 -0.1255298346000E+001 0.0000000000000E+000 0.7236666619000E-002 0.0000000000000E+000 +-0.1255298346000E+001 0.0000000000000E+000 0.3673011493000E-001 0.0000000000000E+000 0.2067228350000E+001 0.0000000000000E+000 + 0.7236666619000E-002 0.0000000000000E+000 0.2067228350000E+001 0.0000000000000E+000 -0.4589510908000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9673099107181E+000 0.2535971936488E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1471122115865E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5478125947647E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. + 0.8550873018420E-002 0.5856556462093E-002 0.4968237328034E-002 +-0.2386025014282E-001 -0.2160840889820E-001 0.2524740701013E+001 + 0.1687481719155E+001 0.1332820043201E+000 -0.9420727270089E+000 + 0.1708795144233E+001 -0.3924487075273E-001 0.3357996372189E+001 +-0.1610807193933E+001 0.2211202179780E+000 0.3849313883299E+001 +-0.1603183640628E+001 -0.1276025817451E+000 -0.1170728181805E+001 +! 12 Velocities in a.u. +-0.2306082519594E-003 -0.5148142780355E-004 0.3115900294495E-004 + 0.5707551916656E-005 -0.1346935584719E-003 0.1220962743041E-003 + 0.1564108312192E-002 0.1883172918247E-002 -0.7553991458824E-003 + 0.4206135466743E-003 -0.7080715423671E-003 0.6602557450290E-003 + 0.6594494692608E-003 0.1881321939378E-002 -0.1261443476412E-003 + 0.3366855405789E-004 -0.8396315835001E-003 -0.1603469856789E-002 +! 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0.0000000000000E+000 0.2055772387000E+001 0.0000000000000E+000 -0.4095308415000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.8675252348977E+000 0.4973931712597E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1667361727464E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.9103701158763E-001 +! 10 Runtime (sec) + 1 +! 11 Geometry in a.u. + 0.7578507611358E-002 0.5646107409991E-002 0.5061581197531E-002 +-0.2386015839256E-001 -0.2216725334957E-001 0.2525288395543E+001 + 0.1694184267276E+001 0.1412998111047E+000 -0.9453560176900E+000 + 0.1710811678371E+001 -0.4239089006055E-001 0.3360941175910E+001 +-0.1608020990599E+001 0.2290852667029E+000 0.3848716393875E+001 +-0.1603112289144E+001 -0.1312794146278E+000 -0.1177424829342E+001 +! 12 Velocities in a.u. +-0.2394871045315E-003 -0.5032047885233E-004 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0.7371130851000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.4851691580000E-002 0.0000000000000E+000 -0.1244829433000E+001 0.0000000000000E+000 0.4673564806000E-002 0.0000000000000E+000 +-0.1244829433000E+001 0.0000000000000E+000 0.2503971859000E-001 0.0000000000000E+000 0.2043557663000E+001 0.0000000000000E+000 + 0.4673564806000E-002 0.0000000000000E+000 0.2043557663000E+001 0.0000000000000E+000 -0.3622450948000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.7015772639800E+000 0.7125933922415E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1877295299081E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.8255314849622E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. + 0.6570727837177E-002 0.5440492916992E-002 0.5084345980928E-002 +-0.2390538277112E-001 -0.2273058109125E-001 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0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1643224200000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6295113830000E-002 0.0000000000000E+000 0.1076124722000E-001 0.0000000000000E+000 0.5961673788000E-002 0.0000000000000E+000 + 0.1076124722000E-001 0.0000000000000E+000 0.1780366169000E-001 0.0000000000000E+000 -0.1752059507000E-001 0.0000000000000E+000 + 0.5961673788000E-002 0.0000000000000E+000 -0.1752059507000E-001 0.0000000000000E+000 0.2988828599000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2263090285000E-001 0.0000000000000E+000 0.5215320786000E-001 0.0000000000000E+000 0.1341647373000E-001 0.0000000000000E+000 + 0.5215320786000E-001 0.0000000000000E+000 0.4832642242000E-001 0.0000000000000E+000 -0.8521490665000E-001 0.0000000000000E+000 + 0.1341647373000E-001 0.0000000000000E+000 -0.8521490665000E-001 0.0000000000000E+000 0.7682108674000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.3629406737000E-002 0.0000000000000E+000 -0.1238896666000E+001 0.0000000000000E+000 0.3391498209000E-002 0.0000000000000E+000 +-0.1238896666000E+001 0.0000000000000E+000 0.1926555034000E-001 0.0000000000000E+000 0.2030587169000E+001 0.0000000000000E+000 + 0.3391498209000E-002 0.0000000000000E+000 0.2030587169000E+001 0.0000000000000E+000 -0.3174279911000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.4759842179436E+000 0.8794538215669E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities 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+-0.4952309235707E-004 -0.1141140484394E-002 -0.1693948178278E-002 +! 0 Step + 5 +! 1 Hamiltonian (MCH) in a.u. + 0.9588456200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1448309300000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1640687450000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6408659306000E-002 0.0000000000000E+000 0.9848651912000E-002 0.0000000000000E+000 0.6522167819000E-002 0.0000000000000E+000 + 0.9848651912000E-002 0.0000000000000E+000 0.1907329082000E-001 0.0000000000000E+000 -0.1601536218000E-001 0.0000000000000E+000 + 0.6522167819000E-002 0.0000000000000E+000 -0.1601536218000E-001 0.0000000000000E+000 0.3215371089000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2360938889000E-001 0.0000000000000E+000 0.5248734373000E-001 0.0000000000000E+000 0.1402705176000E-001 0.0000000000000E+000 + 0.5248734373000E-001 0.0000000000000E+000 0.5066802448000E-001 0.0000000000000E+000 -0.8567336586000E-001 0.0000000000000E+000 + 0.1402705176000E-001 0.0000000000000E+000 -0.8567336586000E-001 0.0000000000000E+000 0.7994862222000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.2405247496000E-002 0.0000000000000E+000 -0.1232485093000E+001 0.0000000000000E+000 0.2115258864000E-002 0.0000000000000E+000 +-0.1232485093000E+001 0.0000000000000E+000 0.1357192144000E-001 0.0000000000000E+000 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0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6458566490000E-002 0.0000000000000E+000 0.8922211335000E-002 0.0000000000000E+000 0.7135345375000E-002 0.0000000000000E+000 + 0.8922211335000E-002 0.0000000000000E+000 0.2038594447000E-001 0.0000000000000E+000 -0.1449599806000E-001 0.0000000000000E+000 + 0.7135345375000E-002 0.0000000000000E+000 -0.1449599806000E-001 0.0000000000000E+000 0.3459164919000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2458063950000E-001 0.0000000000000E+000 0.5279420735000E-001 0.0000000000000E+000 0.1463716878000E-001 0.0000000000000E+000 + 0.5279420735000E-001 0.0000000000000E+000 0.5300626979000E-001 0.0000000000000E+000 -0.8609170914000E-001 0.0000000000000E+000 + 0.1463716878000E-001 0.0000000000000E+000 -0.8609170914000E-001 0.0000000000000E+000 0.8308321944000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1185023588000E-002 0.0000000000000E+000 -0.1225597176000E+001 0.0000000000000E+000 0.8471230174000E-003 0.0000000000000E+000 +-0.1225597176000E+001 0.0000000000000E+000 0.7975689217000E-002 0.0000000000000E+000 0.2002494169000E+001 0.0000000000000E+000 + 0.8471230174000E-003 0.0000000000000E+000 0.2002494169000E+001 0.0000000000000E+000 -0.2362289587000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9532415006023E-001 0.9954462850477E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.2570347952589E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.9324803949671E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. + 0.3362184825189E-002 0.4853937273742E-002 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0.6359142358000E-002 0.0000000000000E+000 0.7031503315000E-002 0.0000000000000E+000 0.8516384307000E-002 0.0000000000000E+000 + 0.7031503315000E-002 0.0000000000000E+000 0.2312809880000E-001 0.0000000000000E+000 -0.1142315768000E-001 0.0000000000000E+000 + 0.8516384307000E-002 0.0000000000000E+000 -0.1142315768000E-001 0.0000000000000E+000 0.3996722526000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2648987807000E-001 0.0000000000000E+000 0.5333620569000E-001 0.0000000000000E+000 0.1585840050000E-001 0.0000000000000E+000 + 0.5333620569000E-001 0.0000000000000E+000 0.5766240865000E-001 0.0000000000000E+000 -0.8682777653000E-001 0.0000000000000E+000 + 0.1585840050000E-001 0.0000000000000E+000 -0.8682777653000E-001 0.0000000000000E+000 0.8936800138000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1212829223000E-002 0.0000000000000E+000 -0.1210341038000E+001 0.0000000000000E+000 -0.1653809723000E-002 0.0000000000000E+000 +-0.1210341038000E+001 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+-0.1604727494078E+001 -0.1621104797774E+000 -0.1220038862848E+001 +! 12 Velocities in a.u. +-0.2788113613252E-003 -0.4260423344390E-004 -0.8569161616088E-004 +-0.6056161487138E-004 -0.1444821193921E-003 0.2489198203080E-003 + 0.2090446371991E-002 0.2684285445931E-002 -0.1156693721914E-002 + 0.1228160973296E-002 -0.1468306436579E-002 0.1333574050379E-002 + 0.8312529785922E-003 0.2559526893114E-002 -0.3318487076956E-003 +-0.1090186171604E-003 -0.1547862684842E-002 -0.1788535161959E-002 +! 0 Step + 9 +! 1 Hamiltonian (MCH) in a.u. + 0.9593478200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1438425930000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1629104340000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6202049654000E-002 0.0000000000000E+000 0.6067635312000E-002 0.0000000000000E+000 0.9281694230000E-002 0.0000000000000E+000 + 0.6067635312000E-002 0.0000000000000E+000 0.2454450573000E-001 0.0000000000000E+000 -0.9871514691000E-002 0.0000000000000E+000 + 0.9281694230000E-002 0.0000000000000E+000 -0.9871514691000E-002 0.0000000000000E+000 0.4288543263000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2743272679000E-001 0.0000000000000E+000 0.5357045697000E-001 0.0000000000000E+000 0.1646375822000E-001 0.0000000000000E+000 + 0.5357045697000E-001 0.0000000000000E+000 0.5996976781000E-001 0.0000000000000E+000 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Geometry in a.u. +-0.6498441212080E-004 0.4316844840996E-002 0.3772016157376E-002 +-0.2499537242073E-001 -0.2623344738796E-001 0.2531265205631E+001 + 0.1750484922868E+001 0.2106749352661E+000 -0.9753234554915E+000 + 0.1738690562650E+001 -0.7696004426416E-001 0.3392869238011E+001 +-0.1585593843981E+001 0.2959633539755E+000 0.3840995007054E+001 +-0.1605192837381E+001 -0.1687195927996E+000 -0.1227473517290E+001 +! 12 Velocities in a.u. +-0.2829803071596E-003 -0.4112736618563E-004 -0.1016123128334E-003 +-0.6719792258960E-004 -0.1464115193988E-003 0.2638901878006E-003 + 0.2119124808057E-002 0.2797935768580E-002 -0.1190198782698E-002 + 0.1314396505452E-002 -0.1578146197067E-002 0.1416816144792E-002 + 0.8500772079692E-003 0.2662537726088E-002 -0.3516848426795E-003 +-0.1141005077398E-003 -0.1649295849897E-002 -0.1807120653518E-002 +! 0 Step + 10 +! 1 Hamiltonian (MCH) in a.u. + 0.9597874200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1435888020000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1625901360000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.5971574714000E-002 0.0000000000000E+000 0.5092111503000E-002 0.0000000000000E+000 0.1009325159000E-001 0.0000000000000E+000 + 0.5092111503000E-002 0.0000000000000E+000 0.2598144443000E-001 0.0000000000000E+000 -0.8311350134000E-002 0.0000000000000E+000 + 0.1009325159000E-001 0.0000000000000E+000 -0.8311350134000E-002 0.0000000000000E+000 0.4593885849000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2836926822000E-001 0.0000000000000E+000 0.5378104884000E-001 0.0000000000000E+000 0.1706270438000E-001 0.0000000000000E+000 + 0.5378104884000E-001 0.0000000000000E+000 0.6225638219000E-001 0.0000000000000E+000 -0.8744138217000E-001 0.0000000000000E+000 + 0.1706270438000E-001 0.0000000000000E+000 -0.8744138217000E-001 0.0000000000000E+000 0.9559103714000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.3517481626000E-002 0.0000000000000E+000 -0.1193146280000E+001 0.0000000000000E+000 -0.4103203434000E-002 0.0000000000000E+000 +-0.1193146280000E+001 0.0000000000000E+000 -0.1324215496000E-001 0.0000000000000E+000 0.1938487081000E+001 0.0000000000000E+000 +-0.4103203434000E-002 0.0000000000000E+000 0.1938487081000E+001 0.0000000000000E+000 -0.1071690234000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9854872940137E+000 0.1697492071780E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3572572333382E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6031490890561E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1242784996440E-002 0.4149939908725E-002 0.3319279948912E-002 +-0.2528603765226E-001 -0.2684286708753E-001 0.2532386284853E+001 + 0.1759292896720E+001 0.2224759648490E+000 -0.9803070395035E+000 + 0.1744293689558E+001 -0.8371116755438E-001 0.3398894462627E+001 +-0.1582042161400E+001 0.3071848876674E+000 0.3839502746806E+001 +-0.1605670908426E+001 -0.1757473110215E+000 -0.1234980632932E+001 +! 12 Velocities in a.u. +-0.2864817212264E-003 -0.3958251743651E-004 -0.1172799661349E-003 +-0.7298909057762E-004 -0.1484836259485E-003 0.2780648691435E-003 + 0.2136212313310E-002 0.2910539796122E-002 -0.1217834986703E-002 + 0.1391701871645E-002 -0.1687694831769E-002 0.1495921800724E-002 + 0.8673898188682E-003 0.2766755307788E-002 -0.3689372576144E-003 +-0.1151608040040E-003 -0.1750290855919E-002 -0.1823561128620E-002 +! 0 Step + 11 +! 1 Hamiltonian (MCH) in a.u. + 0.9603748300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1433353710000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1622591710000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.5668164011000E-002 0.0000000000000E+000 0.4105646631000E-002 0.0000000000000E+000 0.1094717249000E-001 0.0000000000000E+000 + 0.4105646631000E-002 0.0000000000000E+000 0.2743045458000E-001 0.0000000000000E+000 -0.6744029504000E-002 0.0000000000000E+000 + 0.1094717249000E-001 0.0000000000000E+000 -0.6744029504000E-002 0.0000000000000E+000 0.4910954228000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2930090766000E-001 0.0000000000000E+000 0.5396875192000E-001 0.0000000000000E+000 0.1765291199000E-001 0.0000000000000E+000 + 0.5396875192000E-001 0.0000000000000E+000 0.6451673082000E-001 0.0000000000000E+000 -0.8771013968000E-001 0.0000000000000E+000 + 0.1765291199000E-001 0.0000000000000E+000 -0.8771013968000E-001 0.0000000000000E+000 0.9864728663000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.4622722299000E-002 0.0000000000000E+000 -0.1183839009000E+001 0.0000000000000E+000 -0.5307973980000E-002 0.0000000000000E+000 +-0.1183839009000E+001 0.0000000000000E+000 -0.1824342399000E-001 0.0000000000000E+000 0.1921133705000E+001 0.0000000000000E+000 +-0.5307973980000E-002 0.0000000000000E+000 0.1921133705000E+001 0.0000000000000E+000 -0.8083610895000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9835358715165E+000 -0.1807130029640E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3825950620384E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.1908114336833E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2433693996341E-002 0.3989565711221E-002 0.2802313173774E-002 +-0.2559886627595E-001 -0.2746115080435E-001 0.2533564322370E+001 + 0.1768147713215E+001 0.2347400779943E+000 -0.9853928497713E+000 + 0.1750197536106E+001 -0.9091436884074E-001 0.3405237930475E+001 +-0.1578422026637E+001 0.3188396470482E+000 0.3837944532440E+001 +-0.1606145018550E+001 -0.1831914785026E+000 -0.1242551221740E+001 +! 12 Velocities in a.u. +-0.2893295822753E-003 -0.3796664139701E-004 -0.1326767468455E-003 +-0.7790907071575E-004 -0.1507007394649E-003 0.2914474884738E-003 + 0.2141891122793E-002 0.3021839740224E-002 -0.1239719289245E-002 + 0.1459717154672E-002 -0.1796752391456E-002 0.1570677026702E-002 + 0.8832031036770E-003 0.2872064841448E-002 -0.3835869037120E-003 +-0.1121778241270E-003 -0.1850683942120E-002 -0.1837800130706E-002 +! 0 Step + 12 +! 1 Hamiltonian (MCH) in a.u. + 0.9611177400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1430835400000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1619181420000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.5293700789000E-002 0.0000000000000E+000 0.3109195713000E-002 0.0000000000000E+000 0.1183872340000E-001 0.0000000000000E+000 + 0.3109195713000E-002 0.0000000000000E+000 0.2888225651000E-001 0.0000000000000E+000 -0.5171140457000E-002 0.0000000000000E+000 + 0.1183872340000E-001 0.0000000000000E+000 -0.5171140457000E-002 0.0000000000000E+000 0.5237653472000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3022909597000E-001 0.0000000000000E+000 0.5413460649000E-001 0.0000000000000E+000 0.1823190259000E-001 0.0000000000000E+000 + 0.5413460649000E-001 0.0000000000000E+000 0.6674486779000E-001 0.0000000000000E+000 -0.8795843799000E-001 0.0000000000000E+000 + 0.1823190259000E-001 0.0000000000000E+000 -0.8795843799000E-001 0.0000000000000E+000 0.1016467831000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.5691688509000E-002 0.0000000000000E+000 -0.1174073549000E+001 0.0000000000000E+000 -0.6499558861000E-002 0.0000000000000E+000 +-0.1174073549000E+001 0.0000000000000E+000 -0.2312894422000E-001 0.0000000000000E+000 0.1903347167000E+001 0.0000000000000E+000 +-0.6499558861000E-002 0.0000000000000E+000 0.1903347167000E+001 0.0000000000000E+000 -0.5621986465000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.8554165174332E+000 -0.5179407125362E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4077744680987E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3807366575450E-001 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.3635041478283E-002 0.3836021286019E-002 0.2222272152007E-002 +-0.2593021125507E-001 -0.2808890220764E-001 0.2534796052765E+001 + 0.1777002641025E+001 0.2474613660956E+000 -0.9905573792097E+000 + 0.1756363032061E+001 -0.9856720999887E-001 0.3411881251840E+001 +-0.1574739595471E+001 0.3309319088990E+000 0.3836331144893E+001 +-0.1606598425497E+001 -0.1910492743450E+000 -0.1250176069363E+001 +! 12 Velocities in a.u. +-0.2915405412964E-003 -0.3627753075488E-004 -0.1477850675929E-003 +-0.8193990572410E-004 -0.1530645751416E-003 0.3040430118585E-003 + 0.2136394949001E-002 0.3131593605782E-002 -0.1255996190988E-002 + 0.1518158981953E-002 -0.1905125098805E-002 0.1640904282551E-002 + 0.8975465352376E-003 0.2978351553112E-002 -0.3956328989743E-003 +-0.1051469346364E-003 -0.1950317976338E-002 -0.1849785040883E-002 +! 0 Step + 13 +! 1 Hamiltonian (MCH) in a.u. + 0.9620237100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1428340270000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1615676210000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4854938178000E-002 0.0000000000000E+000 0.2103445084000E-002 0.0000000000000E+000 0.1276224658000E-001 0.0000000000000E+000 + 0.2103445084000E-002 0.0000000000000E+000 0.3033093494000E-001 0.0000000000000E+000 -0.3593642694000E-002 0.0000000000000E+000 + 0.1276224658000E-001 0.0000000000000E+000 -0.3593642694000E-002 0.0000000000000E+000 0.5572086856000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3115312445000E-001 0.0000000000000E+000 0.5428372758000E-001 0.0000000000000E+000 0.1879986463000E-001 0.0000000000000E+000 + 0.5428372758000E-001 0.0000000000000E+000 0.6893927721000E-001 0.0000000000000E+000 -0.8819528493000E-001 0.0000000000000E+000 + 0.1879986463000E-001 0.0000000000000E+000 -0.8819528493000E-001 0.0000000000000E+000 0.1045843661000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.6720511404000E-002 0.0000000000000E+000 -0.1163843806000E+001 0.0000000000000E+000 -0.7676164388000E-002 0.0000000000000E+000 +-0.1163843806000E+001 0.0000000000000E+000 -0.2790055776000E-001 0.0000000000000E+000 0.1885120085000E+001 0.0000000000000E+000 +-0.7676164388000E-002 0.0000000000000E+000 0.1885120085000E+001 0.0000000000000E+000 -0.3277987340000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.6077792552007E+000 -0.7941060237447E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4326901775352E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5160461890483E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.4844231294850E-002 0.3689613119401E-002 0.1580385629799E-002 +-0.2627636793012E-001 -0.2872673076732E-001 0.2536078233530E+001 + 0.1785812013645E+001 0.2606329543570E+000 -0.9957777713733E+000 + 0.1762750091694E+001 -0.1066664666059E+000 0.3418805377935E+001 +-0.1571000865275E+001 0.3434654760150E+000 0.3834673330928E+001 +-0.1607014402295E+001 -0.1993172433963E+000 -0.1257845752701E+001 +! 12 Velocities in a.u. +-0.2931333965248E-003 -0.3451378562696E-004 -0.1625866068509E-003 +-0.8507161560579E-004 -0.1555761821454E-003 0.3158564983749E-003 + 0.2120001973160E-002 0.3239574647231E-002 -0.1266834527859E-002 + 0.1566819132156E-002 -0.2012625026995E-002 0.1706463397179E-002 + 0.9104675078301E-003 0.3085499371175E-002 -0.4050910930360E-003 +-0.9408049243955E-004 -0.2049042244135E-002 -0.1859469391346E-002 +! 0 Step + 14 +! 1 Hamiltonian (MCH) in a.u. + 0.9630928700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1425883290000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1612076770000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4349710416000E-002 0.0000000000000E+000 0.1089525312000E-002 0.0000000000000E+000 0.1371238650000E-001 0.0000000000000E+000 + 0.1089525312000E-002 0.0000000000000E+000 0.3175892086000E-001 0.0000000000000E+000 -0.2013132620000E-002 0.0000000000000E+000 + 0.1371238650000E-001 0.0000000000000E+000 -0.2013132620000E-002 0.0000000000000E+000 0.5910939210000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3207972558000E-001 0.0000000000000E+000 0.5440994386000E-001 0.0000000000000E+000 0.1934888882000E-001 0.0000000000000E+000 + 0.5440994386000E-001 0.0000000000000E+000 0.7108538339000E-001 0.0000000000000E+000 -0.8841542160000E-001 0.0000000000000E+000 + 0.1934888882000E-001 0.0000000000000E+000 -0.8841542160000E-001 0.0000000000000E+000 0.1074226516000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.7710588091000E-002 0.0000000000000E+000 -0.1153206787000E+001 0.0000000000000E+000 -0.8841015912000E-002 0.0000000000000E+000 +-0.1153206787000E+001 0.0000000000000E+000 -0.3257235847000E-001 0.0000000000000E+000 0.1866637911000E+001 0.0000000000000E+000 +-0.8841015912000E-002 0.0000000000000E+000 0.1866637911000E+001 0.0000000000000E+000 -0.1037989749000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.2666654998111E+000 -0.9637891425050E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4572558526832E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7402347779486E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.6058748941471E-002 0.3550651823520E-002 0.8779614146071E-003 +-0.2663360674700E-001 -0.2937524882741E-001 0.2537407641078E+001 + 0.1794531399826E+001 0.2742470593777E+000 -0.1001031915159E+001 + 0.1769317923142E+001 -0.1152081467067E+000 0.3425990760072E+001 +-0.1567211599959E+001 0.3564436654652E+000 0.3832981740434E+001 +-0.1607376308858E+001 -0.2079913186100E+000 -0.1265550673195E+001 +! 12 Velocities in a.u. +-0.2941285130807E-003 -0.3267471557744E-004 -0.1770633869230E-003 +-0.8730196195257E-004 -0.1582358968122E-003 0.3268942941893E-003 + 0.2093027531776E-002 0.3345575007327E-002 -0.1272423424528E-002 + 0.1605560223891E-002 -0.2119074515529E-002 0.1767248094161E-002 + 0.9220322503693E-003 0.3193393354236E-002 -0.4119972582990E-003 +-0.7900684991527E-004 -0.2146715823572E-002 -0.1866811628674E-002 +! 0 Step + 15 +! 1 Hamiltonian (MCH) in a.u. + 0.9643287300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1423468170000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1608386450000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3787224557000E-002 0.0000000000000E+000 0.6894820105000E-004 0.0000000000000E+000 0.1468246589000E-001 0.0000000000000E+000 + 0.6894820105000E-004 0.0000000000000E+000 0.3315942391000E-001 0.0000000000000E+000 -0.4315303640000E-003 0.0000000000000E+000 + 0.1468246589000E-001 0.0000000000000E+000 -0.4315303640000E-003 0.0000000000000E+000 0.6251922296000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3300825005000E-001 0.0000000000000E+000 0.5451848151000E-001 0.0000000000000E+000 0.1987901697000E-001 0.0000000000000E+000 + 0.5451848151000E-001 0.0000000000000E+000 0.7318112574000E-001 0.0000000000000E+000 -0.8862800342000E-001 0.0000000000000E+000 + 0.1987901697000E-001 0.0000000000000E+000 -0.8862800342000E-001 0.0000000000000E+000 0.1101548418000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.8659971566000E-002 0.0000000000000E+000 -0.1142163229000E+001 0.0000000000000E+000 -0.9992075656000E-002 0.0000000000000E+000 +-0.1142163229000E+001 0.0000000000000E+000 -0.3714807174000E-001 0.0000000000000E+000 0.1847899596000E+001 0.0000000000000E+000 +-0.9992075656000E-002 0.0000000000000E+000 0.1847899596000E+001 0.0000000000000E+000 0.1154602104000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.1231550396535E+000 -0.9923874425888E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4814041185231E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3418894340166E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.7276166655137E-002 0.3419449593370E-002 0.1163768971539E-003 +-0.2699820453845E-001 -0.3003506863873E-001 0.2538781085371E+001 + 0.1803117740354E+001 0.2882950877408E+000 -0.1006298517856E+001 + 0.1776025304766E+001 -0.1241875569327E+000 0.3433417470743E+001 +-0.1563377249294E+001 0.3698693296779E+000 0.3831266824397E+001 +-0.1607667652638E+001 -0.2170668796527E+000 -0.1273281064168E+001 +! 12 Velocities in a.u. +-0.2945474009516E-003 -0.3076026530590E-004 -0.1911975873536E-003 +-0.8863609775399E-004 -0.1610432782586E-003 0.3371637422272E-003 + 0.2055817813551E-002 0.3449405738850E-002 -0.1272969087595E-002 + 0.1634311720513E-002 -0.2224306882709E-002 0.1823184419024E-002 + 0.9323259679906E-003 0.3301919194418E-002 -0.4164068083383E-003 +-0.5996939272708E-004 -0.2243208049214E-002 -0.1871775794316E-002 +! 0 Step + 16 +! 1 Hamiltonian (MCH) in a.u. + 0.9657313300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1421099840000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1604606180000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3174475107000E-002 0.0000000000000E+000 -0.9567321112000E-003 0.0000000000000E+000 0.1566597738000E-001 0.0000000000000E+000 +-0.9567321112000E-003 0.0000000000000E+000 0.3452243480000E-001 0.0000000000000E+000 0.1149314543000E-002 0.0000000000000E+000 + 0.1566597738000E-001 0.0000000000000E+000 0.1149314543000E-002 0.0000000000000E+000 0.6592344504000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3394070380000E-001 0.0000000000000E+000 0.5461055795000E-001 0.0000000000000E+000 0.2038772562000E-001 0.0000000000000E+000 + 0.5461055795000E-001 0.0000000000000E+000 0.7522064879000E-001 0.0000000000000E+000 -0.8883688740000E-001 0.0000000000000E+000 + 0.2038772562000E-001 0.0000000000000E+000 -0.8883688740000E-001 0.0000000000000E+000 0.1127644106000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.9569158460000E-002 0.0000000000000E+000 -0.1130734642000E+001 0.0000000000000E+000 -0.1112862808000E-001 0.0000000000000E+000 +-0.1130734642000E+001 0.0000000000000E+000 -0.4163491956000E-001 0.0000000000000E+000 0.1828964438000E+001 0.0000000000000E+000 +-0.1112862808000E-001 0.0000000000000E+000 0.1828964438000E+001 0.0000000000000E+000 0.3340386478000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.5027316736382E+000 -0.8644425164931E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5050854686885E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.4748636025036E-001 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.8494147781768E-002 0.3296317498344E-002 -0.7029127706826E-003 +-0.2736647435670E-001 -0.3070679889996E-001 0.2540195403537E+001 + 0.1811529466361E+001 0.3027676937780E+000 -0.1011557173333E+001 + 0.1782830861487E+001 -0.1335993271589E+000 0.3441065349783E+001 +-0.1559502872691E+001 0.3837448405931E+000 0.3829538774531E+001 +-0.1607872152274E+001 -0.2265387791001E+000 -0.1281027029747E+001 +! 12 Velocities in a.u. +-0.2944124001007E-003 -0.2877097713368E-004 -0.2049700378827E-003 +-0.8908620039099E-004 -0.1639970258647E-003 0.3466713615485E-003 + 0.2008744416028E-002 0.3550892954927E-002 -0.1268692224482E-002 + 0.1653067076032E-002 -0.2328162974429E-002 0.1874231574977E-002 + 0.9414527170643E-003 0.3410959405221E-002 -0.4183915023696E-003 +-0.3702623669347E-004 -0.2338395730757E-002 -0.1874334503187E-002 +! 0 Step + 17 +! 1 Hamiltonian (MCH) in a.u. + 0.9672990000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1418781560000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1600736210000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.2519476150000E-002 0.0000000000000E+000 -0.1985800244000E-002 0.0000000000000E+000 0.1665649880000E-001 0.0000000000000E+000 +-0.1985800244000E-002 0.0000000000000E+000 0.3583871798000E-001 0.0000000000000E+000 0.2727470449000E-002 0.0000000000000E+000 + 0.1665649880000E-001 0.0000000000000E+000 0.2727470449000E-002 0.0000000000000E+000 0.6929582062000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3487923828000E-001 0.0000000000000E+000 0.5468846175000E-001 0.0000000000000E+000 0.2087257744000E-001 0.0000000000000E+000 + 0.5468846175000E-001 0.0000000000000E+000 0.7719850001000E-001 0.0000000000000E+000 -0.8904753631000E-001 0.0000000000000E+000 + 0.2087257744000E-001 0.0000000000000E+000 -0.8904753631000E-001 0.0000000000000E+000 0.1152354370000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1043962158000E-001 0.0000000000000E+000 -0.1118944468000E+001 0.0000000000000E+000 -0.1224965441000E-001 0.0000000000000E+000 +-0.1118944468000E+001 0.0000000000000E+000 -0.4604005178000E-001 0.0000000000000E+000 0.1809891150000E+001 0.0000000000000E+000 +-0.1224965441000E-001 0.0000000000000E+000 0.1809891150000E+001 0.0000000000000E+000 0.5557262034000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.8073991083625E+000 -0.5900056608333E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5282675428309E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3776361381952E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.9710449271306E-002 0.3181563249375E-002 -0.1578371693200E-002 +-0.2773479372042E-001 -0.3139104110806E-001 0.2541647459439E+001 + 0.1819726591104E+001 0.3176548463281E+000 -0.1016788413751E+001 + 0.1789693317544E+001 -0.1434374480865E+000 0.3448914132365E+001 +-0.1555593059558E+001 0.3980720792284E+000 0.3827807448499E+001 +-0.1607973795736E+001 -0.2364013780474E+000 -0.1288778576828E+001 +! 12 Velocities in a.u. +-0.2937463301426E-003 -0.2670789443413E-004 -0.2183608695890E-003 +-0.8867106372497E-004 -0.1670949310080E-003 0.3554235637579E-003 + 0.1952198732630E-002 0.3649878417691E-002 -0.1259824607173E-002 + 0.1661878654886E-002 -0.2430492577457E-002 0.1920378644821E-002 + 0.9495357580162E-003 0.3520393324091E-002 -0.4180411379738E-003 +-0.1024891557161E-004 -0.2432164055437E-002 -0.1874468186243E-002 +! 0 Step + 18 +! 1 Hamiltonian (MCH) in a.u. + 0.9690284900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1416514920000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1596775700000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.1830936020000E-002 0.0000000000000E+000 -0.3016234751000E-002 0.0000000000000E+000 0.1764783233000E-001 0.0000000000000E+000 +-0.3016234751000E-002 0.0000000000000E+000 0.3709981418000E-001 0.0000000000000E+000 0.4300701081000E-002 0.0000000000000E+000 + 0.1764783233000E-001 0.0000000000000E+000 0.4300701081000E-002 0.0000000000000E+000 0.7261108390000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3582592355000E-001 0.0000000000000E+000 0.5475373034000E-001 0.0000000000000E+000 0.2133118979000E-001 0.0000000000000E+000 + 0.5475373034000E-001 0.0000000000000E+000 0.7910932135000E-001 0.0000000000000E+000 -0.8926410976000E-001 0.0000000000000E+000 + 0.2133118979000E-001 0.0000000000000E+000 -0.8926410976000E-001 0.0000000000000E+000 0.1175524817000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1127349987000E-001 0.0000000000000E+000 -0.1106818012000E+001 0.0000000000000E+000 -0.1335363950000E-001 0.0000000000000E+000 +-0.1106818012000E+001 0.0000000000000E+000 -0.5036954035000E-001 0.0000000000000E+000 0.1790739145000E+001 0.0000000000000E+000 +-0.1335363950000E-001 0.0000000000000E+000 0.1790739145000E+001 0.0000000000000E+000 0.7839099909000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9783188213830E+000 -0.2071045236775E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5509337727186E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3156642369215E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1092292314851E-001 0.3075489288958E-002 -0.2508380436821E-002 +-0.2809963107466E-001 -0.3208838570019E-001 0.2543134143218E+001 + 0.1827670781864E+001 0.3329458913684E+000 -0.1021973749332E+001 + 0.1796571730820E+001 -0.1536953075864E+000 0.3456943568057E+001 +-0.1551651850152E+001 0.4128524198526E+000 0.3826082295543E+001 +-0.1607956893124E+001 -0.2466485797668E+000 -0.1296525647736E+001 +! 12 Velocities in a.u. +-0.2925721972618E-003 -0.2457247533865E-004 -0.2313495006682E-003 +-0.8741557580352E-004 -0.1703338319127E-003 0.3634266364796E-003 + 0.1886587111921E-002 0.3746218286335E-002 -0.1246606230547E-002 + 0.1660852436095E-002 -0.2531153860050E-002 0.1961641997707E-002 + 0.9567171672987E-003 0.3630095705450E-002 -0.4154632564235E-003 + 0.2027843505978E-004 -0.2524406053582E-002 -0.1872165606158E-002 +! 0 Step + 19 +! 1 Hamiltonian (MCH) in a.u. + 0.9709152300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1414300210000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1592723620000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.1118281039000E-002 0.0000000000000E+000 -0.4045563748000E-002 0.0000000000000E+000 0.1863421930000E-001 0.0000000000000E+000 +-0.4045563748000E-002 0.0000000000000E+000 0.3829868037000E-001 0.0000000000000E+000 0.5866200666000E-002 0.0000000000000E+000 + 0.1863421930000E-001 0.0000000000000E+000 0.5866200666000E-002 0.0000000000000E+000 0.7584615238000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3678300292000E-001 0.0000000000000E+000 0.5480861693000E-001 0.0000000000000E+000 0.2176139498000E-001 0.0000000000000E+000 + 0.5480861693000E-001 0.0000000000000E+000 0.8094862739000E-001 0.0000000000000E+000 -0.8949177404000E-001 0.0000000000000E+000 + 0.2176139498000E-001 0.0000000000000E+000 -0.8949177404000E-001 0.0000000000000E+000 0.1197016402000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1207378343000E-001 0.0000000000000E+000 -0.1094381499000E+001 0.0000000000000E+000 -0.1443907429000E-001 0.0000000000000E+000 +-0.1094381499000E+001 0.0000000000000E+000 -0.5463003685000E-001 0.0000000000000E+000 0.1771565316000E+001 0.0000000000000E+000 +-0.1443907429000E-001 0.0000000000000E+000 0.1771565316000E+001 0.0000000000000E+000 0.1021569353000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9752162681355E+000 0.2212537691519E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5730817458537E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6974084344853E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1212951658479E-001 0.2978391271793E-002 -0.3491232929831E-002 +-0.2845756971928E-001 -0.3279940803088E-001 0.2544652370724E+001 + 0.1835325411700E+001 0.3486296084226E+000 -0.1027095696580E+001 + 0.1803425701818E+001 -0.1643657236560E+000 0.3465133527378E+001 +-0.1547682659153E+001 0.4280867079186E+000 0.3824372284143E+001 +-0.1607806128064E+001 -0.2572738608989E+000 -0.1304258156452E+001 +! 12 Velocities in a.u. +-0.2909129915657E-003 -0.2236651245581E-004 -0.2439147539186E-003 +-0.8535018866795E-004 -0.1737095637268E-003 0.3706868190283E-003 + 0.1812326485722E-002 0.3839781766760E-002 -0.1229282555821E-002 + 0.1650142704070E-002 -0.2630012745029E-002 0.1998062655598E-002 + 0.9631574069982E-003 0.3739935225437E-002 -0.4107829249538E-003 + 0.5446046340229E-004 -0.2615021930308E-002 -0.1867423700226E-002 +! 0 Step + 20 +! 1 Hamiltonian (MCH) in a.u. + 0.9729534000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1412136380000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1588578260000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3913225457000E-003 0.0000000000000E+000 -0.5071165699000E-002 0.0000000000000E+000 0.1961050640000E-001 0.0000000000000E+000 +-0.5071165699000E-002 0.0000000000000E+000 0.3942972435000E-001 0.0000000000000E+000 0.7421096902000E-002 0.0000000000000E+000 + 0.1961050640000E-001 0.0000000000000E+000 0.7421096902000E-002 0.0000000000000E+000 0.7898050626000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3775261215000E-001 0.0000000000000E+000 0.5485515272000E-001 0.0000000000000E+000 0.2216116564000E-001 0.0000000000000E+000 + 0.5485515272000E-001 0.0000000000000E+000 0.8271232223000E-001 0.0000000000000E+000 -0.8973524958000E-001 0.0000000000000E+000 + 0.2216116564000E-001 0.0000000000000E+000 -0.8973524958000E-001 0.0000000000000E+000 0.1216701497000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1284388559000E-001 0.0000000000000E+000 -0.1081662284000E+001 0.0000000000000E+000 -0.1550405750000E-001 0.0000000000000E+000 +-0.1081662284000E+001 0.0000000000000E+000 -0.5882708415000E-001 0.0000000000000E+000 0.1752426448000E+001 0.0000000000000E+000 +-0.1550405750000E-001 0.0000000000000E+000 0.1752426448000E+001 0.0000000000000E+000 0.1271143821000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.7876169263449E+000 0.6161652191864E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5947213978931E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6112165886381E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1332827169343E-001 0.2890556818597E-002 -0.4525134639729E-002 +-0.2880532988520E-001 -0.3352466410116E-001 0.2546199083686E+001 + 0.1842655595199E+001 0.3646942620264E+000 -0.1032137795259E+001 + 0.1810215564087E+001 -0.1754409755791E+000 0.3473464099077E+001 +-0.1543688200075E+001 0.4437752318733E+000 0.3822685829453E+001 +-0.1607506599049E+001 -0.2682702995845E+000 -0.1311966019979E+001 +! 12 Velocities in a.u. +-0.2887915157459E-003 -0.2009205111248E-004 -0.2560350310008E-003 +-0.8251038833741E-004 -0.1772169160376E-003 0.3772104379719E-003 + 0.1729840584053E-002 0.3930449762797E-002 -0.1208101927399E-002 + 0.1629947041169E-002 -0.2726942260312E-002 0.2029703702588E-002 + 0.9690346167827E-003 0.3849773043132E-002 -0.4041424125286E-003 + 0.9219175111524E-004 -0.2703918406743E-002 -0.1860247436279E-002 +! 0 Step + 21 +! 1 Hamiltonian (MCH) in a.u. + 0.9751362000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1410021400000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1584337830000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3398985337000E-003 0.0000000000000E+000 -0.6090219012000E-002 0.0000000000000E+000 0.2057240279000E-001 0.0000000000000E+000 +-0.6090219012000E-002 0.0000000000000E+000 0.4048930532000E-001 0.0000000000000E+000 0.8962336957000E-002 0.0000000000000E+000 + 0.2057240279000E-001 0.0000000000000E+000 0.8962336957000E-002 0.0000000000000E+000 0.8199730314000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3873681888000E-001 0.0000000000000E+000 0.5489598199000E-001 0.0000000000000E+000 0.2252866649000E-001 0.0000000000000E+000 + 0.5489598199000E-001 0.0000000000000E+000 0.8439697840000E-001 0.0000000000000E+000 -0.9000014746000E-001 0.0000000000000E+000 + 0.2252866649000E-001 0.0000000000000E+000 -0.9000014746000E-001 0.0000000000000E+000 0.1234467321000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1358764829000E-001 0.0000000000000E+000 -0.1068688380000E+001 0.0000000000000E+000 -0.1654660672000E-001 0.0000000000000E+000 +-0.1068688380000E+001 0.0000000000000E+000 -0.6296606846000E-001 0.0000000000000E+000 0.1733377880000E+001 0.0000000000000E+000 +-0.1654660672000E-001 0.0000000000000E+000 0.1733377880000E+001 0.0000000000000E+000 0.1534546162000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.4415477690879E+000 0.8972377430835E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.6158730200034E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5588171797648E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1451732418473E-001 0.2812264672745E-002 -0.5608200913796E-002 +-0.2913978828044E-001 -0.3426468618443E-001 0.2547771250267E+001 + 0.1849628208936E+001 0.3811276469836E+000 -0.1037084615251E+001 + 0.1816902551795E+001 -0.1869128315132E+000 0.3481915675269E+001 +-0.1539670414691E+001 0.4599176891948E+000 0.3821030723635E+001 +-0.1607043861335E+001 -0.2796306012088E+000 -0.1319639193373E+001 +! 12 Velocities in a.u. +-0.2862301920506E-003 -0.1775130152259E-004 -0.2676884812528E-003 +-0.7893610311024E-004 -0.1808496070900E-003 0.3830040837696E-003 + 0.1639556292255E-002 0.4018113437748E-002 -0.1183313154722E-002 + 0.1600500825122E-002 -0.2821821751647E-002 0.2056647342862E-002 + 0.9745436081285E-003 0.3959461429708E-002 -0.3957007025657E-003 + 0.1333576209582E-003 -0.2791008050771E-002 -0.1850649869216E-002 +! 0 Step + 22 +! 1 Hamiltonian (MCH) in a.u. + 0.9774559400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1407952400000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1580000480000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1065192818000E-002 0.0000000000000E+000 -0.7099669643000E-002 0.0000000000000E+000 0.2151638579000E-001 0.0000000000000E+000 +-0.7099669643000E-002 0.0000000000000E+000 0.4147554720000E-001 0.0000000000000E+000 0.1048662853000E-001 0.0000000000000E+000 + 0.2151638579000E-001 0.0000000000000E+000 0.1048662853000E-001 0.0000000000000E+000 0.8488303676000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3973762892000E-001 0.0000000000000E+000 0.5493343098000E-001 0.0000000000000E+000 0.2286231622000E-001 0.0000000000000E+000 + 0.5493343098000E-001 0.0000000000000E+000 0.8599999897000E-001 0.0000000000000E+000 -0.9029149470000E-001 0.0000000000000E+000 + 0.2286231622000E-001 0.0000000000000E+000 -0.9029149470000E-001 0.0000000000000E+000 0.1250220295000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1430915441000E-001 0.0000000000000E+000 -0.1055488169000E+001 0.0000000000000E+000 -0.1756467357000E-001 0.0000000000000E+000 +-0.1055488169000E+001 0.0000000000000E+000 -0.6705207886000E-001 0.0000000000000E+000 0.1714473666000E+001 0.0000000000000E+000 +-0.1756467357000E-001 0.0000000000000E+000 0.1714473666000E+001 0.0000000000000E+000 0.1813141116000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9340238241188E-003 0.9999995637997E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.6365652365455E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3204119456054E+000 +! 10 Runtime (sec) + 1 +! 11 Geometry in a.u. +-0.1569490156531E-001 0.2743784180297E-002 -0.6738456552255E-002 +-0.2945799527404E-001 -0.3501997834244E-001 0.2549365866684E+001 + 0.1856211897105E+001 0.3979171279382E+000 -0.1041921753547E+001 + 0.1823448944659E+001 -0.1987725731395E+000 0.3490469024388E+001 +-0.1535630405760E+001 0.4765131468675E+000 0.3819414067322E+001 +-0.1606403961598E+001 -0.2913471209998E+000 -0.1327267701579E+001 +! 12 Velocities in a.u. +-0.2832509617295E-003 -0.1534656736612E-004 -0.2788532806673E-003 +-0.7467112120676E-004 -0.1846002620427E-003 0.3880748397597E-003 + 0.1541900610931E-002 0.4102672950744E-002 -0.1155163349821E-002 + 0.1562072134484E-002 -0.2914536232805E-002 0.2078992150373E-002 + 0.9798945566690E-003 0.4068842618986E-002 -0.3856328048164E-003 + 0.1778354477236E-003 -0.2876208623035E-002 -0.1838651646029E-002 +! 0 Step + 23 +! 1 Hamiltonian (MCH) in a.u. + 0.9799042700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1405925870000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1575564370000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1774406354000E-002 0.0000000000000E+000 -0.8096126306000E-002 0.0000000000000E+000 0.2243996544000E-001 0.0000000000000E+000 +-0.8096126306000E-002 0.0000000000000E+000 0.4238871600000E-001 0.0000000000000E+000 0.1199020668000E-001 0.0000000000000E+000 + 0.2243996544000E-001 0.0000000000000E+000 0.1199020668000E-001 0.0000000000000E+000 0.8762844483000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4075697242000E-001 0.0000000000000E+000 0.5497041335000E-001 0.0000000000000E+000 0.2316078221000E-001 0.0000000000000E+000 + 0.5497041335000E-001 0.0000000000000E+000 0.8751965496000E-001 0.0000000000000E+000 -0.9061530040000E-001 0.0000000000000E+000 + 0.2316078221000E-001 0.0000000000000E+000 -0.9061530040000E-001 0.0000000000000E+000 0.1263883164000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1501258755000E-001 0.0000000000000E+000 -0.1042090341000E+001 0.0000000000000E+000 -0.1855664736000E-001 0.0000000000000E+000 +-0.1042090341000E+001 0.0000000000000E+000 -0.7109149100000E-001 0.0000000000000E+000 0.1695767525000E+001 0.0000000000000E+000 +-0.1855664736000E-001 0.0000000000000E+000 0.1695767525000E+001 0.0000000000000E+000 0.2107936599000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.4507955811951E+000 0.8926272144490E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.6568329961567E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6740237006734E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1685932096176E-001 0.2685375037171E-002 -0.7913836455498E-002 +-0.2975718962706E-001 -0.3579101187138E-001 0.2550979959669E+001 + 0.1862377066837E+001 0.4150496741822E+000 -0.1046635823218E+001 + 0.1829818193395E+001 -0.2110110178779E+000 0.3499105353587E+001 +-0.1531568377263E+001 0.4935599979153E+000 0.3817842205649E+001 +-0.1605573468991E+001 -0.3034118843652E+000 -0.1334841670367E+001 +! 12 Velocities in a.u. +-0.2798752011980E-003 -0.1288018009256E-004 -0.2895078891429E-003 +-0.6976252273552E-004 -0.1884603972347E-003 0.3924304711119E-003 + 0.1437298136104E-002 0.4184036303198E-002 -0.1123896019559E-002 + 0.1514957070972E-002 -0.3004975793922E-002 0.2096850549648E-002 + 0.9853113822285E-003 0.4177747825725E-002 -0.3741287968745E-003 + 0.2254957139743E-003 -0.2959442502900E-002 -0.1824280539629E-002 +! 0 Step + 24 +! 1 Hamiltonian (MCH) in a.u. + 0.9824723600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1403937860000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1571028070000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.2457503831000E-002 0.0000000000000E+000 -0.9075998403000E-002 0.0000000000000E+000 0.2334163604000E-001 0.0000000000000E+000 +-0.9075998403000E-002 0.0000000000000E+000 0.4323117377000E-001 0.0000000000000E+000 0.1346907022000E-001 0.0000000000000E+000 + 0.2334163604000E-001 0.0000000000000E+000 0.1346907022000E-001 0.0000000000000E+000 0.9022843605000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4179663817000E-001 0.0000000000000E+000 0.5500983352000E-001 0.0000000000000E+000 0.2342300351000E-001 0.0000000000000E+000 + 0.5500983352000E-001 0.0000000000000E+000 0.8895513590000E-001 0.0000000000000E+000 -0.9097750566000E-001 0.0000000000000E+000 + 0.2342300351000E-001 0.0000000000000E+000 -0.9097750566000E-001 0.0000000000000E+000 0.1275400579000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1570203577000E-001 0.0000000000000E+000 -0.1028522603000E+001 0.0000000000000E+000 -0.1952078546000E-001 0.0000000000000E+000 +-0.1028522603000E+001 0.0000000000000E+000 -0.7508982597000E-001 0.0000000000000E+000 0.1677309751000E+001 0.0000000000000E+000 +-0.1952078546000E-001 0.0000000000000E+000 0.1677309751000E+001 0.0000000000000E+000 0.2419351734000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.8091339650490E+000 0.5876242222749E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.6767156210295E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5520123094447E+000 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. +-0.1800898662674E-001 0.2637287312361E-002 -0.9132187324271E-002 +-0.3003481097982E-001 -0.3657822068777E-001 0.2552610589643E+001 + 0.1868095873003E+001 0.4325118896901E+000 -0.1051214434636E+001 + 0.1835975025969E+001 -0.2236185386446E+000 0.3507806360859E+001 +-0.1527483580529E+001 0.5110559137599E+000 0.3816320667635E+001 +-0.1604539501078E+001 -0.3158166047441E+000 -0.1342351354316E+001 +! 12 Velocities in a.u. +-0.2761236575962E-003 -0.1035443905869E-004 -0.2996313462344E-003 +-0.6426009786142E-004 -0.1924204180412E-003 0.3960796605587E-003 + 0.1326168774384E-002 0.4262118358249E-002 -0.1089749383705E-002 + 0.1459475064204E-002 -0.3093035147119E-002 0.2110346217480E-002 + 0.9910299219341E-003 0.4285996560761E-002 -0.3613927435657E-003 + 0.2762031219599E-003 -0.3040636215722E-002 -0.1807570898474E-002 +! 0 Step + 25 +! 1 Hamiltonian (MCH) in a.u. + 0.9851510900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1401984180000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1566390360000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3104743149000E-002 0.0000000000000E+000 -0.1003587388000E-001 0.0000000000000E+000 -0.2422087329000E-001 0.0000000000000E+000 +-0.1003587388000E-001 0.0000000000000E+000 0.4400711757000E-001 0.0000000000000E+000 -0.1491954055000E-001 0.0000000000000E+000 +-0.2422087329000E-001 0.0000000000000E+000 -0.1491954055000E-001 0.0000000000000E+000 0.9268179476000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4285824655000E-001 0.0000000000000E+000 0.5505425003000E-001 0.0000000000000E+000 -0.2364819518000E-001 0.0000000000000E+000 + 0.5505425003000E-001 0.0000000000000E+000 0.9030649852000E-001 0.0000000000000E+000 0.9138360213000E-001 0.0000000000000E+000 +-0.2364819518000E-001 0.0000000000000E+000 0.9138360213000E-001 0.0000000000000E+000 0.1284735791000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1638142933000E-001 0.0000000000000E+000 -0.1014812409000E+001 0.0000000000000E+000 0.2045577072000E-001 0.0000000000000E+000 +-0.1014812409000E+001 0.0000000000000E+000 -0.7905360351000E-001 0.0000000000000E+000 -0.1659150496000E+001 0.0000000000000E+000 + 0.2045577072000E-001 0.0000000000000E+000 -0.1659150496000E+001 0.0000000000000E+000 0.2747446281000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9895128931902E+000 0.1444445714120E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.6962549651180E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2717318430334E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1914238722992E-001 0.2599761690070E-002 -0.1039127075225E-001 +-0.3028850977215E-001 -0.3738199675678E-001 0.2554254855128E+001 + 0.1873342194639E+001 0.4502900398189E+000 -0.1055646170540E+001 + 0.1841885534228E+001 -0.2365850823102E+000 0.3516554275948E+001 +-0.1523374269575E+001 0.5289977950911E+000 0.3814854111150E+001 +-0.1603289745690E+001 -0.3285527000356E+000 -0.1349787163200E+001 +! 12 Velocities in a.u. +-0.2720163879672E-003 -0.7771560277669E-005 -0.3092035495191E-003 +-0.5821575937212E-004 -0.1964696340912E-003 0.3990322198546E-003 + 0.1208925783230E-002 0.4336840036936E-002 -0.1052954936773E-002 + 0.1395964332654E-002 -0.3178613240495E-002 0.2119611588609E-002 + 0.9972958074790E-003 0.4393396254426E-002 -0.3476413578237E-003 + 0.3298174965370E-003 -0.3119720067477E-002 -0.1788563132860E-002 +! 0 Step + 26 +! 1 Hamiltonian (MCH) in a.u. + 0.9879310900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1400060550000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1561650620000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3706596325000E-002 0.0000000000000E+000 -0.1097205240000E-001 0.0000000000000E+000 -0.2507819212000E-001 0.0000000000000E+000 +-0.1097205240000E-001 0.0000000000000E+000 0.4472284125000E-001 0.0000000000000E+000 -0.1633744631000E-001 0.0000000000000E+000 +-0.2507819212000E-001 0.0000000000000E+000 -0.1633744631000E-001 0.0000000000000E+000 0.9499153796000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4394313443000E-001 0.0000000000000E+000 0.5510709826000E-001 0.0000000000000E+000 -0.2383576916000E-001 0.0000000000000E+000 + 0.5510709826000E-001 0.0000000000000E+000 0.9157451516000E-001 0.0000000000000E+000 0.9184062005000E-001 0.0000000000000E+000 +-0.2383576916000E-001 0.0000000000000E+000 0.9184062005000E-001 0.0000000000000E+000 0.1291866031000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1705442243000E-001 0.0000000000000E+000 -0.1000986057000E+001 0.0000000000000E+000 0.2136075865000E-001 0.0000000000000E+000 +-0.1000986057000E+001 0.0000000000000E+000 -0.8299045084000E-001 0.0000000000000E+000 -0.1641337639000E+001 0.0000000000000E+000 + 0.2136075865000E-001 0.0000000000000E+000 -0.1641337639000E+001 0.0000000000000E+000 0.3091995978000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9406585383198E+000 -0.3393545554227E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.7154937344760E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.1718121441478E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2025809286111E-001 0.2573029916687E-002 -0.1168876722782E-001 +-0.3051615487355E-001 -0.3820268560402E-001 0.2555909897674E+001 + 0.1878091603541E+001 0.4683700746966E+000 -0.1059920555361E+001 + 0.1847517242623E+001 -0.2499001862661E+000 0.3525331891854E+001 +-0.1519237664778E+001 0.5473817211119E+000 0.3813446273371E+001 +-0.1601812479397E+001 -0.3416113074297E+000 -0.1357139685720E+001 +! 12 Velocities in a.u. +-0.2675727230707E-003 -0.5133637892064E-005 -0.3182055074921E-003 +-0.5168300728237E-004 -0.2005962761141E-003 0.4012992387492E-003 + 0.1085974192781E-002 0.4408127680157E-002 -0.1013736282498E-002 + 0.1324777963864E-002 -0.3261613003071E-002 0.2124785747967E-002 + 0.1004362230063E-002 0.4499742085510E-002 -0.3331024233878E-003 + 0.3861947124034E-003 -0.3196627848951E-002 -0.1767303112595E-002 +! 0 Step + 27 +! 1 Hamiltonian (MCH) in a.u. + 0.9908030100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1398162730000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1556808660000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.4253866137000E-002 0.0000000000000E+000 -0.1188102889000E-001 0.0000000000000E+000 0.2591496879000E-001 0.0000000000000E+000 +-0.1188102889000E-001 0.0000000000000E+000 0.4538620025000E-001 0.0000000000000E+000 0.1771889576000E-001 0.0000000000000E+000 + 0.2591496879000E-001 0.0000000000000E+000 0.1771889576000E-001 0.0000000000000E+000 0.9716401261000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4505255366000E-001 0.0000000000000E+000 0.5517118458000E-001 0.0000000000000E+000 0.2398545087000E-001 0.0000000000000E+000 + 0.5517118458000E-001 0.0000000000000E+000 0.9276104842000E-001 0.0000000000000E+000 -0.9235475957000E-001 0.0000000000000E+000 + 0.2398545087000E-001 0.0000000000000E+000 -0.9235475957000E-001 0.0000000000000E+000 0.1296790289000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1772430961000E-001 0.0000000000000E+000 -0.9870684671000E+000 0.0000000000000E+000 -0.2223533245000E-001 0.0000000000000E+000 +-0.9870684671000E+000 0.0000000000000E+000 -0.8690889941000E-001 0.0000000000000E+000 0.1623917417000E+001 0.0000000000000E+000 +-0.2223533245000E-001 0.0000000000000E+000 0.1623917417000E+001 0.0000000000000E+000 0.3452506016000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.6634979425404E+000 -0.7481781073011E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.7344740191815E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5987095259779E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2135475202199E-001 0.2557315361471E-002 -0.1302228131767E-001 +-0.3071583907667E-001 -0.3904058188311E-001 0.2557572907494E+001 + 0.1882321327645E+001 0.4867376506464E+000 -0.1064028020655E+001 + 0.1852839162426E+001 -0.2635529947735E+000 0.3534122588314E+001 +-0.1515069926700E+001 0.5662028989938E+000 0.3812099928791E+001 +-0.1600096581698E+001 -0.3549832973895E+000 -0.1364399710915E+001 +! 12 Velocities in a.u. +-0.2628112480712E-003 -0.2442617092252E-005 -0.3266195697813E-003 +-0.4471640268021E-004 -0.2047875278562E-003 0.4028932080248E-003 + 0.9577096525218E-003 0.4475912639850E-002 -0.9723082931203E-003 + 0.1246280433171E-002 -0.3341941280902E-002 0.2126012507735E-002 + 0.1012487314991E-002 0.4604817225095E-002 -0.3180129275001E-003 + 0.4451874593568E-003 -0.3271296677014E-002 -0.1743841675935E-002 +! 0 Step + 28 +! 1 Hamiltonian (MCH) in a.u. + 0.9937575900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1396286730000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1551865060000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.4737692827000E-002 0.0000000000000E+000 -0.1275906555000E-001 0.0000000000000E+000 0.2673334827000E-001 0.0000000000000E+000 +-0.1275906555000E-001 0.0000000000000E+000 0.4600642394000E-001 0.0000000000000E+000 0.1905951302000E-001 0.0000000000000E+000 + 0.2673334827000E-001 0.0000000000000E+000 0.1905951302000E-001 0.0000000000000E+000 0.9920845918000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4618745576000E-001 0.0000000000000E+000 0.5524919088000E-001 0.0000000000000E+000 0.2409711817000E-001 0.0000000000000E+000 + 0.5524919088000E-001 0.0000000000000E+000 0.9386858931000E-001 0.0000000000000E+000 -0.9293224603000E-001 0.0000000000000E+000 + 0.2409711817000E-001 0.0000000000000E+000 -0.9293224603000E-001 0.0000000000000E+000 0.1299519726000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1839393254000E-001 0.0000000000000E+000 -0.9730826276000E+000 0.0000000000000E+000 -0.2307968507000E-001 0.0000000000000E+000 +-0.9730826276000E+000 0.0000000000000E+000 -0.9081900257000E-001 0.0000000000000E+000 0.1606933379000E+001 0.0000000000000E+000 +-0.2307968507000E-001 0.0000000000000E+000 0.1606933379000E+001 0.0000000000000E+000 0.3828361452000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.2168656627957E+000 -0.9762014568214E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.7532360067601E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5834717558752E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2243108846963E-001 0.2552833687440E-002 -0.1438934757208E-001 +-0.3088588237709E-001 -0.3989592515133E-001 0.2559241129416E+001 + 0.1886010210086E+001 0.5053781501953E+000 -0.1067959867478E+001 + 0.1857821831670E+001 -0.2775322750014E+000 0.3542910347406E+001 +-0.1510866141469E+001 0.5854556151389E+000 0.3810816855110E+001 +-0.1598131547164E+001 -0.3686592871699E+000 -0.1371558247831E+001 +! 12 Velocities in a.u. +-0.2577498036641E-003 0.2997244851369E-006 -0.3344296271110E-003 +-0.3737104140948E-004 -0.2090295797614E-003 0.4038280897692E-003 + 0.8245175051340E-003 0.4540131011699E-002 -0.9288765191941E-003 + 0.1160844183971E-002 -0.3419508824418E-002 0.2123438582857E-002 + 0.1021931328068E-002 0.4708393390484E-002 -0.3026169811522E-003 + 0.5066461284385E-003 -0.3343666876219E-002 -0.1718233930863E-002 +! 0 Step + 29 +! 1 Hamiltonian (MCH) in a.u. + 0.9967857600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1394428800000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1546820970000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5149532410000E-002 0.0000000000000E+000 -0.1360286997000E-001 0.0000000000000E+000 0.2753628035000E-001 0.0000000000000E+000 +-0.1360286997000E-001 0.0000000000000E+000 0.4659409048000E-001 0.0000000000000E+000 0.2035552692000E-001 0.0000000000000E+000 + 0.2753628035000E-001 0.0000000000000E+000 0.2035552692000E-001 0.0000000000000E+000 0.1011370491000E+000 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4734859735000E-001 0.0000000000000E+000 0.5534424244000E-001 0.0000000000000E+000 0.2417089660000E-001 0.0000000000000E+000 + 0.5534424244000E-001 0.0000000000000E+000 0.9490052789000E-001 0.0000000000000E+000 -0.9358035555000E-001 0.0000000000000E+000 + 0.2417089660000E-001 0.0000000000000E+000 -0.9358035555000E-001 0.0000000000000E+000 0.1300080936000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1906564357000E-001 0.0000000000000E+000 -0.9590496414000E+000 0.0000000000000E+000 -0.2389450606000E-001 0.0000000000000E+000 +-0.9590496414000E+000 0.0000000000000E+000 -0.9473196726000E-001 0.0000000000000E+000 0.1590427408000E+001 0.0000000000000E+000 +-0.2389450606000E-001 0.0000000000000E+000 0.1590427408000E+001 0.0000000000000E+000 0.4218825726000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.2916940245997E+000 -0.9565116810645E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.7718169229085E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.8035480160966E+000 +! 10 Runtime (sec) + 1 +! 11 Geometry in a.u. +-0.2348589821749E-001 0.2559793565865E-002 -0.1578743736181E-001 +-0.3102483311503E-001 -0.4076889588110E-001 0.2560911869095E+001 + 0.1889138664920E+001 0.5242767012881E+000 -0.1071708226932E+001 + 0.1862437341091E+001 -0.2918264332709E+000 0.3551679761948E+001 +-0.1506620317696E+001 0.6051331892147E+000 0.3809597808444E+001 +-0.1595907492303E+001 -0.3826296538211E+000 -0.1378606541154E+001 +! 12 Velocities in a.u. +-0.2524054825936E-003 0.3091784391555E-005 -0.3416212620235E-003 +-0.2970209540040E-004 -0.2133076777752E-003 0.4041193542109E-003 + 0.6867720804159E-003 0.4600723497094E-002 -0.8836368149973E-003 + 0.1068846725744E-002 -0.3494230385009E-002 0.2117212078055E-002 + 0.1032954101165E-002 0.4810231536429E-002 -0.2871637727571E-003 + 0.5704194916129E-003 -0.3413681945255E-002 -0.1690538806984E-002 +! 0 Step + 30 +! 1 Hamiltonian (MCH) in a.u. + 0.9998787700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1392585630000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1541678360000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5481148070000E-002 0.0000000000000E+000 -0.1440897374000E-001 0.0000000000000E+000 -0.2832716090000E-001 0.0000000000000E+000 +-0.1440897374000E-001 0.0000000000000E+000 0.4716044820000E-001 0.0000000000000E+000 -0.2160269022000E-001 0.0000000000000E+000 +-0.2832716090000E-001 0.0000000000000E+000 -0.2160269022000E-001 0.0000000000000E+000 0.1029634306000E+000 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4853644562000E-001 0.0000000000000E+000 0.5545842014000E-001 0.0000000000000E+000 -0.2420698255000E-001 0.0000000000000E+000 + 0.5545842014000E-001 0.0000000000000E+000 0.9586075278000E-001 0.0000000000000E+000 0.9430498325000E-001 0.0000000000000E+000 +-0.2420698255000E-001 0.0000000000000E+000 0.9430498325000E-001 0.0000000000000E+000 0.1298509646000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1974130705000E-001 0.0000000000000E+000 -0.9449878274000E+000 0.0000000000000E+000 0.2468119256000E-001 0.0000000000000E+000 +-0.9449878274000E+000 0.0000000000000E+000 -0.9866097469000E-001 0.0000000000000E+000 -0.1574437694000E+001 0.0000000000000E+000 + 0.2468119256000E-001 0.0000000000000E+000 -0.1574437694000E+001 0.0000000000000E+000 0.4623201116000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.7299492424805E+000 -0.6835013558159E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.7902502063246E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7426784444207E+000 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. +-0.2451804635012E-001 0.2578397410282E-002 -0.1721396602964E-001 +-0.3113146746275E-001 -0.4165961163914E-001 0.2562582499272E+001 + 0.1891688630343E+001 0.5434181961544E+000 -0.1075266019450E+001 + 0.1866659350073E+001 -0.3064235318921E+000 0.3560416038589E+001 +-0.1502325393148E+001 0.6252279311313E+000 0.3808442506137E+001 +-0.1593415162080E+001 -0.3968845474294E+000 -0.1385536087176E+001 +! 12 Velocities in a.u. +-0.2467946362259E-003 0.5932136148957E-005 -0.3481818608600E-003 +-0.2176436922226E-004 -0.2176061946942E-003 0.4037839576069E-003 + 0.5448363428426E-003 0.4657635426000E-002 -0.8367752535233E-003 + 0.9706680942849E-003 -0.3566024884303E-002 0.2107481256000E-002 + 0.1045812200923E-002 0.4910082899771E-002 -0.2719052280322E-003 + 0.6363552235438E-003 -0.3481288614907E-002 -0.1660818652205E-002 diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.lis b/tests/RESULTS/PYSCF_CSDM_curvature/output.lis new file mode 100644 index 0000000..da14cbb --- /dev/null +++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.lis @@ -0,0 +1,36 @@ +#=============================================================================================================================================================================== +# Step | Time | State | Energy | Angular | Gradient | Density | Expectation Value | Runtime | +# | | diag | MCH | kin | pot | tot | Momentum | RMS | Total | DM | S | | +# | [fs] | | | [eV] | [eV] | [eV] | [hbar] | [eV/Ang] | | [Debye] | | [sec] | +#=============================================================================================================================================================================== + 0 0.00000 2 2 0.351126 39.693726 40.044853 0.001117 2.631041 1.000000 0.150612 0.000000 3 + 1 0.10000 2 2 0.400313 39.644542 40.044855 0.001116 2.570809 1.000000 0.145138 0.000000 2 + 2 0.20000 2 2 0.453712 39.591104 40.044816 0.001116 2.505278 1.000000 0.141426 0.000000 1 + 3 0.30000 2 2 0.510838 39.533945 40.044783 0.001116 2.435442 1.000000 0.139604 0.000000 2 + 4 0.40000 2 2 0.571180 39.473571 40.044751 0.001116 2.362259 1.000000 0.139763 0.000000 2 + 5 0.50000 2 2 0.634217 39.410500 40.044717 0.001116 2.286746 1.000000 0.141866 0.000000 2 + 6 0.60000 2 2 0.699427 39.345303 40.044730 0.001116 2.210051 1.000000 0.145766 0.000000 2 + 7 0.70000 2 2 0.766300 39.278405 40.044706 0.001116 2.133107 1.000000 0.151256 0.000000 2 + 8 0.80000 2 2 0.834346 39.210337 40.044683 0.001116 2.057056 1.000000 0.158082 0.000000 2 + 9 0.90000 2 2 0.903103 39.141560 40.044663 0.001115 1.982959 1.000000 0.165989 0.000000 2 + 10 1.00000 2 2 0.972146 39.072500 40.044646 0.001115 1.911836 1.000000 0.174739 0.000000 2 + 11 1.10000 2 2 1.041094 39.003538 40.044632 0.001114 1.844632 1.000000 0.184126 0.000000 2 + 12 1.20000 2 2 1.109611 38.935011 40.044622 0.001114 1.782210 1.000000 0.193974 0.000000 2 + 13 1.30000 2 2 1.177410 38.867115 40.044525 0.001113 1.725195 1.000000 0.204149 0.000000 2 + 14 1.40000 2 2 1.244256 38.800258 40.044514 0.001113 1.674399 1.000000 0.214514 0.000000 2 + 15 1.50000 2 2 1.309967 38.734539 40.044506 0.001114 1.630133 1.000000 0.224984 0.000000 2 + 16 1.60000 2 2 1.374407 38.670093 40.044501 0.001114 1.592629 1.000000 0.235484 0.000000 2 + 17 1.70000 2 2 1.437489 38.607010 40.044499 0.001114 1.561925 1.000000 0.245955 0.000000 2 + 18 1.80000 2 2 1.499167 38.545331 40.044498 0.001114 1.537858 1.000000 0.256348 0.000000 2 + 19 1.90000 2 2 1.559435 38.485066 40.044501 0.001114 1.520096 1.000000 0.266628 0.000000 2 + 20 2.00000 2 2 1.618319 38.426185 40.044504 0.001114 1.508153 1.000000 0.276766 0.000000 2 + 21 2.10000 2 2 1.675876 38.368634 40.044509 0.001114 1.501430 1.000000 0.286744 0.000000 2 + 22 2.20000 2 2 1.732182 38.312333 40.044515 0.001114 1.499255 1.000000 0.296549 0.000000 1 + 23 2.30000 2 2 1.787333 38.257189 40.044522 0.001114 1.500917 1.000000 0.306178 0.000000 2 + 24 2.40000 2 2 1.841437 38.203092 40.044529 0.001114 1.505712 1.000000 0.315632 0.000000 3 + 25 2.50000 2 2 1.894606 38.149930 40.044536 0.001114 1.512962 1.000000 0.324920 0.000000 2 + 26 2.60000 2 2 1.946957 38.097585 40.044543 0.001114 1.522042 1.000000 0.334058 0.000000 2 + 27 2.70000 2 2 1.998605 38.045943 40.044548 0.001114 1.532390 1.000000 0.343067 0.000000 2 + 28 2.80000 2 2 2.049659 37.994894 40.044554 0.001114 1.543524 1.000000 0.351975 0.000000 2 + 29 2.90000 2 2 2.100221 37.944337 40.044558 0.001114 1.555032 1.000000 0.360814 0.000000 1 + 30 3.00000 2 2 2.150380 37.894182 40.044562 0.001114 1.566583 1.000000 0.369624 0.000000 3 diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.log b/tests/RESULTS/PYSCF_CSDM_curvature/output.log new file mode 100644 index 0000000..ee5fcf8 --- /dev/null +++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.log @@ -0,0 +1,310 @@ + + ,._gz, ,._\ + .g@@@p ._Q@$+ + ,.Q@@@@@f ._Q@@@+ + .g@@@@@@@I ._g@@@@F! + ,,_zQ@@@@@@@@Q_, ,_zQ@@@@$+ + .__ggQ@@@@@@@@@@@@@@@@@L_. , _Q@@@@@@v + , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L, .zQ@@@@@@F` + .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+ + G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D + =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L, + =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Program SHARC started >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Version: 3.0 (January 26, 2023) + + Print level: 1 + + ============================================================= + Input File + ============================================================= + printlevel 1 + geomfile "geom" + veloc external + velocfile "veloc" + nstates 3 + actstates 3 + state 2 mch + coeff auto + rngseed -29053 + ezero -78.0559336700 + tmax 3.00000 + stepsize 0.100000 + nsubsteps 250 + integrator fvv + method scp + surf diagonal + coupling ktdc + pointer_basis diag + neom_rep diag + neom gdiff + nogradcorrect + decoherence_scheme dom + switching_procedure csdm + decotime_method csdm + nospinorbit + output_format ascii + output_dat_steps 1 + ktdc_method gradient + + ============================================================= + Restart + ============================================================= + NO RESTART requested. Setting up the initial data from input files... + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Initializing Dynamics >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Fri Jul 26 14:03:26 2024 + + ============================================================= + Number of States and Atoms + ============================================================= + + ============================================================= + Allocation + ============================================================= + + ============================================================= + Simulation Time + ============================================================= +Using fixed stepsize Velocity-Verlet integrator +Found nsteps= 30 and stepsize= 0.100 fs. + + + Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled. + ============================================================= + Dynamics options + ============================================================= + + + ============================================================= + Geometry + ============================================================= + + ============================================================= + Initial State and Coefficients + ============================================================= + + ============================================================= + Laser Field + ============================================================= + + ============================================================= + Thermostat + ============================================================= + + ============================================================= + Finalizing Input + ============================================================= +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 1 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:28 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 2 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:30 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 3 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:31 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 4 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:33 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 5 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:35 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 6 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:37 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 7 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:39 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 8 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:41 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 9 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:43 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 10 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:45 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 11 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:47 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 12 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:49 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 13 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:51 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 14 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:53 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 15 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:55 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 16 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:57 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 17 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:03:59 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 18 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:01 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 19 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:03 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 20 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:05 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 21 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:07 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 22 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:09 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 23 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:10 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 24 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:12 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 25 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:15 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 26 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:17 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 27 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:19 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 28 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:21 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 29 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:23 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 30 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 3.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:24 2024 + +Total wallclock time: 0 days 0 h 1 min 2 sec + ------------------------------------------------------------------------------------------ + SHARC fun fact #4: SHARC is a common misspelling of a flightless, cartilaginous fish belon + ging to the superorder selachimorpha, usually referred to as "sea dogs" until the 16th cen + tury. + ------------------------------------------------------------------------------------------ diff --git a/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz b/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz new file mode 100644 index 0000000..e8aa172 --- /dev/null +++ b/tests/RESULTS/PYSCF_CSDM_curvature/output.xyz @@ -0,0 +1,248 @@ + 6 + t= 0.00000 2 2 +C 0.005019373 0.003213042 0.002542141 +C -0.012651225 -0.011141069 1.335790852 +H 0.889680133 0.066533038 -0.496955701 +H 0.903482207 -0.019334209 1.775644606 +H -0.853813407 0.112995199 2.037204937 +H -0.848477803 -0.065796365 -0.616050593 + 6 + t= 0.10000 2 2 +C 0.004524927 0.003099156 0.002629078 +C -0.012626301 -0.011434678 1.336035243 +H 0.892976870 0.070529799 -0.498523418 +H 0.904255449 -0.020767491 1.776975155 +H -0.852402458 0.117011780 2.036969185 +H -0.848368248 -0.067524378 -0.619522674 + 6 + t= 0.20000 2 2 +C 0.004010374 0.002987791 0.002678473 +C -0.012626252 -0.011730405 1.336325070 +H 0.896523705 0.074772640 -0.500260861 +H 0.905322553 -0.022432293 1.778533478 +H -0.850928063 0.121226703 2.036653007 +H -0.848330490 -0.069470074 -0.623066387 + 6 + t= 0.30000 2 2 +C 0.003477079 0.002878985 0.002690520 +C -0.012650184 -0.012028506 1.336658751 +H 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-0.797269138 0.320222693 2.015952343 +H -0.844517876 -0.202478893 -0.729527165 + 6 + t= 3.00000 2 2 +C -0.012974391 0.001364429 -0.009109239 +C -0.016474063 -0.022045317 1.356060260 +H 1.001038513 0.287564525 -0.569006273 +H 0.987793589 -0.162152350 1.884091029 +H -0.794996362 0.330856373 2.015340984 +H -0.843198991 -0.210022258 -0.733194122 diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat new file mode 100644 index 0000000..a8015ba --- /dev/null +++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.dat @@ -0,0 +1,1653 @@ +SHARC_version 3.0 + method 1 + integrator 2 + maxmult 1 + nstates_m 3 + natom 6 + dtstep 4.1341373789560745 + nsteps 30 + nsubsteps 250 + ezero -78.055933670000002 + write_overlap 0 + write_grad 0 + write_nacdr 0 + write_property1d 0 + write_property2d 0 + n_property1d 1 + n_property2d 1 + laser 0 +************************************* End of settings ************************************* +! Atomic numbers + 0.6000000000000E+001 + 0.6000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 +! Elements + C + C + H + H + H + H +! Atomic masses + 0.2187466181995E+005 + 0.2187466181995E+005 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 +********************************* End of header array data ******************************** +! 0 Step + 0 +! 1 Hamiltonian (MCH) in a.u. + 0.5662959500000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8235879300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1080879910000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4082797079000E-002 0.0000000000000E+000 -0.1936059139000E-001 0.0000000000000E+000 -0.8006570372000E-015 0.0000000000000E+000 +-0.1936059139000E-001 0.0000000000000E+000 0.1370874739000E-001 0.0000000000000E+000 -0.1936059139000E-001 0.0000000000000E+000 +-0.8006570372000E-015 0.0000000000000E+000 -0.1936059139000E-001 0.0000000000000E+000 0.2333469770000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1508425648000E-001 0.0000000000000E+000 -0.6869956696000E-001 0.0000000000000E+000 -0.2780909510000E-014 0.0000000000000E+000 +-0.6869956696000E-001 0.0000000000000E+000 0.4071018641000E-001 0.0000000000000E+000 -0.6869956696000E-001 0.0000000000000E+000 +-0.2780909510000E-014 0.0000000000000E+000 -0.6869956696000E-001 0.0000000000000E+000 0.6633611635000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.2690367762000E-001 0.0000000000000E+000 0.1718495943000E+001 0.0000000000000E+000 0.6482380706000E-013 0.0000000000000E+000 + 0.1718495943000E+001 0.0000000000000E+000 0.8612101169000E-005 0.0000000000000E+000 0.1718495943000E+001 0.0000000000000E+000 + 0.6482380706000E-013 0.0000000000000E+000 0.1718495943000E+001 0.0000000000000E+000 -0.2688645342000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.1000000000000E+001 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) +-0.1230000000000E+003 +-0.1230000000000E+003 +-0.1230000000000E+003 +! 7 Ekin (a.u.) + 0.1290366065922E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.0000000000000E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. + 0.9485240000000E-002 0.6071770000000E-002 0.4803950000000E-002 +-0.2390735000000E-001 -0.2105357000000E-001 0.2524278870000E+001 + 0.1681251790000E+001 0.1257292200000E+000 -0.9391101700000E+000 + 0.1707333930000E+001 -0.3653636000000E-001 0.3355482000000E+001 +-0.1613473500000E+001 0.2135299800000E+000 0.3849759390000E+001 +-0.1603390670000E+001 -0.1243371100000E+000 -0.1164166900000E+001 +! 12 Velocities in a.u. +-0.2211200000000E-003 -0.5263000000000E-004 0.4835000000000E-004 + 0.1724000000000E-004 -0.1337800000000E-003 0.1009800000000E-003 + 0.1444760000000E-002 0.1771350000000E-002 -0.6751800000000E-003 + 0.2847900000000E-003 -0.6028500000000E-003 0.5556100000000E-003 + 0.6299400000000E-003 0.1791640000000E-002 -0.8854000000000E-004 + 0.6806000000000E-004 -0.7405500000000E-003 -0.1569910000000E-002 +! 0 Step + 1 +! 1 Hamiltonian (MCH) in a.u. + 0.5655212800000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8224313700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1079341450000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4320006412000E-002 0.0000000000000E+000 -0.1817767045000E-001 0.0000000000000E+000 -0.2291967988000E-015 0.0000000000000E+000 +-0.1817767045000E-001 0.0000000000000E+000 0.1466905106000E-001 0.0000000000000E+000 -0.1817767045000E-001 0.0000000000000E+000 +-0.2291967988000E-015 0.0000000000000E+000 -0.1817767045000E-001 0.0000000000000E+000 0.2501809571000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1604399787000E-001 0.0000000000000E+000 -0.6922700657000E-001 0.0000000000000E+000 -0.7328704484000E-015 0.0000000000000E+000 +-0.6922700657000E-001 0.0000000000000E+000 0.4283700382000E-001 0.0000000000000E+000 -0.6922700657000E-001 0.0000000000000E+000 +-0.7328704484000E-015 0.0000000000000E+000 -0.6922700657000E-001 0.0000000000000E+000 0.6963000977000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.2412202998000E-001 0.0000000000000E+000 0.1710693001000E+001 0.0000000000000E+000 0.1084791395000E-013 0.0000000000000E+000 + 0.1710693001000E+001 0.0000000000000E+000 -0.6384422620000E-003 0.0000000000000E+000 0.1710693001000E+001 0.0000000000000E+000 + 0.1084791395000E-013 0.0000000000000E+000 0.1710693001000E+001 0.0000000000000E+000 -0.2539891450000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9661755615783E+000 0.2578852151809E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1405876059182E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5478125947647E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. + 0.8553243320448E-002 0.5855028382727E-002 0.4920956765776E-002 +-0.2385847921216E-001 -0.2160842801434E-001 0.2524788465012E+001 + 0.1687535644777E+001 0.1331080942994E+000 -0.9420761166687E+000 + 0.1708834177440E+001 -0.3906442435181E-001 0.3357982058544E+001 +-0.1610880538804E+001 0.2209679781951E+000 0.3849336860797E+001 +-0.1603252563536E+001 -0.1274384561500E+000 -0.1170739212207E+001 +! 12 Velocities in a.u. +-0.2294204279382E-003 -0.5220424078297E-004 0.8009227818483E-005 + 0.6531464621974E-005 -0.1346534242178E-003 0.1454759996814E-003 + 0.1590258198238E-002 0.1798866548591E-002 -0.7568578811162E-003 + 0.4396956147143E-003 -0.6208943531274E-003 0.6530326458657E-003 + 0.6238513874069E-003 0.1807280163477E-002 -0.1153095348272E-003 + 0.8127649902963E-007 -0.7603320882904E-003 -0.1608360813480E-002 +! 0 Step + 2 +! 1 Hamiltonian (MCH) in a.u. + 0.5646884800000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8211146100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1077540750000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4503891355000E-002 0.0000000000000E+000 -0.1698686266000E-001 0.0000000000000E+000 0.1499244351000E-015 0.0000000000000E+000 +-0.1698686266000E-001 0.0000000000000E+000 0.1565313452000E-001 0.0000000000000E+000 -0.1698686266000E-001 0.0000000000000E+000 + 0.1499244351000E-015 0.0000000000000E+000 -0.1698686266000E-001 0.0000000000000E+000 0.2680237768000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1699723759000E-001 0.0000000000000E+000 -0.6971857242000E-001 0.0000000000000E+000 0.3977208602000E-015 0.0000000000000E+000 +-0.6971857242000E-001 0.0000000000000E+000 0.4498534197000E-001 0.0000000000000E+000 -0.6971857242000E-001 0.0000000000000E+000 + 0.3977208602000E-015 0.0000000000000E+000 -0.6971857242000E-001 0.0000000000000E+000 0.7297344634000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.2138466669000E-001 0.0000000000000E+000 0.1703026800000E+001 0.0000000000000E+000 -0.1673679766000E-014 0.0000000000000E+000 + 0.1703026800000E+001 0.0000000000000E+000 -0.1351872659000E-002 0.0000000000000E+000 0.1703026800000E+001 0.0000000000000E+000 +-0.1673679766000E-014 0.0000000000000E+000 0.1703026800000E+001 0.0000000000000E+000 -0.2408841201000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.8695274406421E+000 -0.4938846322476E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1537440336389E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.9103701158763E-001 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. + 0.7588328866729E-002 0.5640130993678E-002 0.4870172496202E-002 +-0.2385334605593E-001 -0.2216692150853E-001 0.2525481705536E+001 + 0.1694400481719E+001 0.1406027428766E+000 -0.9453680789138E+000 + 0.1710969454152E+001 -0.4167008510729E-001 0.3360881453342E+001 +-0.1608315325321E+001 0.2284730689561E+000 0.3848805979084E+001 +-0.1603389997984E+001 -0.1306237446132E+000 -0.1177465269116E+001 +! 12 Velocities in a.u. +-0.2370282630220E-003 -0.5173389582825E-004 -0.3280056756248E-004 +-0.3880227106067E-005 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0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4621379174000E-002 0.0000000000000E+000 -0.1578865192000E-001 0.0000000000000E+000 0.1527832475000E-014 0.0000000000000E+000 +-0.1578865192000E-001 0.0000000000000E+000 0.1664960805000E-001 0.0000000000000E+000 -0.1578865192000E-001 0.0000000000000E+000 + 0.1527832475000E-014 0.0000000000000E+000 -0.1578865192000E-001 0.0000000000000E+000 0.2867783692000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1794833249000E-001 0.0000000000000E+000 -0.7018130240000E-001 0.0000000000000E+000 0.6063479099000E-014 0.0000000000000E+000 +-0.7018130240000E-001 0.0000000000000E+000 0.4714197530000E-001 0.0000000000000E+000 -0.7018130240000E-001 0.0000000000000E+000 + 0.6063479099000E-014 0.0000000000000E+000 -0.7018130240000E-001 0.0000000000000E+000 0.7633561811000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1870266786000E-001 0.0000000000000E+000 0.1695546639000E+001 0.0000000000000E+000 -0.1260414231000E-012 0.0000000000000E+000 + 0.1695546639000E+001 0.0000000000000E+000 -0.2128433881000E-002 0.0000000000000E+000 0.1695546639000E+001 0.0000000000000E+000 +-0.1260414231000E-012 0.0000000000000E+000 0.1695546639000E+001 0.0000000000000E+000 -0.2295953563000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.7203191637319E+000 0.6936427771992E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1683100680367E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.8255314849622E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. + 0.6593428516391E-002 0.5427278317721E-002 0.4649752660954E-002 +-0.2389056199600E-001 -0.2272910592285E-001 0.2526357766332E+001 + 0.1701803002361E+001 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0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1073222770000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4667803924000E-002 0.0000000000000E+000 -0.1458563088000E-001 0.0000000000000E+000 -0.1291422988000E-014 0.0000000000000E+000 +-0.1458563088000E-001 0.0000000000000E+000 0.1765354971000E-001 0.0000000000000E+000 -0.1458563088000E-001 0.0000000000000E+000 +-0.1291422988000E-014 0.0000000000000E+000 -0.1458563088000E-001 0.0000000000000E+000 0.3063929549000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1889637122000E-001 0.0000000000000E+000 -0.7061171087000E-001 0.0000000000000E+000 -0.5401823989000E-014 0.0000000000000E+000 +-0.7061171087000E-001 0.0000000000000E+000 0.4930660673000E-001 0.0000000000000E+000 -0.7061171087000E-001 0.0000000000000E+000 +-0.5401823989000E-014 0.0000000000000E+000 -0.7061171087000E-001 0.0000000000000E+000 0.7971684225000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1608834827000E-001 0.0000000000000E+000 0.1688284674000E+001 0.0000000000000E+000 0.1106540888000E-012 0.0000000000000E+000 + 0.1688284674000E+001 0.0000000000000E+000 -0.2962698381000E-002 0.0000000000000E+000 0.1688284674000E+001 0.0000000000000E+000 + 0.1106540888000E-012 0.0000000000000E+000 0.1688284674000E+001 0.0000000000000E+000 -0.2201374503000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.5316590118440E+000 -0.8469584966957E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.1840836026986E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7386068100069E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. + 0.5571573176010E-002 0.5216697185505E-002 0.4258064700339E-002 +-0.2396842594252E-001 -0.2329504952361E-001 0.2527415608336E+001 + 0.1709698130275E+001 0.1559527830987E+000 -0.9528319798874E+000 + 0.1717084248483E+001 -0.4713796304729E-001 0.3367842298077E+001 +-0.1603290460514E+001 0.2437046031434E+000 0.3847440688803E+001 +-0.1604444022182E+001 -0.1372629455244E+000 -0.1191335088306E+001 +! 12 Velocities in a.u. +-0.2500601243839E-003 -0.5063188743711E-004 -0.1156277970857E-003 +-0.2350950524153E-004 -0.1373596234769E-003 0.2777133512682E-003 + 0.1963704259888E-002 0.1886347752587E-002 -0.9665241356736E-003 + 0.8828348614525E-003 -0.6836288253293E-003 0.9325018728924E-003 + 0.5975375993731E-003 0.1861466481070E-002 -0.1878905047377E-003 +-0.1867442133582E-003 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0.1062821292000E-014 0.0000000000000E+000 +-0.1338060312000E-001 0.0000000000000E+000 0.1865885278000E-001 0.0000000000000E+000 -0.1338060312000E-001 0.0000000000000E+000 + 0.1062821292000E-014 0.0000000000000E+000 -0.1338060312000E-001 0.0000000000000E+000 0.3267760131000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.1983579768000E-001 0.0000000000000E+000 -0.7101353046000E-001 0.0000000000000E+000 0.4954596484000E-014 0.0000000000000E+000 +-0.7101353046000E-001 0.0000000000000E+000 0.5147876629000E-001 0.0000000000000E+000 -0.7101353046000E-001 0.0000000000000E+000 + 0.4954596484000E-014 0.0000000000000E+000 -0.7101353046000E-001 0.0000000000000E+000 0.8312173490000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1354269129000E-001 0.0000000000000E+000 0.1681249864000E+001 0.0000000000000E+000 -0.1054757858000E-012 0.0000000000000E+000 + 0.1681249864000E+001 0.0000000000000E+000 -0.3841477081000E-002 0.0000000000000E+000 0.1681249864000E+001 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0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2169691038000E-001 0.0000000000000E+000 -0.7173448687000E-001 0.0000000000000E+000 0.7175443925000E-014 0.0000000000000E+000 +-0.7173448687000E-001 0.0000000000000E+000 0.5583679301000E-001 0.0000000000000E+000 -0.7173448687000E-001 0.0000000000000E+000 + 0.7175443925000E-014 0.0000000000000E+000 -0.7173448687000E-001 0.0000000000000E+000 0.8997667564000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.8680418021000E-002 0.0000000000000E+000 0.1667979867000E+001 0.0000000000000E+000 -0.1585166760000E-012 0.0000000000000E+000 + 0.1667979867000E+001 0.0000000000000E+000 -0.5707903985000E-002 0.0000000000000E+000 0.1667979867000E+001 0.0000000000000E+000 +-0.1585166760000E-012 0.0000000000000E+000 0.1667979867000E+001 0.0000000000000E+000 -0.2009622599000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.1283817944418E+000 0.9917248181103E+000 + 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0.5576643723071E-003 0.1927009354426E-002 -0.2461368717510E-003 +-0.3449782751651E-003 -0.8994804532589E-003 -0.1782691433412E-002 +! 0 Step + 8 +! 1 Hamiltonian (MCH) in a.u. + 0.5596293000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8109589900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1062288680000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.4072158978000E-002 0.0000000000000E+000 -0.9761579624000E-002 0.0000000000000E+000 0.2098441086000E-014 0.0000000000000E+000 +-0.9761579624000E-002 0.0000000000000E+000 0.2160789033000E-001 0.0000000000000E+000 -0.9761579624000E-002 0.0000000000000E+000 + 0.2098441086000E-014 0.0000000000000E+000 -0.9761579624000E-002 0.0000000000000E+000 0.3914362169000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2261908310000E-001 0.0000000000000E+000 -0.7205772253000E-001 0.0000000000000E+000 0.1111961569000E-013 0.0000000000000E+000 +-0.7205772253000E-001 0.0000000000000E+000 0.5801905909000E-001 0.0000000000000E+000 -0.7205772253000E-001 0.0000000000000E+000 + 0.1111961569000E-013 0.0000000000000E+000 -0.7205772253000E-001 0.0000000000000E+000 0.9341903508000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.6364863144000E-002 0.0000000000000E+000 0.1661788056000E+001 0.0000000000000E+000 -0.2193025541000E-012 0.0000000000000E+000 + 0.1661788056000E+001 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+-0.1609304110925E+001 -0.1517238334104E+000 -0.1220426276611E+001 +! 12 Velocities in a.u. +-0.2670641610785E-003 -0.4762282202047E-004 -0.2844439341114E-003 +-0.5613814594320E-004 -0.1412803823102E-003 0.4491680135368E-003 + 0.2303191634401E-002 0.2009426361441E-002 -0.1159372375496E-002 + 0.1394890587375E-002 -0.7859255117119E-003 0.1261779395803E-002 + 0.5411050739784E-003 0.1951427452269E-002 -0.2618450486779E-003 +-0.3908869826836E-003 -0.9256521442253E-003 -0.1801876643703E-002 +! 0 Step + 9 +! 1 Hamiltonian (MCH) in a.u. + 0.5589562500000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8090734500000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1059190650000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3715773588000E-002 0.0000000000000E+000 -0.8557491102000E-002 0.0000000000000E+000 0.1844655373000E-015 0.0000000000000E+000 +-0.8557491102000E-002 0.0000000000000E+000 0.2254418490000E-001 0.0000000000000E+000 -0.8557491102000E-002 0.0000000000000E+000 + 0.1844655373000E-015 0.0000000000000E+000 -0.8557491102000E-002 0.0000000000000E+000 0.4137259621000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2353640894000E-001 0.0000000000000E+000 -0.7236022152000E-001 0.0000000000000E+000 0.8985556365000E-015 0.0000000000000E+000 +-0.7236022152000E-001 0.0000000000000E+000 0.6020146871000E-001 0.0000000000000E+000 -0.7236022152000E-001 0.0000000000000E+000 + 0.8985556365000E-015 0.0000000000000E+000 -0.7236022152000E-001 0.0000000000000E+000 0.9686652849000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.4123526448000E-002 0.0000000000000E+000 0.1655918302000E+001 0.0000000000000E+000 -0.1613793092000E-013 0.0000000000000E+000 + 0.1655918302000E+001 0.0000000000000E+000 -0.7663482006000E-002 0.0000000000000E+000 0.1655918302000E+001 0.0000000000000E+000 +-0.1613793092000E-013 0.0000000000000E+000 0.1655918302000E+001 0.0000000000000E+000 -0.1945049046000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.5232859226137E+000 0.8521571704764E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.2740717498605E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3422720772740E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. + 0.1672849680853E-003 0.4207462453703E-002 -0.3091724786751E-003 +-0.2488882118052E-001 -0.2618445455118E-001 0.2535380035731E+001 + 0.1754914216473E+001 0.1965298436771E+000 -0.9754311358460E+000 + 0.1742086331542E+001 -0.6256476588962E-001 0.3391445935879E+001 +-0.1591634659143E+001 0.2833180836517E+000 0.3842564070356E+001 +-0.1611011363927E+001 -0.1556054612059E+000 -0.1227912161254E+001 +! 12 Velocities in a.u. +-0.2694346803356E-003 -0.4667623721218E-004 -0.3269157106728E-003 +-0.6259841384238E-004 -0.1423385668330E-003 0.4908140808155E-003 + 0.2359173604743E-002 0.2040435578179E-002 -0.1192166212801E-002 + 0.1504685607497E-002 -0.8144348547423E-003 0.1334411094531E-002 + 0.5228516280221E-003 0.1977127990091E-002 -0.2755492063678E-003 +-0.4332638540195E-003 -0.9525237570311E-003 -0.1818178768114E-002 +! 0 Step + 10 +! 1 Hamiltonian (MCH) in a.u. + 0.5583765400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8071798000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1055983060000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3276249956000E-002 0.0000000000000E+000 0.7356012878000E-002 0.0000000000000E+000 -0.8836925058000E-015 0.0000000000000E+000 + 0.7356012878000E-002 0.0000000000000E+000 0.2344544691000E-001 0.0000000000000E+000 0.7356012878000E-002 0.0000000000000E+000 +-0.8836925058000E-015 0.0000000000000E+000 0.7356012878000E-002 0.0000000000000E+000 0.4361464386000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2444957603000E-001 0.0000000000000E+000 0.7264532815000E-001 0.0000000000000E+000 -0.5471954874000E-014 0.0000000000000E+000 + 0.7264532815000E-001 0.0000000000000E+000 0.6238252100000E-001 0.0000000000000E+000 0.7264532815000E-001 0.0000000000000E+000 +-0.5471954874000E-014 0.0000000000000E+000 0.7264532815000E-001 0.0000000000000E+000 0.1003154660000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1952292111000E-002 0.0000000000000E+000 -0.1650388331000E+001 0.0000000000000E+000 0.1072854485000E-012 0.0000000000000E+000 +-0.1650388331000E+001 0.0000000000000E+000 -0.8654249516000E-002 0.0000000000000E+000 -0.1650388331000E+001 0.0000000000000E+000 + 0.1072854485000E-012 0.0000000000000E+000 -0.1650388331000E+001 0.0000000000000E+000 -0.1926079114000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.6816391899772E+000 -0.7316884683301E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.2929992858297E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6031490890561E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.9507330754991E-003 0.4016538958040E-002 -0.1748479141545E-002 +-0.2516019620279E-001 -0.2677512659741E-001 0.2537494629437E+001 + 0.1764771237676E+001 0.2050292763008E+000 -0.9804212757631E+000 + 0.1748525563580E+001 -0.6599178173081E-001 0.3397108349967E+001 +-0.1589512614218E+001 0.2915462487979E+000 0.3841398696488E+001 +-0.1612886455513E+001 -0.1595995615470E+000 -0.1235459478224E+001 +! 12 Velocities in a.u. +-0.2710766564811E-003 -0.4564538217961E-004 -0.3693507057792E-003 +-0.6829835953076E-004 -0.1434346941971E-003 0.5318689625161E-003 + 0.2403783178066E-002 0.2071278971123E-002 -0.1219014610550E-002 + 0.1606264983924E-002 -0.8439665019542E-003 0.1402741139261E-002 + 0.5028835512839E-003 0.2004100822016E-002 -0.2871771847680E-003 +-0.4720657187604E-003 -0.9800311481998E-003 -0.1831599662388E-002 +! 0 Step + 11 +! 1 Hamiltonian (MCH) in a.u. + 0.5579032300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8052927300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1052682230000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.2755649658000E-002 0.0000000000000E+000 0.6157593548000E-002 0.0000000000000E+000 -0.3112756199000E-015 0.0000000000000E+000 + 0.6157593548000E-002 0.0000000000000E+000 0.2430536428000E-001 0.0000000000000E+000 -0.6157593548000E-002 0.0000000000000E+000 +-0.3112756199000E-015 0.0000000000000E+000 -0.6157593548000E-002 0.0000000000000E+000 0.4585507891000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2535953951000E-001 0.0000000000000E+000 0.7291638786000E-001 0.0000000000000E+000 0.1460222682000E-014 0.0000000000000E+000 + 0.7291638786000E-001 0.0000000000000E+000 0.6456116914000E-001 0.0000000000000E+000 -0.7291638786000E-001 0.0000000000000E+000 + 0.1460222682000E-014 0.0000000000000E+000 -0.7291638786000E-001 0.0000000000000E+000 0.1037627988000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1542780012000E-003 0.0000000000000E+000 -0.1645213710000E+001 0.0000000000000E+000 -0.5363359162000E-013 0.0000000000000E+000 +-0.1645213710000E+001 0.0000000000000E+000 -0.9643502424000E-002 0.0000000000000E+000 0.1645213710000E+001 0.0000000000000E+000 +-0.5363359162000E-013 0.0000000000000E+000 0.1645213710000E+001 0.0000000000000E+000 -0.1913272685000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.8084323448225E+000 0.5885891129173E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3118621298576E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.1908114336833E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.2074051308157E-002 0.3830053892412E-002 -0.3363065596086E-002 +-0.2545353078264E-001 -0.2737041201262E-001 0.2539777674448E+001 + 0.1774789356248E+001 0.2136557473106E+000 -0.9855102835800E+000 + 0.1755367371763E+001 -0.6954291281425E-001 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0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.2157181858000E-002 0.0000000000000E+000 0.4962639613000E-002 0.0000000000000E+000 -0.1476157205000E-015 0.0000000000000E+000 + 0.4962639613000E-002 0.0000000000000E+000 0.2511829164000E-001 0.0000000000000E+000 -0.4962639613000E-002 0.0000000000000E+000 +-0.1476157205000E-015 0.0000000000000E+000 -0.4962639613000E-002 0.0000000000000E+000 0.4807940142000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2626727455000E-001 0.0000000000000E+000 0.7317754316000E-001 0.0000000000000E+000 0.1802841589000E-014 0.0000000000000E+000 + 0.7317754316000E-001 0.0000000000000E+000 0.6673634797000E-001 0.0000000000000E+000 -0.7317754316000E-001 0.0000000000000E+000 + 0.1802841589000E-014 0.0000000000000E+000 -0.7317754316000E-001 0.0000000000000E+000 0.1072054214000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2202308517000E-002 0.0000000000000E+000 -0.1640408702000E+001 0.0000000000000E+000 -0.5232998014000E-013 0.0000000000000E+000 +-0.1640408702000E+001 0.0000000000000E+000 -0.1062425838000E-001 0.0000000000000E+000 0.1640408702000E+001 0.0000000000000E+000 +-0.5232998014000E-013 0.0000000000000E+000 0.1640408702000E+001 0.0000000000000E+000 -0.1904620824000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9023565550015E+000 -0.4309903103850E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3305302197348E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3807366575450E-001 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.3199779547181E-002 0.3648368365714E-002 -0.5152320495860E-002 +-0.2576551161678E-001 -0.2797048735953E-001 0.2542226411340E+001 + 0.1784922878758E+001 0.2224078156625E+000 -0.9906746743949E+000 + 0.1762575785633E+001 -0.7322185408004E-001 0.3409234770820E+001 +-0.1585533989597E+001 0.3083501142860E+000 0.3838945748717E+001 +-0.1617080662528E+001 -0.1679348793279E+000 -0.1250690892326E+001 +! 12 Velocities in a.u. +-0.2722543050292E-003 -0.4332283383142E-004 -0.4538142828379E-003 +-0.7730988233981E-004 -0.1457534035122E-003 0.6120022143056E-003 + 0.2459751814749E-002 0.2131982993639E-002 -0.1255588175899E-002 + 0.1783506153728E-002 -0.9057530867213E-003 0.1525935980671E-002 + 0.4577785000094E-003 0.2061795453708E-002 -0.3039815549420E-003 +-0.5388497523213E-003 -0.1036688928345E-002 -0.1849856125578E-002 +! 0 Step + 13 +! 1 Hamiltonian (MCH) in a.u. + 0.5573180700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.8015890400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1045860010000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.1486539662000E-002 0.0000000000000E+000 0.3772015057000E-002 0.0000000000000E+000 0.2529974427000E-015 0.0000000000000E+000 + 0.3772015057000E-002 0.0000000000000E+000 0.2588016640000E-001 0.0000000000000E+000 -0.3772015057000E-002 0.0000000000000E+000 + 0.2529974427000E-015 0.0000000000000E+000 -0.3772015057000E-002 0.0000000000000E+000 0.5027379314000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2717260653000E-001 0.0000000000000E+000 0.7343543141000E-001 0.0000000000000E+000 -0.2327171101000E-014 0.0000000000000E+000 + 0.7343543141000E-001 0.0000000000000E+000 0.6890991507000E-001 0.0000000000000E+000 -0.7343543141000E-001 0.0000000000000E+000 +-0.2327171101000E-014 0.0000000000000E+000 -0.7343543141000E-001 0.0000000000000E+000 0.1106472236000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.4202764306000E-002 0.0000000000000E+000 -0.1635976146000E+001 0.0000000000000E+000 0.6708680185000E-013 0.0000000000000E+000 +-0.1635976146000E+001 0.0000000000000E+000 -0.1158636857000E-001 0.0000000000000E+000 0.1635976146000E+001 0.0000000000000E+000 + 0.6708680185000E-013 0.0000000000000E+000 0.1635976146000E+001 0.0000000000000E+000 -0.1896997283000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9638980364039E+000 0.2662716196231E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3488903166860E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5160461890483E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.4325124706162E-002 0.3471848799002E-002 -0.7115326775655E-002 +-0.2609275013132E-001 -0.2857554119976E-001 0.2544837876908E+001 + 0.1795127260088E+001 0.2312835684812E+000 -0.9958918316011E+000 + 0.1770113890675E+001 -0.7703192819809E-001 0.3415661042984E+001 +-0.1583691641354E+001 0.3169360311965E+000 0.3837676207471E+001 +-0.1619369890799E+001 -0.1722802569086E+000 -0.1258351449218E+001 +! 12 Velocities in a.u. +-0.2718366711619E-003 -0.4202852420055E-004 -0.4956952610187E-003 +-0.8058495864452E-004 -0.1469817671619E-003 0.6509821562530E-003 + 0.2471662606801E-002 0.2161615544309E-002 -0.1265731172685E-002 + 0.1858709907214E-002 -0.9378285787761E-003 0.1580609248637E-002 + 0.4326590750061E-003 0.2092469893867E-002 -0.3090807924366E-003 +-0.5668217941898E-003 -0.1065705634631E-002 -0.1854745016696E-002 +! 0 Step + 14 +! 1 Hamiltonian (MCH) in a.u. + 0.5572225100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7997930400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1042363560000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.7463665438000E-003 0.0000000000000E+000 0.2585704331000E-002 0.0000000000000E+000 0.7549139487000E-015 0.0000000000000E+000 + 0.2585704331000E-002 0.0000000000000E+000 0.2658553513000E-001 0.0000000000000E+000 -0.2585704331000E-002 0.0000000000000E+000 + 0.7549139487000E-015 0.0000000000000E+000 -0.2585704331000E-002 0.0000000000000E+000 0.5242470371000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2807969389000E-001 0.0000000000000E+000 0.7369036030000E-001 0.0000000000000E+000 -0.3161004975000E-014 0.0000000000000E+000 + 0.7369036030000E-001 0.0000000000000E+000 0.7107673877000E-001 0.0000000000000E+000 -0.7369036030000E-001 0.0000000000000E+000 +-0.3161004975000E-014 0.0000000000000E+000 -0.7369036030000E-001 0.0000000000000E+000 0.1140737837000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.6154800052000E-002 0.0000000000000E+000 -0.1631947446000E+001 0.0000000000000E+000 0.1036364883000E-012 0.0000000000000E+000 +-0.1631947446000E+001 0.0000000000000E+000 -0.1253207330000E-001 0.0000000000000E+000 0.1631947446000E+001 0.0000000000000E+000 + 0.1036364883000E-012 0.0000000000000E+000 0.1631947446000E+001 0.0000000000000E+000 -0.1890934655000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9949074962715E+000 -0.1007922311627E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3668460841602E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7402347779486E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.5447399833623E-002 0.3300864979954E-002 -0.9250865110158E-002 +-0.2643181019621E-001 -0.2918577299483E-001 0.2547608910670E+001 + 0.1805359264300E+001 0.2402806469038E+000 -0.1001140087500E+001 + 0.1777944109841E+001 -0.8097607844518E-001 0.3422303682373E+001 +-0.1581956645488E+001 0.3256512302911E+000 0.3836390183803E+001 +-0.1621767300861E+001 -0.1767464263261E+000 -0.1266026433730E+001 +! 12 Velocities in a.u. +-0.2707827691700E-003 -0.4064463347482E-004 -0.5372453495779E-003 +-0.8302633208293E-004 -0.1482595183060E-003 0.6891745152590E-003 + 0.2473288994869E-002 0.2190626733669E-002 -0.1270754986744E-002 + 0.1924776485641E-002 -0.9705693428691E-003 0.1630595320650E-002 + 0.4058611328905E-003 0.2124321901552E-002 -0.3119502189889E-003 +-0.5911964332221E-003 -0.1095091853440E-002 -0.1856857936283E-002 +! 0 Step + 15 +! 1 Hamiltonian (MCH) in a.u. + 0.5572658300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7980455200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1038825210000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5583177403000E-004 0.0000000000000E+000 0.1404153241000E-002 0.0000000000000E+000 -0.2445944442000E-015 0.0000000000000E+000 + 0.1404153241000E-002 0.0000000000000E+000 0.2723215072000E-001 0.0000000000000E+000 -0.1404153241000E-002 0.0000000000000E+000 +-0.2445944442000E-015 0.0000000000000E+000 -0.1404153241000E-002 0.0000000000000E+000 0.5452013320000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2898830219000E-001 0.0000000000000E+000 0.7394940405000E-001 0.0000000000000E+000 -0.2281088148000E-014 0.0000000000000E+000 + 0.7394940405000E-001 0.0000000000000E+000 0.7323900853000E-001 0.0000000000000E+000 -0.7394940405000E-001 0.0000000000000E+000 +-0.2281088148000E-014 0.0000000000000E+000 -0.7394940405000E-001 0.0000000000000E+000 0.1174897149000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.8069041482000E-002 0.0000000000000E+000 -0.1628322346000E+001 0.0000000000000E+000 0.4277496920000E-013 0.0000000000000E+000 +-0.1628322346000E+001 0.0000000000000E+000 -0.1345277972000E-001 0.0000000000000E+000 0.1628322346000E+001 0.0000000000000E+000 + 0.4277496920000E-013 0.0000000000000E+000 0.1628322346000E+001 0.0000000000000E+000 -0.1883651797000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9981842361534E+000 -0.6023479637968E-001 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.3843178181516E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3418894340166E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.6564031041368E-002 0.3135787801998E-002 -0.1155741893838E-001 +-0.2677923465713E-001 -0.2980139163259E-001 0.2550536161157E+001 + 0.1815577093054E+001 0.2493962722072E+000 -0.1006398782981E+001 + 0.1786028471506E+001 -0.8505686219654E-001 0.3429143253114E+001 +-0.1580335869993E+001 0.3345005083528E+000 0.3835096917349E+001 +-0.1624258065345E+001 -0.1813347772380E+000 -0.1273704460822E+001 +! 12 Velocities in a.u. +-0.2691204792875E-003 -0.3917106690295E-004 -0.5783935731525E-003 +-0.8463195870716E-004 -0.1495887493805E-003 0.7265342112651E-003 + 0.2464991083271E-002 0.2218918239099E-002 -0.1270909100647E-002 + 0.1981640343755E-002 -0.1003882052648E-002 0.1675880619098E-002 + 0.3774256907442E-003 0.2157314319402E-002 -0.3125870004735E-003 +-0.6120016173166E-003 -0.1124781645029E-002 -0.1856242989273E-002 +! 0 Step + 16 +! 1 Hamiltonian (MCH) in a.u. + 0.5574513400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7963528900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1035254430000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.9130619975000E-003 0.0000000000000E+000 0.2275212644000E-003 0.0000000000000E+000 -0.6187414078000E-015 0.0000000000000E+000 + 0.2275212644000E-003 0.0000000000000E+000 0.2781809841000E-001 0.0000000000000E+000 -0.2275212644000E-003 0.0000000000000E+000 +-0.6187414078000E-015 0.0000000000000E+000 -0.2275212644000E-003 0.0000000000000E+000 0.5654925882000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2989980370000E-001 0.0000000000000E+000 0.7421733769000E-001 0.0000000000000E+000 0.1722522116000E-014 0.0000000000000E+000 + 0.7421733769000E-001 0.0000000000000E+000 0.7539701238000E-001 0.0000000000000E+000 -0.7421733769000E-001 0.0000000000000E+000 + 0.1722522116000E-014 0.0000000000000E+000 -0.7421733769000E-001 0.0000000000000E+000 0.1208942211000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.9952037262000E-002 0.0000000000000E+000 -0.1625108866000E+001 0.0000000000000E+000 -0.5947215900000E-013 0.0000000000000E+000 +-0.1625108866000E+001 0.0000000000000E+000 -0.1434469175000E-001 0.0000000000000E+000 0.1625108866000E+001 0.0000000000000E+000 +-0.5947215900000E-013 0.0000000000000E+000 0.1625108866000E+001 0.0000000000000E+000 -0.1873734624000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.9771051494487E+000 0.2127569667973E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4012419205343E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.4748636025036E-001 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.7672561899354E-002 0.2976987836240E-002 -0.1403318209119E-001 +-0.2713157048410E-001 -0.3042261387540E-001 0.2553616095150E+001 + 0.1825740487852E+001 0.2586272725700E+000 -0.1011648313137E+001 + 0.1794328856675E+001 -0.8927645108101E-001 0.3436160323793E+001 +-0.1578835986176E+001 0.3434884978231E+000 0.3833805628597E+001 +-0.1626827498385E+001 -0.1860464300098E+000 -0.1281374360783E+001 +! 12 Velocities in a.u. +-0.2668785485114E-003 -0.3760806759649E-004 -0.6190709984291E-003 +-0.8540575553601E-004 -0.1509711364161E-003 0.7630184719571E-003 + 0.2447150547045E-002 0.2246398181819E-002 -0.1266452153757E-002 + 0.2029293964431E-002 -0.1037673726788E-002 0.1716480259446E-002 + 0.3474073916871E-003 0.2191404650157E-002 -0.3110033643836E-003 +-0.6292772226559E-003 -0.1154710763792E-002 -0.1852955918695E-002 +! 0 Step + 17 +! 1 Hamiltonian (MCH) in a.u. + 0.5577805400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7947198900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1031659230000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1817693739000E-002 0.0000000000000E+000 -0.9436238571000E-003 0.0000000000000E+000 0.1864302611000E-014 0.0000000000000E+000 +-0.9436238571000E-003 0.0000000000000E+000 0.2834244377000E-001 0.0000000000000E+000 0.9436238571000E-003 0.0000000000000E+000 + 0.1864302611000E-014 0.0000000000000E+000 0.9436238571000E-003 0.0000000000000E+000 0.5850258127000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3081552609000E-001 0.0000000000000E+000 0.7449863217000E-001 0.0000000000000E+000 -0.6736553382000E-014 0.0000000000000E+000 + 0.7449863217000E-001 0.0000000000000E+000 0.7755120421000E-001 0.0000000000000E+000 -0.7449863217000E-001 0.0000000000000E+000 +-0.6736553382000E-014 0.0000000000000E+000 -0.7449863217000E-001 0.0000000000000E+000 0.1242868823000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1180976175000E-001 0.0000000000000E+000 -0.1622314493000E+001 0.0000000000000E+000 0.2051922892000E-012 0.0000000000000E+000 +-0.1622314493000E+001 0.0000000000000E+000 -0.1520473242000E-001 0.0000000000000E+000 0.1622314493000E+001 0.0000000000000E+000 + 0.2051922892000E-012 0.0000000000000E+000 0.1622314493000E+001 0.0000000000000E+000 -0.1859970310000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.9353156299574E+000 -0.3538144603566E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4175700334036E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3776361381952E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.8770656207453E-002 0.2824833965996E-002 -0.1667606804804E-001 +-0.2748539290980E-001 -0.3104966246899E-001 0.2556845007528E+001 + 0.1835810806150E+001 0.2679701095902E+000 -0.1016870157356E+001 + 0.1802807231568E+001 -0.9363663367869E-001 0.3443335583516E+001 +-0.1577463410226E+001 0.3526196441061E+000 0.3832525456082E+001 +-0.1629461102321E+001 -0.1908822430989E+000 -0.1289025209472E+001 +! 12 Velocities in a.u. +-0.2640862360246E-003 -0.3595618373617E-004 -0.6592110794044E-003 +-0.8535719223554E-004 -0.1524078770809E-003 0.7985870150383E-003 + 0.2420164998089E-002 0.2272981035983E-002 -0.1257648597924E-002 + 0.2067782892178E-002 -0.1071852344335E-002 0.1752435760523E-002 + 0.3158747604546E-003 0.2226544905937E-002 -0.3072264805499E-003 +-0.6430737926027E-003 -0.1184816929442E-002 -0.1847059339118E-002 +! 0 Step + 18 +! 1 Hamiltonian (MCH) in a.u. + 0.5582533900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7931497200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1028046040000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.2762554344000E-002 0.0000000000000E+000 -0.2108626513000E-002 0.0000000000000E+000 0.5494339896000E-015 0.0000000000000E+000 +-0.2108626513000E-002 0.0000000000000E+000 0.2880459755000E-001 0.0000000000000E+000 0.2108626513000E-002 0.0000000000000E+000 + 0.5494339896000E-015 0.0000000000000E+000 0.2108626513000E-002 0.0000000000000E+000 0.6037174945000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3173712413000E-001 0.0000000000000E+000 0.7479741195000E-001 0.0000000000000E+000 -0.1327283941000E-014 0.0000000000000E+000 + 0.7479741195000E-001 0.0000000000000E+000 0.7969887309000E-001 0.0000000000000E+000 -0.7479741195000E-001 0.0000000000000E+000 +-0.1327283941000E-014 0.0000000000000E+000 -0.7479741195000E-001 0.0000000000000E+000 0.1276606221000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1364178540000E-001 0.0000000000000E+000 -0.1619953741000E+001 0.0000000000000E+000 0.4485741796000E-013 0.0000000000000E+000 +-0.1619953741000E+001 0.0000000000000E+000 -0.1603459265000E-001 0.0000000000000E+000 0.1619953741000E+001 0.0000000000000E+000 + 0.4485741796000E-013 0.0000000000000E+000 0.1619953741000E+001 0.0000000000000E+000 -0.1842739991000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.8764890443238E+000 0.4814218058838E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4332679783494E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3156642369215E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.9856099458588E-002 0.2679692229864E-002 -0.1948372041917E-001 +-0.2783732720206E-001 -0.3168276407837E-001 0.2560219032008E+001 + 0.1845751077016E+001 0.2774209042951E+000 -0.1022046897293E+001 + 0.1811425853767E+001 -0.9813882076388E-001 0.3450649944156E+001 +-0.1576224246868E+001 0.3618981828662E+000 0.3831265395643E+001 +-0.1632144609192E+001 -0.1958428219203E+000 -0.1296646354893E+001 +! 12 Velocities in a.u. +-0.2607729858858E-003 -0.3421623345926E-004 -0.6987499853902E-003 +-0.8450081303627E-004 -0.1538996594971E-003 0.8332022822019E-003 + 0.2384442879714E-002 0.2298587542525E-002 -0.1244765608612E-002 + 0.2097200361355E-002 -0.1106327331182E-002 0.1783812455808E-002 + 0.2829101875444E-003 0.2262681580810E-002 -0.3012983188998E-003 +-0.6534516342924E-003 -0.1215040016317E-002 -0.1838622259399E-002 +! 0 Step + 19 +! 1 Hamiltonian (MCH) in a.u. + 0.5588681900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7916450400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1024421890000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3736892796000E-002 0.0000000000000E+000 -0.3267513519000E-002 0.0000000000000E+000 0.4233460634000E-015 0.0000000000000E+000 +-0.3267513519000E-002 0.0000000000000E+000 0.2920797854000E-001 0.0000000000000E+000 0.3267513519000E-002 0.0000000000000E+000 + 0.4233460634000E-015 0.0000000000000E+000 0.3267513519000E-002 0.0000000000000E+000 0.6215284987000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3266514618000E-001 0.0000000000000E+000 0.7512176894000E-001 0.0000000000000E+000 0.2207229285000E-014 0.0000000000000E+000 + 0.7512176894000E-001 0.0000000000000E+000 0.8184820561000E-001 0.0000000000000E+000 -0.7512176894000E-001 0.0000000000000E+000 + 0.2207229285000E-014 0.0000000000000E+000 -0.7512176894000E-001 0.0000000000000E+000 0.1310312650000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1546338296000E-001 0.0000000000000E+000 -0.1618011328000E+001 0.0000000000000E+000 -0.3183737056000E-013 0.0000000000000E+000 +-0.1618011328000E+001 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+-0.1634864019974E+001 -0.2009285277957E+000 -0.1304227443488E+001 +! 12 Velocities in a.u. +-0.2569680354697E-003 -0.3238916569583E-004 -0.7376268621151E-003 +-0.8285594244967E-004 -0.1554465879978E-003 0.8668297279296E-003 + 0.2340398872667E-002 0.2323144433076E-002 -0.1228070919506E-002 + 0.2117682732914E-002 -0.1141010683402E-002 0.1810696633041E-002 + 0.2486102580747E-003 0.2299755487114E-002 -0.2932757812045E-003 +-0.6604801564478E-003 -0.1245323031268E-002 -0.1827719585811E-002 +! 0 Step + 20 +! 1 Hamiltonian (MCH) in a.u. + 0.5596220300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7902065300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1020791040000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.4733069231000E-002 0.0000000000000E+000 -0.4419788759000E-002 0.0000000000000E+000 -0.6693994439000E-015 0.0000000000000E+000 +-0.4419788759000E-002 0.0000000000000E+000 0.2955425313000E-001 0.0000000000000E+000 0.4419788759000E-002 0.0000000000000E+000 +-0.6693994439000E-015 0.0000000000000E+000 0.4419788759000E-002 0.0000000000000E+000 0.6384157550000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3360163933000E-001 0.0000000000000E+000 0.7547542707000E-001 0.0000000000000E+000 0.3532518168000E-014 0.0000000000000E+000 + 0.7547542707000E-001 0.0000000000000E+000 0.8399735849000E-001 0.0000000000000E+000 -0.7547542707000E-001 0.0000000000000E+000 + 0.3532518168000E-014 0.0000000000000E+000 -0.7547542707000E-001 0.0000000000000E+000 0.1343930777000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1727272013000E-001 0.0000000000000E+000 -0.1616499054000E+001 0.0000000000000E+000 -0.8895502125000E-013 0.0000000000000E+000 +-0.1616499054000E+001 0.0000000000000E+000 -0.1758095918000E-001 0.0000000000000E+000 0.1616499054000E+001 0.0000000000000E+000 +-0.8895502125000E-013 0.0000000000000E+000 0.1616499054000E+001 0.0000000000000E+000 -0.1788919822000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.7215610158103E+000 0.6923508506984E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4627005410206E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6112165886381E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.1198078177985E-001 0.2411889708711E-002 -0.2558262198395E-001 +-0.2852240289956E-001 -0.3296803917812E-001 0.2567386218367E+001 + 0.1865102137938E+001 0.2966293007700E+000 -0.1032200925078E+001 + 0.1828935436453E+001 -0.1075730105960E+000 0.3465621281422E+001 +-0.1574168668946E+001 0.3809131931097E+000 0.3828840510904E+001 +-0.1637605640598E+001 -0.2061394949052E+000 -0.1311758442608E+001 +! 12 Velocities in a.u. +-0.2527001702533E-003 -0.3047600113104E-004 -0.7757840169749E-003 +-0.8044628241456E-004 -0.1570481243010E-003 0.8994379726319E-003 + 0.2288450135778E-002 0.2346584175234E-002 -0.1207830796815E-002 + 0.2129404471388E-002 -0.1175817550810E-002 0.1833192934789E-002 + 0.2130858460717E-003 0.2337701552115E-002 -0.2832304338991E-003 +-0.6642368977679E-003 -0.1275612475460E-002 -0.1814431432848E-002 +! 0 Step + 21 +! 1 Hamiltonian (MCH) in a.u. + 0.5605107600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7888340300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1017157310000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5741850572000E-002 0.0000000000000E+000 -0.5564576784000E-002 0.0000000000000E+000 -0.1413660561000E-014 0.0000000000000E+000 +-0.5564576784000E-002 0.0000000000000E+000 0.2984684254000E-001 0.0000000000000E+000 0.5564576784000E-002 0.0000000000000E+000 +-0.1413660561000E-014 0.0000000000000E+000 0.5564576784000E-002 0.0000000000000E+000 0.6543553565000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3454723755000E-001 0.0000000000000E+000 0.7586332962000E-001 0.0000000000000E+000 0.2656314884000E-014 0.0000000000000E+000 + 0.7586332962000E-001 0.0000000000000E+000 0.8614805986000E-001 0.0000000000000E+000 -0.7586332962000E-001 0.0000000000000E+000 + 0.2656314884000E-014 0.0000000000000E+000 -0.7586332962000E-001 0.0000000000000E+000 0.1377488822000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1907131445000E-001 0.0000000000000E+000 -0.1615419539000E+001 0.0000000000000E+000 -0.9049592109000E-013 0.0000000000000E+000 +-0.1615419539000E+001 0.0000000000000E+000 -0.1830037651000E-001 0.0000000000000E+000 0.1615419539000E+001 0.0000000000000E+000 +-0.9049592109000E-013 0.0000000000000E+000 0.1615419539000E+001 0.0000000000000E+000 -0.1752943858000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.6316448308713E+000 -0.7752578974983E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4764266992978E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5588171797648E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.1301619334322E-001 0.2289940795700E-002 -0.2886792031948E-001 +-0.2884922081551E-001 -0.3362066418080E-001 0.2571170953212E+001 + 0.1874447569517E+001 0.3063776656503E+000 -0.1037148898307E+001 + 0.1837753961618E+001 -0.1125060346004E+000 0.3473241977886E+001 +-0.1573362378741E+001 0.3906568758408E+000 0.3827692411750E+001 +-0.1640356113149E+001 -0.2114756422274E+000 -0.1319229661104E+001 +! 12 Velocities in a.u. +-0.2479975925369E-003 -0.2847784592766E-004 -0.8131670455722E-003 +-0.7729937967008E-004 -0.1587030680480E-003 0.9309988573424E-003 + 0.2229013067289E-002 0.2368844789687E-002 -0.1184307976333E-002 + 0.2132572971532E-002 -0.1210666298806E-002 0.1851422135272E-002 + 0.1764616544189E-003 0.2376448753505E-002 -0.2712478557096E-003 +-0.6648065598552E-003 -0.1305858103473E-002 -0.1798842759939E-002 +! 0 Step + 22 +! 1 Hamiltonian (MCH) in a.u. + 0.5615292200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7875265100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1013523800000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.6754126869000E-002 0.0000000000000E+000 -0.6701593172000E-002 0.0000000000000E+000 0.2897230515000E-015 0.0000000000000E+000 +-0.6701593172000E-002 0.0000000000000E+000 0.3009035048000E-001 0.0000000000000E+000 0.6701593172000E-002 0.0000000000000E+000 + 0.2897230515000E-015 0.0000000000000E+000 0.6701593172000E-002 0.0000000000000E+000 0.6693482783000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3550329822000E-001 0.0000000000000E+000 0.7628990759000E-001 0.0000000000000E+000 0.4710254843000E-015 0.0000000000000E+000 + 0.7628990759000E-001 0.0000000000000E+000 0.8830244611000E-001 0.0000000000000E+000 -0.7628990759000E-001 0.0000000000000E+000 + 0.4710254843000E-015 0.0000000000000E+000 -0.7628990759000E-001 0.0000000000000E+000 0.1411015940000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2086036646000E-001 0.0000000000000E+000 -0.1614772580000E+001 0.0000000000000E+000 -0.1020890444000E-014 0.0000000000000E+000 +-0.1614772580000E+001 0.0000000000000E+000 -0.1898526059000E-001 0.0000000000000E+000 0.1614772580000E+001 0.0000000000000E+000 +-0.1020890444000E-014 0.0000000000000E+000 0.1614772580000E+001 0.0000000000000E+000 -0.1711015473000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.5369613491465E+000 0.8436068453508E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4895029974519E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.3204119456054E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.1403129401425E-001 0.2176427054068E-002 -0.3230611054082E-001 +-0.2916153540929E-001 -0.3428023974966E-001 0.2575083972719E+001 + 0.1883532230418E+001 0.3162155603500E+000 -0.1041993108824E+001 + 0.1846568135723E+001 -0.1175831321946E+000 0.3480929348329E+001 +-0.1572709635503E+001 0.4005623243518E+000 0.3826597759106E+001 +-0.1643102443895E+001 -0.2169366884995E+000 -0.1326631768794E+001 +! 12 Velocities in a.u. +-0.2428877234807E-003 -0.2639580846705E-004 -0.8497248893963E-003 +-0.7344624473632E-004 -0.1604094984579E-003 0.9614875543067E-003 + 0.2162500622847E-002 0.2389869543776E-002 -0.1157760552306E-002 + 0.2127423881927E-002 -0.1245479181819E-002 0.1865518455241E-002 + 0.1388759480396E-003 0.2415919957368E-002 -0.2574271349984E-003 +-0.6622802758358E-003 -0.1336013467359E-002 -0.1781042930426E-002 +! 0 Step + 23 +! 1 Hamiltonian (MCH) in a.u. + 0.5626714000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7862823600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1009893310000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.7760785964000E-002 0.0000000000000E+000 -0.7830130974000E-002 0.0000000000000E+000 0.5701620080000E-015 0.0000000000000E+000 +-0.7830130974000E-002 0.0000000000000E+000 0.3029037935000E-001 0.0000000000000E+000 0.7830130974000E-002 0.0000000000000E+000 + 0.5701620080000E-015 0.0000000000000E+000 0.7830130974000E-002 0.0000000000000E+000 0.6834154466000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3647073591000E-001 0.0000000000000E+000 0.7676030967000E-001 0.0000000000000E+000 0.6342047580000E-015 0.0000000000000E+000 + 0.7676030967000E-001 0.0000000000000E+000 0.9046277137000E-001 0.0000000000000E+000 -0.7676030967000E-001 0.0000000000000E+000 + 0.6342047580000E-015 0.0000000000000E+000 -0.7676030967000E-001 0.0000000000000E+000 0.1444548068000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2263971108000E-001 0.0000000000000E+000 -0.1614555784000E+001 0.0000000000000E+000 0.3308266833000E-014 0.0000000000000E+000 +-0.1614555784000E+001 0.0000000000000E+000 -0.1963725029000E-001 0.0000000000000E+000 0.1614555784000E+001 0.0000000000000E+000 + 0.3308266833000E-014 0.0000000000000E+000 0.1614555784000E+001 0.0000000000000E+000 -0.1663478950000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.4396984425021E+000 -0.8981454668712E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5019469493150E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.6740237006734E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.1502445577629E-001 0.2071692998837E-002 -0.3589367917365E-001 +-0.2945649454693E-001 -0.3494697398782E-001 0.2579120796487E+001 + 0.1892327718831E+001 0.3261377636738E+000 -0.1046721580657E+001 + 0.1855344086801E+001 -0.1228039986809E+000 0.3488666597040E+001 +-0.1572214114245E+001 0.4106323658414E+000 0.3825563933468E+001 +-0.1645832028436E+001 -0.2225221686558E+000 -0.1333955813409E+001 +! 12 Velocities in a.u. +-0.2373970576689E-003 -0.2423094611158E-004 -0.8854099550213E-003 +-0.6892097240159E-004 -0.1621647342409E-003 0.9908826769944E-003 + 0.2089319897879E-002 0.2409606728937E-002 -0.1128440756782E-002 + 0.2114216767089E-002 -0.1280182814439E-002 0.1875627287627E-002 + 0.1004802754341E-003 0.2456031799413E-002 -0.2418802809311E-003 +-0.6567548268456E-003 -0.1366036215510E-002 -0.1761125137044E-002 +! 0 Step + 24 +! 1 Hamiltonian (MCH) in a.u. + 0.5639306100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7850990200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1006267440000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.8752650788000E-002 0.0000000000000E+000 -0.8949207987000E-002 0.0000000000000E+000 -0.2966225711000E-014 0.0000000000000E+000 +-0.8949207987000E-002 0.0000000000000E+000 0.3045320716000E-001 0.0000000000000E+000 0.8949207987000E-002 0.0000000000000E+000 +-0.2966225711000E-014 0.0000000000000E+000 0.8949207987000E-002 0.0000000000000E+000 0.6965906511000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3745050948000E-001 0.0000000000000E+000 0.7727922966000E-001 0.0000000000000E+000 0.6496168123000E-014 0.0000000000000E+000 + 0.7727922966000E-001 0.0000000000000E+000 0.9263189118000E-001 0.0000000000000E+000 -0.7727922966000E-001 0.0000000000000E+000 + 0.6496168123000E-014 0.0000000000000E+000 -0.7727922966000E-001 0.0000000000000E+000 0.1478132729000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2440820247000E-001 0.0000000000000E+000 -0.1614768174000E+001 0.0000000000000E+000 -0.1913831777000E-012 0.0000000000000E+000 +-0.1614768174000E+001 0.0000000000000E+000 -0.2025850201000E-001 0.0000000000000E+000 0.1614768174000E+001 0.0000000000000E+000 +-0.1913831777000E-012 0.0000000000000E+000 0.1614768174000E+001 0.0000000000000E+000 -0.1610880154000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.3416876846090E+000 0.9398135592693E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5137823055523E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5520123094447E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.1599415811377E-001 0.1976078933973E-002 -0.3962692332233E-001 +-0.2973139294569E-001 -0.3562106232841E-001 0.2583276862945E+001 + 0.1900807301390E+001 0.3361388508434E+000 -0.1051323367049E+001 + 0.1864049060851E+001 -0.1281680354448E+000 0.3496437550086E+001 +-0.1571878836978E+001 0.4208694700835E+000 0.3824597826484E+001 +-0.1648532673252E+001 -0.2282314512586E+000 -0.1341193235310E+001 +! 12 Velocities in a.u. +-0.2315511006807E-003 -0.2198422664045E-004 -0.9201780553382E-003 +-0.6376032166673E-004 -0.1639653028197E-003 0.1019166203983E-002 + 0.2009870508874E-002 0.2428009389808E-002 -0.1096594188952E-002 + 0.2093231014478E-002 -0.1314708492908E-002 0.1881903113441E-002 + 0.6143856973107E-004 0.2496694608386E-002 -0.2247311560923E-003 +-0.6483317762426E-003 -0.1395888249299E-002 -0.1739185949261E-002 +! 0 Step + 25 +! 1 Hamiltonian (MCH) in a.u. + 0.5652995900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7839737300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1002647880000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.9720805231000E-002 0.0000000000000E+000 -0.1005833963000E-001 0.0000000000000E+000 0.2761956171000E-014 0.0000000000000E+000 +-0.1005833963000E-001 0.0000000000000E+000 0.3058582382000E-001 0.0000000000000E+000 0.1005833963000E-001 0.0000000000000E+000 + 0.2761956171000E-014 0.0000000000000E+000 0.1005833963000E-001 0.0000000000000E+000 0.7089245288000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3844321114000E-001 0.0000000000000E+000 0.7785055030000E-001 0.0000000000000E+000 -0.8341139635000E-014 0.0000000000000E+000 + 0.7785055030000E-001 0.0000000000000E+000 0.9481247926000E-001 0.0000000000000E+000 -0.7785055030000E-001 0.0000000000000E+000 +-0.8341139635000E-014 0.0000000000000E+000 -0.7785055030000E-001 0.0000000000000E+000 0.1511817474000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2616333980000E-001 0.0000000000000E+000 -0.1615404777000E+001 0.0000000000000E+000 0.2144460965000E-012 0.0000000000000E+000 +-0.1615404777000E+001 0.0000000000000E+000 -0.2085167068000E-001 0.0000000000000E+000 0.1615404777000E+001 0.0000000000000E+000 + 0.2144460965000E-012 0.0000000000000E+000 0.1615404777000E+001 0.0000000000000E+000 -0.1554000157000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.2444310322219E+000 -0.9696666800952E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5250377549721E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2717318430334E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.1693898389721E-001 0.1889921372634E-002 -0.4350196416138E-001 +-0.2998368240512E-001 -0.3630268416230E-001 0.2587547542686E+001 + 0.1908945880426E+001 0.3462132124235E+000 -0.1055788522709E+001 + 0.1872651495960E+001 -0.1336743697268E+000 0.3504226689049E+001 +-0.1571706123270E+001 0.4312757228501E+000 0.3823705794523E+001 +-0.1651192613697E+001 -0.2340637562323E+000 -0.1348335880692E+001 +! 12 Velocities in a.u. +-0.2253743122918E-003 -0.1965649654059E-004 -0.9539883413390E-003 +-0.5800336578477E-004 -0.1658069002284E-003 0.1046323418535E-002 + 0.1924543263097E-002 0.2445035096449E-002 -0.1062459344650E-002 + 0.2064762186634E-002 -0.1348992514405E-002 0.1884507620560E-002 + 0.2192654655374E-004 0.2537812286719E-002 -0.2061145546791E-003 +-0.6371167325435E-003 -0.1425535911632E-002 -0.1715324917460E-002 +! 0 Step + 26 +! 1 Hamiltonian (MCH) in a.u. + 0.5667706700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7829031900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.9990357100000E+000 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1065642311000E-001 0.0000000000000E+000 -0.1115631966000E-001 0.0000000000000E+000 -0.4719066197000E-015 0.0000000000000E+000 +-0.1115631966000E-001 0.0000000000000E+000 0.3069577991000E-001 0.0000000000000E+000 0.1115631966000E-001 0.0000000000000E+000 +-0.4719066197000E-015 0.0000000000000E+000 0.1115631966000E-001 0.0000000000000E+000 0.7204798293000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3944934805000E-001 0.0000000000000E+000 0.7847829330000E-001 0.0000000000000E+000 -0.2245520295000E-014 0.0000000000000E+000 + 0.7847829330000E-001 0.0000000000000E+000 0.9700755190000E-001 0.0000000000000E+000 -0.7847829330000E-001 0.0000000000000E+000 +-0.2245520295000E-014 0.0000000000000E+000 -0.7847829330000E-001 0.0000000000000E+000 0.1545657558000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2790163858000E-001 0.0000000000000E+000 -0.1616460831000E+001 0.0000000000000E+000 0.2679011995000E-013 0.0000000000000E+000 +-0.1616460831000E+001 0.0000000000000E+000 -0.2141968989000E-001 0.0000000000000E+000 0.1616460831000E+001 0.0000000000000E+000 + 0.2679011995000E-013 0.0000000000000E+000 0.1616460831000E+001 0.0000000000000E+000 -0.1493774120000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.1491337482996E+000 0.9888170331857E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5357457058399E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.1718121441478E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.1785761485118E-001 0.1813553619797E-002 -0.4751476104437E-001 +-0.3021098071088E-001 -0.3699199933626E-001 0.2591928152455E+001 + 0.1916719953873E+001 0.3563550728136E+000 -0.1060108072830E+001 + 0.1881121081920E+001 -0.1393218762002E+000 0.3512019176877E+001 +-0.1571697542267E+001 0.4418527993541E+000 0.3822893614715E+001 +-0.1653800529450E+001 -0.2400181738533E+000 -0.1355376013027E+001 +! 12 Velocities in a.u. +-0.2188900736727E-003 -0.1724845006298E-004 -0.9868032629189E-003 +-0.5169111739894E-004 -0.1676843685498E-003 0.1072342871608E-002 + 0.1833719140242E-002 0.2460645777969E-002 -0.1026267210633E-002 + 0.2029118453466E-002 -0.1382976466584E-002 0.1883607832496E-002 +-0.1786921547395E-004 0.2579282316591E-002 -0.1861751236741E-003 +-0.6232186978587E-003 -0.1454950174260E-002 -0.1689644212398E-002 +! 0 Step + 27 +! 1 Hamiltonian (MCH) in a.u. + 0.5683359700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7818839000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.9954318400000E+000 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1155099801000E-001 0.0000000000000E+000 -0.1224271690000E-001 0.0000000000000E+000 0.5355265169000E-015 0.0000000000000E+000 +-0.1224271690000E-001 0.0000000000000E+000 0.3079119861000E-001 0.0000000000000E+000 0.1224271690000E-001 0.0000000000000E+000 + 0.5355265169000E-015 0.0000000000000E+000 0.1224271690000E-001 0.0000000000000E+000 0.7313339523000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4046929432000E-001 0.0000000000000E+000 0.7916649998000E-001 0.0000000000000E+000 -0.1268626337000E-014 0.0000000000000E+000 + 0.7916649998000E-001 0.0000000000000E+000 0.9922044231000E-001 0.0000000000000E+000 -0.7916649998000E-001 0.0000000000000E+000 +-0.1268626337000E-014 0.0000000000000E+000 -0.7916649998000E-001 0.0000000000000E+000 0.1579715903000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.2961863392000E-001 0.0000000000000E+000 -0.1617929822000E+001 0.0000000000000E+000 0.3419231042000E-013 0.0000000000000E+000 +-0.1617929822000E+001 0.0000000000000E+000 -0.2196599643000E-001 0.0000000000000E+000 0.1617929822000E+001 0.0000000000000E+000 + 0.3419231042000E-013 0.0000000000000E+000 0.1617929822000E+001 0.0000000000000E+000 -0.1431335893000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.5674035835809E-001 -0.9983889681549E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5459411086157E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5987095259779E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.1874882716812E-001 0.1747306448365E-002 -0.5166112467120E-001 +-0.3041107876632E-001 -0.3768914459408E-001 0.2596413968183E+001 + 0.1924107574106E+001 0.3665585077977E+000 -0.1064273981982E+001 + 0.1889428804850E+001 -0.1451091991363E+000 0.3519800876145E+001 +-0.1571853870853E+001 0.4526019377219E+000 0.3822166447447E+001 +-0.1656345557125E+001 -0.2460936840322E+000 -0.1362306323284E+001 +! 12 Velocities in a.u. +-0.2121206666281E-003 -0.1476060014626E-004 -0.1018588404643E-002 +-0.4486619047557E-004 -0.1695916725054E-003 0.1097216199943E-002 + 0.1737768576477E-002 0.2474807481701E-002 -0.9882410892881E-003 + 0.1986617536839E-002 -0.1416607440956E-002 0.1879374578587E-002 +-0.5775231224875E-004 0.2620995722450E-002 -0.1650660680317E-003 +-0.6067495314729E-003 -0.1484106771017E-002 -0.1662248354907E-002 +! 0 Step + 28 +! 1 Hamiltonian (MCH) in a.u. + 0.5699874100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7809122400000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.9918370600000E+000 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1239610306000E-001 0.0000000000000E+000 -0.1331575604000E-001 0.0000000000000E+000 0.5795082824000E-014 0.0000000000000E+000 +-0.1331575604000E-001 0.0000000000000E+000 0.3088051665000E-001 0.0000000000000E+000 0.1331575604000E-001 0.0000000000000E+000 + 0.5795082824000E-014 0.0000000000000E+000 0.1331575604000E-001 0.0000000000000E+000 0.7415713637000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4150325851000E-001 0.0000000000000E+000 0.7991880721000E-001 0.0000000000000E+000 -0.8098406342000E-014 0.0000000000000E+000 + 0.7991880721000E-001 0.0000000000000E+000 0.1014545980000E+000 0.0000000000000E+000 -0.7991880721000E-001 0.0000000000000E+000 +-0.8098406342000E-014 0.0000000000000E+000 -0.7991880721000E-001 0.0000000000000E+000 0.1614059375000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.3130918726000E-001 0.0000000000000E+000 -0.1619803717000E+001 0.0000000000000E+000 0.2659796400000E-012 0.0000000000000E+000 +-0.1619803717000E+001 0.0000000000000E+000 -0.2249402257000E-001 0.0000000000000E+000 0.1619803717000E+001 0.0000000000000E+000 + 0.2659796400000E-012 0.0000000000000E+000 0.1619803717000E+001 0.0000000000000E+000 -0.1367885787000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.3202995409361E-001 0.9994869093894E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5556603992602E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5834717558752E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.1961148680469E-001 0.1691508922196E-002 -0.5593672983918E-001 +-0.3058194670108E-001 -0.3839422988118E-001 0.2601000237465E+001 + 0.1931088301929E+001 0.3768174610452E+000 -0.1068279121683E+001 + 0.1897546981553E+001 -0.1510347757462E+000 0.3527558362265E+001 +-0.1572175054253E+001 0.4635239121266E+000 0.3821528803111E+001 +-0.1658817301285E+001 -0.2522891764061E+000 -0.1369119939141E+001 +! 12 Velocities in a.u. +-0.2050873142914E-003 -0.1219326136864E-004 -0.1049312380033E-002 +-0.3757246432630E-004 -0.1715218892620E-003 0.1120937962544E-002 + 0.1637051071405E-002 0.2487490224066E-002 -0.9485965204501E-003 + 0.1937584009096E-002 -0.1449838249744E-002 0.1871981203871E-002 +-0.9751778087980E-004 0.2662837200998E-002 -0.1429477360195E-003 +-0.5878231045061E-003 -0.1512986286142E-002 -0.1633243730337E-002 +! 0 Step + 29 +! 1 Hamiltonian (MCH) in a.u. + 0.5717169000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7799844900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.9882520800000E+000 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1318371171000E-001 0.0000000000000E+000 -0.1437490711000E-001 0.0000000000000E+000 -0.9972308715000E-015 0.0000000000000E+000 +-0.1437490711000E-001 0.0000000000000E+000 0.3097217815000E-001 0.0000000000000E+000 0.1437490711000E-001 0.0000000000000E+000 +-0.9972308715000E-015 0.0000000000000E+000 0.1437490711000E-001 0.0000000000000E+000 0.7512806800000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4255108398000E-001 0.0000000000000E+000 0.8073753597000E-001 0.0000000000000E+000 0.3212292912000E-014 0.0000000000000E+000 + 0.8073753597000E-001 0.0000000000000E+000 0.1037132812000E+000 0.0000000000000E+000 -0.8073753597000E-001 0.0000000000000E+000 + 0.3212292912000E-014 0.0000000000000E+000 -0.8073753597000E-001 0.0000000000000E+000 0.1648754784000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.3296701325000E-001 0.0000000000000E+000 -0.1622073445000E+001 0.0000000000000E+000 -0.7422556405000E-013 0.0000000000000E+000 +-0.1622073445000E+001 0.0000000000000E+000 -0.2300742505000E-001 0.0000000000000E+000 0.1622073445000E+001 0.0000000000000E+000 +-0.7422556405000E-013 0.0000000000000E+000 0.1622073445000E+001 0.0000000000000E+000 -0.1304783684000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 +-0.1166496888414E+000 -0.9931731219144E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5649405297560E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.8035480160966E+000 +! 10 Runtime (sec) + 6 +! 11 Geometry in a.u. +-0.2044454543204E-001 0.1646489213174E-002 -0.6033712773619E-001 +-0.3072173822470E-001 -0.3910733470149E-001 0.2605682191244E+001 + 0.1937643162157E+001 0.3871257604279E+000 -0.1072117238647E+001 + 0.1905449281803E+001 -0.1570968601397E+000 0.3535278931080E+001 +-0.1572660174659E+001 0.4746190073354E+000 0.3820984516289E+001 +-0.1661205840062E+001 -0.2586034703510E+000 -0.1375810431193E+001 +! 12 Velocities in a.u. +-0.1978102274444E-003 -0.9546539934219E-005 -0.1078946653423E-002 +-0.2985476211274E-004 -0.1734671992939E-003 0.1143505431405E-002 + 0.1531915142140E-002 0.2498667843592E-002 -0.9075415345346E-003 + 0.1882346873140E-002 -0.1482627583756E-002 0.1861602352187E-002 +-0.1369535468991E-003 0.2704685275762E-002 -0.1199860778159E-003 +-0.5665546634147E-003 -0.1541574232073E-002 -0.1602738289275E-002 +! 0 Step + 30 +! 1 Hamiltonian (MCH) in a.u. + 0.5735165000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.7790969900000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.9846774800000E+000 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1390601951000E-001 0.0000000000000E+000 -0.1541868210000E-001 0.0000000000000E+000 0.2237416881000E-014 0.0000000000000E+000 +-0.1541868210000E-001 0.0000000000000E+000 0.3107482748000E-001 0.0000000000000E+000 0.1541868210000E-001 0.0000000000000E+000 + 0.2237416881000E-014 0.0000000000000E+000 0.1541868210000E-001 0.0000000000000E+000 0.7605567448000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4361260135000E-001 0.0000000000000E+000 0.8162547379000E-001 0.0000000000000E+000 -0.5519936571000E-014 0.0000000000000E+000 + 0.8162547379000E-001 0.0000000000000E+000 0.1060002777000E+000 0.0000000000000E+000 -0.8162547379000E-001 0.0000000000000E+000 +-0.5519936571000E-014 0.0000000000000E+000 -0.8162547379000E-001 0.0000000000000E+000 0.1683879541000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.3458547816000E-001 0.0000000000000E+000 -0.1624728827000E+001 0.0000000000000E+000 0.1364778119000E-012 0.0000000000000E+000 +-0.1624728827000E+001 0.0000000000000E+000 -0.2350988302000E-001 0.0000000000000E+000 0.1624728827000E+001 0.0000000000000E+000 + 0.1364778119000E-012 0.0000000000000E+000 0.1624728827000E+001 0.0000000000000E+000 -0.1243428788000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.0000000000000E+000 0.0000000000000E+000 + 0.1967523210680E+000 0.9804532238482E+000 + 0.0000000000000E+000 0.0000000000000E+000 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.1000000000000E+001 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.5738180682023E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7426784444207E+000 +! 10 Runtime (sec) + 7 +! 11 Geometry in a.u. +-0.2124703611513E-001 0.1612575507033E-002 -0.6485775721881E-001 +-0.3082879407706E-001 -0.3982850434643E-001 0.2610455054559E+001 + 0.1943754597230E+001 0.3974771333048E+000 -0.1075782924445E+001 + 0.1913110742690E+001 -0.1632935479723E+000 0.3542950602003E+001 +-0.1573307423807E+001 0.4858869931203E+000 0.3820536725253E+001 +-0.1663501730908E+001 -0.2650353357166E+000 -0.1382371819682E+001 +! 12 Velocities in a.u. +-0.1903086205967E-003 -0.6820317625623E-005 -0.1107465315335E-002 +-0.2175855078471E-004 -0.1754188817667E-003 0.1164918316944E-002 + 0.1422698210754E-002 0.2508317810086E-002 -0.8652767929012E-003 + 0.1821237415140E-002 -0.1514940154715E-002 0.1848412932297E-002 +-0.1758418899806E-003 0.2746412486354E-002 -0.9635107530060E-004 +-0.5430604857056E-003 -0.1569861151614E-002 -0.1570841348993E-002 diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis new file mode 100644 index 0000000..8ba7701 --- /dev/null +++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.lis @@ -0,0 +1,36 @@ +#=============================================================================================================================================================================== +# Step | Time | State | Energy | Angular | Gradient | Density | Expectation Value | Runtime | +# | | diag | MCH | kin | pot | tot | Momentum | RMS | Total | DM | S | | +# | [fs] | | | [eV] | [eV] | [eV] | [hbar] | [eV/Ang] | | [Debye] | | [sec] | +#=============================================================================================================================================================================== + 0 0.00000 2 2 0.351126 22.410967 22.762094 0.001117 4.205027 1.000000 0.109184 0.000000 7 + 1 0.10000 2 2 0.382558 22.379496 22.762054 0.001131 4.191317 1.000000 0.115099 0.000000 7 + 2 0.20000 2 2 0.418359 22.343665 22.762024 0.001145 4.172413 1.000000 0.121114 0.000000 6 + 3 0.30000 2 2 0.457995 22.303994 22.761989 0.001159 4.148622 1.000000 0.127192 0.000000 6 + 4 0.40000 2 2 0.500917 22.261031 22.761948 0.001172 4.120245 1.000000 0.133328 0.000000 7 + 5 0.50000 2 2 0.546569 22.215343 22.761912 0.001183 4.087601 1.000000 0.139518 0.000000 6 + 6 0.60000 2 2 0.594403 22.167478 22.761881 0.001194 4.050974 1.000000 0.145748 0.000000 7 + 7 0.70000 2 2 0.643884 22.117964 22.761849 0.001203 4.010622 1.000000 0.152006 0.000000 6 + 8 0.80000 2 2 0.694505 22.067316 22.761821 0.001210 3.966811 1.000000 0.158278 0.000000 6 + 9 0.90000 2 2 0.745787 22.016008 22.761795 0.001216 3.919768 1.000000 0.164551 0.000000 7 + 10 1.00000 2 2 0.797292 21.964479 22.761771 0.001220 3.869715 1.000000 0.170812 0.000000 7 + 11 1.10000 2 2 0.848620 21.913130 22.761750 0.001223 3.816862 1.000000 0.177047 0.000000 6 + 12 1.20000 2 2 0.899418 21.862314 22.761732 0.001225 3.761409 1.000000 0.183245 0.000000 7 + 13 1.30000 2 2 0.949379 21.812347 22.761726 0.001225 3.703548 1.000000 0.189400 0.000000 6 + 14 1.40000 2 2 0.998239 21.763475 22.761714 0.001225 3.643443 1.000000 0.195496 0.000000 7 + 15 1.50000 2 2 1.045782 21.715923 22.761705 0.001223 3.581278 1.000000 0.201529 0.000000 6 + 16 1.60000 2 2 1.091835 21.669864 22.761699 0.001222 3.517227 1.000000 0.207496 0.000000 7 + 17 1.70000 2 2 1.136266 21.625428 22.761694 0.001220 3.451457 1.000000 0.213396 0.000000 7 + 18 1.80000 2 2 1.178982 21.582701 22.761684 0.001218 3.384140 1.000000 0.219221 0.000000 7 + 19 1.90000 2 2 1.219926 21.541757 22.761683 0.001217 3.315449 1.000000 0.224989 0.000000 6 + 20 2.00000 2 2 1.259072 21.502613 22.761685 0.001217 3.245549 1.000000 0.230699 0.000000 7 + 21 2.10000 2 2 1.296423 21.465266 22.761689 0.001219 3.174598 1.000000 0.236358 0.000000 6 + 22 2.20000 2 2 1.332005 21.429686 22.761692 0.001222 3.102757 1.000000 0.241976 0.000000 7 + 23 2.30000 2 2 1.365867 21.395831 22.761698 0.001227 3.030189 1.000000 0.247565 0.000000 6 + 24 2.40000 2 2 1.398073 21.363631 22.761704 0.001233 2.957033 1.000000 0.253136 0.000000 7 + 25 2.50000 2 2 1.428700 21.333010 22.761710 0.001240 2.883438 1.000000 0.258706 0.000000 6 + 26 2.60000 2 2 1.457838 21.303879 22.761717 0.001248 2.809535 1.000000 0.264287 0.000000 7 + 27 2.70000 2 2 1.485581 21.276143 22.761724 0.001257 2.735450 1.000000 0.269896 0.000000 7 + 28 2.80000 2 2 1.512029 21.249703 22.761732 0.001266 2.661301 1.000000 0.275550 0.000000 6 + 29 2.90000 2 2 1.537281 21.224457 22.761739 0.001274 2.587196 1.000000 0.281263 0.000000 6 + 30 3.00000 2 2 1.561438 21.200307 22.761746 0.001282 2.513233 1.000000 0.287053 0.000000 7 diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log new file mode 100644 index 0000000..5981b00 --- /dev/null +++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.log @@ -0,0 +1,310 @@ + + ,._gz, ,._\ + .g@@@p ._Q@$+ + ,.Q@@@@@f ._Q@@@+ + .g@@@@@@@I ._g@@@@F! + ,,_zQ@@@@@@@@Q_, ,_zQ@@@@$+ + .__ggQ@@@@@@@@@@@@@@@@@L_. , _Q@@@@@@v + , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L, .zQ@@@@@@F` + .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+ + G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D + =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L, + =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Program SHARC started >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Version: 3.0 (January 26, 2023) + + Print level: 1 + + ============================================================= + Input File + ============================================================= + printlevel 1 + geomfile "geom" + veloc external + velocfile "veloc" + nstates 3 + actstates 3 + state 2 mch + coeff auto + rngseed -29053 + ezero -78.0559336700 + tmax 3.00000 + stepsize 0.100000 + nsubsteps 250 + integrator fvv + method scp + surf diagonal + coupling ktdc + pointer_basis diag + neom_rep diag + neom gdiff + nogradcorrect + decoherence_scheme dom + switching_procedure csdm + decotime_method csdm + nospinorbit + output_format ascii + output_dat_steps 1 + ktdc_method gradient + + ============================================================= + Restart + ============================================================= + NO RESTART requested. Setting up the initial data from input files... + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Initializing Dynamics >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Fri Jul 26 14:04:27 2024 + + ============================================================= + Number of States and Atoms + ============================================================= + + ============================================================= + Allocation + ============================================================= + + ============================================================= + Simulation Time + ============================================================= +Using fixed stepsize Velocity-Verlet integrator +Found nsteps= 30 and stepsize= 0.100 fs. + + + Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled. + ============================================================= + Dynamics options + ============================================================= + + + ============================================================= + Geometry + ============================================================= + + ============================================================= + Initial State and Coefficients + ============================================================= + + ============================================================= + Laser Field + ============================================================= + + ============================================================= + Thermostat + ============================================================= + + ============================================================= + Finalizing Input + ============================================================= +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 1 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:34 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 2 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:41 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 3 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:47 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 4 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:04:53 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 5 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:00 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 6 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:06 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 7 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:13 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 8 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:19 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 9 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:25 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 10 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:32 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 11 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:39 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 12 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:45 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 13 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:52 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 14 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:05:58 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 15 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:05 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 16 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:11 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 17 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:18 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 18 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:25 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 19 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:32 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 20 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:38 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 21 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:45 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 22 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:51 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 23 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:06:58 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 24 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:04 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 25 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:11 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 26 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:17 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 27 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:24 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 28 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:31 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 29 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:37 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 30 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 3.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:43 2024 + +Total wallclock time: 0 days 0 h 3 min 23 sec + ------------------------------------------------------------------------------------------ + SHARC fun fact #4: SHARC is a common misspelling of a flightless, cartilaginous fish belon + ging to the superorder selachimorpha, usually referred to as "sea dogs" until the 16th cen + tury. + ------------------------------------------------------------------------------------------ diff --git a/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz new file mode 100644 index 0000000..0d1454e --- /dev/null +++ b/tests/RESULTS/PYSCF_lpdft_CSDM_curvature/output.xyz @@ -0,0 +1,248 @@ + 6 + t= 0.00000 2 2 +C 0.005019373 0.003213042 0.002542141 +C -0.012651225 -0.011141069 1.335790852 +H 0.889680133 0.066533038 -0.496955701 +H 0.903482207 -0.019334209 1.775644606 +H -0.853813407 0.112995199 2.037204937 +H -0.848477803 -0.065796365 -0.616050593 + 6 + t= 0.10000 2 2 +C 0.004526181 0.003098348 0.002604058 +C -0.012625363 -0.011434688 1.336060518 +H 0.893005406 0.070437770 -0.498525212 +H 0.904276104 -0.020672003 1.776967580 +H -0.852441271 0.116931218 2.036981344 +H -0.848404720 -0.067437527 -0.619528511 + 6 + t= 0.20000 2 2 +C 0.004015571 0.002984629 0.002577184 +C -0.012622647 -0.011730230 1.336427365 +H 0.896638121 0.074403767 -0.500267243 +H 0.905406044 -0.022050859 1.778501874 +H -0.851083818 0.120902741 2.036700414 +H -0.848477447 -0.069123109 -0.623087787 + 6 + t= 0.30000 2 2 +C 0.003489092 0.002871992 0.002460543 +C -0.012642341 -0.012027725 1.336890957 +H 0.900555366 0.078432877 -0.502168922 +H 0.906864433 -0.023473937 1.780242947 +H -0.849743959 0.124912408 2.036364918 +H -0.848689791 -0.070855353 -0.626722704 + 6 + t= 0.40000 2 2 +C 0.002948350 0.002760557 0.002253271 +C -0.012683545 -0.012327209 1.337450743 +H 0.904733288 0.082526659 -0.504216970 +H 0.908641854 -0.024944336 1.782185394 +H -0.848424774 0.128962922 2.035977933 +H -0.849035213 -0.072636423 -0.630427379 + 6 + t= 0.50000 2 2 +C 0.002394983 0.002650458 0.001954627 +C -0.012745204 -0.012628726 1.338106059 +H 0.909147324 0.086686371 -0.506397835 +H 0.910727174 -0.026465075 1.784322999 +H -0.847129503 0.133057036 2.035542825 +H -0.849506869 -0.074468390 -0.634195794 + 6 + t= 0.60000 2 2 +C 0.001830655 0.002541840 0.001564006 +C -0.012826122 -0.012932324 1.338856127 +H 0.913772425 0.090912968 -0.508697827 +H 0.913107678 -0.028039072 1.786648795 +H -0.845861523 0.137197536 2.035063225 +H -0.850097649 -0.076353224 -0.638021816 + 6 + t= 0.70000 2 2 +C 0.001257031 0.002434861 0.001080944 +C -0.012924971 -0.013238061 1.339700054 +H 0.918583266 0.095207105 -0.511103230 +H 0.915769206 -0.029669124 1.789155134 +H -0.844624332 0.141387232 2.034543010 +H -0.850800220 -0.078292782 -0.641899233 + 6 + t= 0.80000 2 2 +C 0.000675774 0.002329687 0.000505126 +C -0.013040310 -0.013546001 1.340636832 +H 0.923554435 0.099569134 -0.513600413 +H 0.918696306 -0.031357883 1.791833763 +H -0.843421528 0.145628939 2.033986282 +H -0.851607061 -0.080288795 -0.645821773 + 6 + t= 0.90000 2 2 +C 0.000088523 0.002226493 -0.000163607 +C -0.013170597 -0.013856217 1.341665336 +H 0.928660611 0.103999115 -0.516175928 +H 0.921872386 -0.033107848 1.794675902 +H -0.842256790 0.149925473 2.033397338 +H -0.852510500 -0.082342864 -0.649783133 + 6 + t= 1.00000 2 2 +C -0.000503106 0.002125461 -0.000925255 +C -0.013314202 -0.014168787 1.342784331 +H 0.933876722 0.108496821 -0.518816596 +H 0.925279881 -0.034921347 1.797672322 +H -0.841133852 0.154279631 2.032780649 +H -0.853502756 -0.084456451 -0.653777001 + 6 + t= 1.10000 2 2 +C -0.001097541 0.002026777 -0.001779658 +C -0.013469428 -0.014483798 1.343992466 +H 0.939178082 0.113061752 -0.521509583 +H 0.928900410 -0.036800525 1.800813431 +H -0.840056482 0.158694181 2.032140828 +H -0.854575969 -0.086630875 -0.657797082 + 6 + t= 1.20000 2 2 +C -0.001693250 0.001930633 -0.002726491 +C -0.013634522 -0.014801344 1.345288282 +H 0.944540511 0.117693148 -0.524242461 +H 0.932714938 -0.038747337 1.804089348 +H -0.839028455 0.163171853 2.031482604 +H -0.855722235 -0.088867311 -0.661837118 + 6 + t= 1.30000 2 2 +C -0.002288757 0.001837223 -0.003765269 +C -0.013807689 -0.015121525 1.346670210 +H 0.949940437 0.122389994 -0.527003262 +H 0.936703932 -0.040763541 1.807489984 +H -0.838053526 0.167715325 2.030810792 +H -0.856933642 -0.091166786 -0.665890910 + 6 + t= 1.40000 2 2 +C -0.002882640 0.001746743 -0.004895347 +C -0.013987112 -0.015444446 1.348136578 +H 0.955354980 0.127151043 -0.529780519 +H 0.940847505 -0.042850695 1.811005118 +H -0.837135406 0.172327210 2.030130258 +H -0.858202297 -0.093530181 -0.669952337 + 6 + t= 1.50000 2 2 +C -0.003473536 0.001659387 -0.006115923 +C -0.014170961 -0.015770217 1.349685612 +H 0.960762022 0.131974824 -0.532563301 +H 0.945125565 -0.045010153 1.814624463 +H -0.836277728 0.177010046 2.029445891 +H -0.859520353 -0.095958232 -0.674015374 + 6 + t= 1.60000 2 2 +C -0.004060145 0.001575354 -0.007426040 +C -0.014357409 -0.016098954 1.351315443 +H 0.966140259 0.136859659 -0.535341233 +H 0.949517940 -0.047243063 1.818337737 +H -0.835484024 0.181766285 2.028762570 +H -0.860880038 -0.098451531 -0.678074110 + 6 + t= 1.70000 2 2 +C -0.004641231 0.001494838 -0.008824595 +C -0.014544644 -0.016430774 1.353024110 +H 0.971469242 0.141803675 -0.538104514 +H 0.954004503 -0.049550373 1.822134721 +H -0.834757688 0.186598280 2.028085132 +H -0.862273682 -0.101010533 -0.682122765 + 6 + t= 1.80000 2 2 +C -0.005215623 0.001418032 -0.010310341 +C -0.014730879 -0.016765797 1.354809567 +H 0.976729407 0.146804820 -0.540843927 +H 0.958565281 -0.051932827 1.826005314 +H -0.834101951 0.191508271 2.027418337 +H -0.863693732 -0.103635558 -0.686155702 + 6 + t= 1.90000 2 2 +C -0.005782213 0.001345129 -0.011881894 +C -0.014914367 -0.017104144 1.356669689 +H 0.981902092 0.151860875 -0.543550840 +H 0.963180557 -0.054390978 1.829939583 +H -0.833519848 0.196498377 2.026766837 +H -0.865132782 -0.106326798 -0.690167441 + 6 + t= 2.00000 2 2 +C -0.006339957 0.001276317 -0.013537741 +C -0.015093406 -0.017445935 1.358602279 +H 0.986969548 0.156969466 -0.546217207 +H 0.967830953 -0.056925186 1.833927804 +H -0.833014186 0.201570581 2.026135143 +H -0.866583586 -0.109084323 -0.694152674 + 6 + t= 2.10000 2 2 +C -0.006887873 0.001211784 -0.015276246 +C -0.015266350 -0.017791289 1.360605074 +H 0.991914937 0.162128079 -0.548835561 +H 0.972497516 -0.059535630 1.837960503 +H -0.832587515 0.206726716 2.025527595 +H -0.868039073 -0.111908091 -0.698106273 + 6 + t= 2.20000 2 2 +C -0.007425041 0.001151716 -0.017095657 +C -0.015431620 -0.018140322 1.362675755 +H 0.996722333 0.167334068 -0.551399007 +H 0.977161776 -0.062222314 1.842028484 +H -0.832242099 0.211968454 2.024948330 +H -0.869492369 -0.114797952 -0.702023299 + 6 + t= 2.30000 2 2 +C -0.007950600 0.001096293 -0.018994117 +C -0.015587706 -0.018493142 1.364811950 +H 1.001376705 0.172584672 -0.553901207 +H 0.981805809 -0.064985078 1.846122860 +H -0.831979880 0.217297290 2.024401253 +H -0.870936803 -0.117753661 -0.705899017 + 6 + t= 2.40000 2 2 +C -0.008463744 0.001045696 -0.020969665 +C -0.015733176 -0.018849854 1.367011246 +H 1.005863906 0.177877020 -0.556336367 +H 0.986412283 -0.067823604 1.850235071 +H -0.831802459 0.222714532 2.023890011 +H -0.872365922 -0.120774883 -0.709728896 + 6 + t= 2.50000 2 2 +C -0.008963724 0.001000103 -0.023020248 +C -0.015866681 -0.019210553 1.369271192 +H 1.010170657 0.183208142 -0.558699226 +H 0.990964496 -0.070737430 1.854356906 +H -0.831711063 0.228221284 2.023417968 +H 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Atomic numbers + 0.6000000000000E+001 + 0.6000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 + 0.1000000000000E+001 +! Elements + C + C + H + H + H + H +! Atomic masses + 0.2187466181995E+005 + 0.2187466181995E+005 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 + 0.1837152587391E+004 +********************************* End of header array data ******************************** +! 0 Step + 0 +! 1 Hamiltonian (MCH) in a.u. + 0.9598757700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1458717660000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1651564580000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 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0.7371130851000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.4851691580000E-002 0.0000000000000E+000 -0.1244829433000E+001 0.0000000000000E+000 0.4673564806000E-002 0.0000000000000E+000 +-0.1244829433000E+001 0.0000000000000E+000 0.2503971859000E-001 0.0000000000000E+000 0.2043557663000E+001 0.0000000000000E+000 + 0.4673564806000E-002 0.0000000000000E+000 0.2043557663000E+001 0.0000000000000E+000 -0.3622450948000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.9442345686650E-004 0.7125200982493E-004 + 0.7015606393927E+000 0.7126020659702E+000 + 0.3085856739485E-002 -0.1195125709078E-002 +! 6 Hopping Probabilities (diag) + 0.7770201419947E-007 + 0.0000000000000E+000 + 0.5231472279206E-005 +! 7 Ekin (a.u.) + 0.1877295299081E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5741259384229E+000 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. + 0.6570727837177E-002 0.5440492916992E-002 0.5084345980928E-002 +-0.2390538277112E-001 -0.2273058109125E-001 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0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1643224200000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6295113830000E-002 0.0000000000000E+000 0.1076124722000E-001 0.0000000000000E+000 0.5961673788000E-002 0.0000000000000E+000 + 0.1076124722000E-001 0.0000000000000E+000 0.1780366169000E-001 0.0000000000000E+000 -0.1752059507000E-001 0.0000000000000E+000 + 0.5961673788000E-002 0.0000000000000E+000 -0.1752059507000E-001 0.0000000000000E+000 0.2988828599000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2263090285000E-001 0.0000000000000E+000 0.5215320786000E-001 0.0000000000000E+000 0.1341647373000E-001 0.0000000000000E+000 + 0.5215320786000E-001 0.0000000000000E+000 0.4832642242000E-001 0.0000000000000E+000 -0.8521490665000E-001 0.0000000000000E+000 + 0.1341647373000E-001 0.0000000000000E+000 -0.8521490665000E-001 0.0000000000000E+000 0.7682108674000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.3629406737000E-002 0.0000000000000E+000 -0.1238896666000E+001 0.0000000000000E+000 0.3391498209000E-002 0.0000000000000E+000 +-0.1238896666000E+001 0.0000000000000E+000 0.1926555034000E-001 0.0000000000000E+000 0.2030587169000E+001 0.0000000000000E+000 + 0.3391498209000E-002 0.0000000000000E+000 0.2030587169000E+001 0.0000000000000E+000 -0.3174279911000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.2215422699582E-003 0.3034254479301E-003 + 0.4759569654143E+000 0.8794618425778E+000 + 0.3077763576335E-002 -0.1490216962476E-002 +! 6 Hopping Probabilities (diag) + 0.2458138774284E-006 + 0.0000000000000E+000 + 0.2415742469268E-005 +! 7 Ekin (a.u.) + 0.2099048174473E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2553132020275E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. + 0.5530226408371E-002 0.5239823326586E-002 0.5037002516395E-002 +-0.2399390504934E-001 -0.2329888481946E-001 0.2526629305781E+001 + 0.1708830366828E+001 0.1587472215431E+000 -0.9527925810126E+000 + 0.1716442337046E+001 -0.5001292595850E-001 0.3368095418487E+001 +-0.1602107880919E+001 0.2461713134847E+000 0.3847096809267E+001 +-0.1603321242628E+001 -0.1398788241959E+000 -0.1191196037375E+001 +! 12 Velocities in a.u. +-0.2553078174546E-003 -0.4792388662855E-004 -0.1986165268137E-004 +-0.2636797898067E-004 -0.1381295243325E-003 0.1810899583038E-003 + 0.1858400455234E-002 0.2224802310525E-002 -0.9628046080732E-003 + 0.8038101047806E-003 -0.1030110222683E-002 0.9647602824519E-003 + 0.7411637822777E-003 0.2161792551822E-002 -0.2276985873933E-003 +-0.4952309235707E-004 -0.1141140484394E-002 -0.1693948178278E-002 +! 0 Step + 5 +! 1 Hamiltonian (MCH) in a.u. + 0.9588456200000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1448309300000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1640687450000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6408659306000E-002 0.0000000000000E+000 0.9848651912000E-002 0.0000000000000E+000 0.6522167819000E-002 0.0000000000000E+000 + 0.9848651912000E-002 0.0000000000000E+000 0.1907329082000E-001 0.0000000000000E+000 -0.1601536218000E-001 0.0000000000000E+000 + 0.6522167819000E-002 0.0000000000000E+000 -0.1601536218000E-001 0.0000000000000E+000 0.3215371089000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2360938889000E-001 0.0000000000000E+000 0.5248734373000E-001 0.0000000000000E+000 0.1402705176000E-001 0.0000000000000E+000 + 0.5248734373000E-001 0.0000000000000E+000 0.5066802448000E-001 0.0000000000000E+000 -0.8567336586000E-001 0.0000000000000E+000 + 0.1402705176000E-001 0.0000000000000E+000 -0.8567336586000E-001 0.0000000000000E+000 0.7994862222000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.2405247496000E-002 0.0000000000000E+000 -0.1232485093000E+001 0.0000000000000E+000 0.2115258864000E-002 0.0000000000000E+000 +-0.1232485093000E+001 0.0000000000000E+000 0.1357192144000E-001 0.0000000000000E+000 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0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.6458566490000E-002 0.0000000000000E+000 0.8922211335000E-002 0.0000000000000E+000 0.7135345375000E-002 0.0000000000000E+000 + 0.8922211335000E-002 0.0000000000000E+000 0.2038594447000E-001 0.0000000000000E+000 -0.1449599806000E-001 0.0000000000000E+000 + 0.7135345375000E-002 0.0000000000000E+000 -0.1449599806000E-001 0.0000000000000E+000 0.3459164919000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2458063950000E-001 0.0000000000000E+000 0.5279420735000E-001 0.0000000000000E+000 0.1463716878000E-001 0.0000000000000E+000 + 0.5279420735000E-001 0.0000000000000E+000 0.5300626979000E-001 0.0000000000000E+000 -0.8609170914000E-001 0.0000000000000E+000 + 0.1463716878000E-001 0.0000000000000E+000 -0.8609170914000E-001 0.0000000000000E+000 0.8308321944000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. + 0.1185023588000E-002 0.0000000000000E+000 -0.1225597176000E+001 0.0000000000000E+000 0.8471230173000E-003 0.0000000000000E+000 +-0.1225597176000E+001 0.0000000000000E+000 0.7975689217000E-002 0.0000000000000E+000 0.2002494169000E+001 0.0000000000000E+000 + 0.8471230173000E-003 0.0000000000000E+000 0.2002494169000E+001 0.0000000000000E+000 -0.2362289587000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.2030542046128E-003 -0.3692411371618E-004 +-0.9536970970881E-001 0.9954395484732E+000 + 0.1924730120918E-002 -0.9882434444838E-003 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.0000000000000E+000 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.2570347952589E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7830595538733E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. + 0.3362184825189E-002 0.4853937273742E-002 0.4734383236225E-002 +-0.2429126280184E-001 -0.2445247465903E-001 0.2528276603222E+001 + 0.1724820983332E+001 0.1780935503862E+000 -0.9612285524376E+000 + 0.1724054365873E+001 -0.5943116686846E-001 0.3376873882222E+001 +-0.1595775754833E+001 0.2648482235975E+000 0.3844969325871E+001 +-0.1603901043898E+001 -0.1501532317963E+000 -0.1205421677835E+001 +! 12 Velocities in a.u. +-0.2684318301774E-003 -0.4537061441526E-004 -0.5316543148842E-004 +-0.4489834867755E-004 -0.1410397707810E-003 0.2165876178325E-003 + 0.1997889959420E-002 0.2454943898015E-002 -0.1071767793749E-002 + 0.1030725992496E-002 -0.1248570222993E-002 0.1155716398242E-002 + 0.7891032354797E-003 0.2357579786104E-002 -0.2845936911731E-003 +-0.8696461691698E-004 -0.1344358874662E-002 -0.1745168167360E-002 +! 0 Step + 7 +! 1 Hamiltonian (MCH) in a.u. + 0.9588712300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 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0.6359142358000E-002 0.0000000000000E+000 0.7031503315000E-002 0.0000000000000E+000 0.8516384307000E-002 0.0000000000000E+000 + 0.7031503315000E-002 0.0000000000000E+000 0.2312809880000E-001 0.0000000000000E+000 -0.1142315768000E-001 0.0000000000000E+000 + 0.8516384307000E-002 0.0000000000000E+000 -0.1142315768000E-001 0.0000000000000E+000 0.3996722526000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.2648987807000E-001 0.0000000000000E+000 0.5333620569000E-001 0.0000000000000E+000 0.1585840050000E-001 0.0000000000000E+000 + 0.5333620569000E-001 0.0000000000000E+000 0.5766240865000E-001 0.0000000000000E+000 -0.8682777653000E-001 0.0000000000000E+000 + 0.1585840050000E-001 0.0000000000000E+000 -0.8682777653000E-001 0.0000000000000E+000 0.8936800138000E-001 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1212829223000E-002 0.0000000000000E+000 -0.1210341038000E+001 0.0000000000000E+000 -0.1653809723000E-002 0.0000000000000E+000 +-0.1210341038000E+001 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Dipole moments Z (MCH) in a.u. +-0.7710588091000E-002 0.0000000000000E+000 -0.1153206787000E+001 0.0000000000000E+000 -0.8841015912000E-002 0.0000000000000E+000 +-0.1153206787000E+001 0.0000000000000E+000 -0.3257235847000E-001 0.0000000000000E+000 0.1866637911000E+001 0.0000000000000E+000 +-0.8841015912000E-002 0.0000000000000E+000 0.1866637911000E+001 0.0000000000000E+000 -0.1037989749000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.2578878872262E-003 -0.1001633274472E-003 +-0.2665643217809E+000 -0.9638156959228E+000 +-0.1458645198055E-002 0.7499744506805E-003 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.0000000000000E+000 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4572558526832E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.8062045589351E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.6058748941471E-002 0.3550651823520E-002 0.8779614146071E-003 +-0.2663360674700E-001 -0.2937524882741E-001 0.2537407641078E+001 + 0.1794531399826E+001 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0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1608386450000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3787224557000E-002 0.0000000000000E+000 0.6894820105000E-004 0.0000000000000E+000 0.1468246589000E-001 0.0000000000000E+000 + 0.6894820105000E-004 0.0000000000000E+000 0.3315942391000E-001 0.0000000000000E+000 -0.4315303640000E-003 0.0000000000000E+000 + 0.1468246589000E-001 0.0000000000000E+000 -0.4315303640000E-003 0.0000000000000E+000 0.6251922296000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3300825005000E-001 0.0000000000000E+000 0.5451848151000E-001 0.0000000000000E+000 0.1987901697000E-001 0.0000000000000E+000 + 0.5451848151000E-001 0.0000000000000E+000 0.7318112574000E-001 0.0000000000000E+000 -0.8862800342000E-001 0.0000000000000E+000 + 0.1987901697000E-001 0.0000000000000E+000 -0.8862800342000E-001 0.0000000000000E+000 0.1101548418000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.8659971566000E-002 0.0000000000000E+000 -0.1142163229000E+001 0.0000000000000E+000 -0.9992075656000E-002 0.0000000000000E+000 +-0.1142163229000E+001 0.0000000000000E+000 -0.3714807174000E-001 0.0000000000000E+000 0.1847899596000E+001 0.0000000000000E+000 +-0.9992075656000E-002 0.0000000000000E+000 0.1847899596000E+001 0.0000000000000E+000 0.1154602104000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.2543649420014E-003 0.1734230264502E-004 + 0.1232655196088E+000 -0.9923728963133E+000 +-0.1256911640448E-002 -0.3884729390262E-004 +! 6 Hopping Probabilities (diag) + 0.0000000000000E+000 + 0.0000000000000E+000 + 0.0000000000000E+000 +! 7 Ekin (a.u.) + 0.4814041185231E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2503998124874E-001 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. +-0.7276166655137E-002 0.3419449593370E-002 0.1163768971539E-003 +-0.2699820453845E-001 -0.3003506863873E-001 0.2538781085371E+001 + 0.1803117740354E+001 0.2882950877408E+000 -0.1006298517856E+001 + 0.1776025304766E+001 -0.1241875569327E+000 0.3433417470743E+001 +-0.1563377249294E+001 0.3698693296779E+000 0.3831266824397E+001 +-0.1607667652638E+001 -0.2170668796527E+000 -0.1273281064168E+001 +! 12 Velocities in a.u. +-0.2945474009516E-003 -0.3076026530590E-004 -0.1911975873536E-003 +-0.8863609775399E-004 -0.1610432782586E-003 0.3371637422272E-003 + 0.2055817813551E-002 0.3449405738850E-002 -0.1272969087595E-002 + 0.1634311720513E-002 -0.2224306882709E-002 0.1823184419024E-002 + 0.9323259679906E-003 0.3301919194418E-002 -0.4164068083383E-003 +-0.5996939272708E-004 -0.2243208049214E-002 -0.1871775794316E-002 +! 0 Step + 16 +! 1 Hamiltonian (MCH) in a.u. + 0.9657313300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1421099840000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1604606180000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3174475107000E-002 0.0000000000000E+000 -0.9567321112000E-003 0.0000000000000E+000 0.1566597738000E-001 0.0000000000000E+000 +-0.9567321112000E-003 0.0000000000000E+000 0.3452243480000E-001 0.0000000000000E+000 0.1149314543000E-002 0.0000000000000E+000 + 0.1566597738000E-001 0.0000000000000E+000 0.1149314543000E-002 0.0000000000000E+000 0.6592344504000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3394070380000E-001 0.0000000000000E+000 0.5461055795000E-001 0.0000000000000E+000 0.2038772562000E-001 0.0000000000000E+000 + 0.5461055795000E-001 0.0000000000000E+000 0.7522064879000E-001 0.0000000000000E+000 -0.8883688740000E-001 0.0000000000000E+000 + 0.2038772562000E-001 0.0000000000000E+000 -0.8883688740000E-001 0.0000000000000E+000 0.1127644106000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.9569158460000E-002 0.0000000000000E+000 -0.1130734642000E+001 0.0000000000000E+000 -0.1112862808000E-001 0.0000000000000E+000 +-0.1130734642000E+001 0.0000000000000E+000 -0.4163491956000E-001 0.0000000000000E+000 0.1828964438000E+001 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0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.2519476150000E-002 0.0000000000000E+000 -0.1985800244000E-002 0.0000000000000E+000 0.1665649880000E-001 0.0000000000000E+000 +-0.1985800244000E-002 0.0000000000000E+000 0.3583871798000E-001 0.0000000000000E+000 0.2727470449000E-002 0.0000000000000E+000 + 0.1665649880000E-001 0.0000000000000E+000 0.2727470449000E-002 0.0000000000000E+000 0.6929582062000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3487923828000E-001 0.0000000000000E+000 0.5468846175000E-001 0.0000000000000E+000 0.2087257744000E-001 0.0000000000000E+000 + 0.5468846175000E-001 0.0000000000000E+000 0.7719850001000E-001 0.0000000000000E+000 -0.8904753631000E-001 0.0000000000000E+000 + 0.2087257744000E-001 0.0000000000000E+000 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0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3582592355000E-001 0.0000000000000E+000 0.5475373034000E-001 0.0000000000000E+000 0.2133118979000E-001 0.0000000000000E+000 + 0.5475373034000E-001 0.0000000000000E+000 0.7910932135000E-001 0.0000000000000E+000 -0.8926410976000E-001 0.0000000000000E+000 + 0.2133118979000E-001 0.0000000000000E+000 -0.8926410976000E-001 0.0000000000000E+000 0.1175524817000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1127349987000E-001 0.0000000000000E+000 -0.1106818012000E+001 0.0000000000000E+000 -0.1335363950000E-001 0.0000000000000E+000 +-0.1106818012000E+001 0.0000000000000E+000 -0.5036954035000E-001 0.0000000000000E+000 0.1790739145000E+001 0.0000000000000E+000 +-0.1335363950000E-001 0.0000000000000E+000 0.1790739145000E+001 0.0000000000000E+000 0.7839099910000E-002 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.6395210093658E-004 0.2143706923261E-003 + 0.9783444898124E+000 -0.2069762050108E+000 + 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0.9567171672988E-003 0.3630095705450E-002 -0.4154632564235E-003 + 0.2027843505978E-004 -0.2524406053582E-002 -0.1872165606158E-002 +! 0 Step + 19 +! 1 Hamiltonian (MCH) in a.u. + 0.9709152300000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1414300210000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1592723620000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.1118281039000E-002 0.0000000000000E+000 -0.4045563748000E-002 0.0000000000000E+000 0.1863421930000E-001 0.0000000000000E+000 +-0.4045563748000E-002 0.0000000000000E+000 0.3829868037000E-001 0.0000000000000E+000 0.5866200666000E-002 0.0000000000000E+000 + 0.1863421930000E-001 0.0000000000000E+000 0.5866200666000E-002 0.0000000000000E+000 0.7584615238000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3678300292000E-001 0.0000000000000E+000 0.5480861693000E-001 0.0000000000000E+000 0.2176139498000E-001 0.0000000000000E+000 + 0.5480861693000E-001 0.0000000000000E+000 0.8094862739000E-001 0.0000000000000E+000 -0.8949177404000E-001 0.0000000000000E+000 + 0.2176139498000E-001 0.0000000000000E+000 -0.8949177404000E-001 0.0000000000000E+000 0.1197016402000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1207378343000E-001 0.0000000000000E+000 -0.1094381499000E+001 0.0000000000000E+000 -0.1443907429000E-001 0.0000000000000E+000 +-0.1094381499000E+001 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+-0.1607806128064E+001 -0.2572738608989E+000 -0.1304258156452E+001 +! 12 Velocities in a.u. +-0.2909129915657E-003 -0.2236651245581E-004 -0.2439147539186E-003 +-0.8535018866795E-004 -0.1737095637268E-003 0.3706868190283E-003 + 0.1812326485722E-002 0.3839781766760E-002 -0.1229282555821E-002 + 0.1650142704070E-002 -0.2630012745029E-002 0.1998062655598E-002 + 0.9631574069982E-003 0.3739935225437E-002 -0.4107829249538E-003 + 0.5446046340229E-004 -0.2615021930308E-002 -0.1867423700226E-002 +! 0 Step + 20 +! 1 Hamiltonian (MCH) in a.u. + 0.9729534000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1412136380000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1588578260000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. + 0.3913225457000E-003 0.0000000000000E+000 -0.5071165699000E-002 0.0000000000000E+000 0.1961050640000E-001 0.0000000000000E+000 +-0.5071165699000E-002 0.0000000000000E+000 0.3942972435000E-001 0.0000000000000E+000 0.7421096902000E-002 0.0000000000000E+000 + 0.1961050640000E-001 0.0000000000000E+000 0.7421096902000E-002 0.0000000000000E+000 0.7898050626000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3775261215000E-001 0.0000000000000E+000 0.5485515272000E-001 0.0000000000000E+000 0.2216116564000E-001 0.0000000000000E+000 + 0.5485515272000E-001 0.0000000000000E+000 0.8271232223000E-001 0.0000000000000E+000 -0.8973524958000E-001 0.0000000000000E+000 + 0.2216116564000E-001 0.0000000000000E+000 -0.8973524958000E-001 0.0000000000000E+000 0.1216701497000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1284388559000E-001 0.0000000000000E+000 -0.1081662284000E+001 0.0000000000000E+000 -0.1550405750000E-001 0.0000000000000E+000 +-0.1081662284000E+001 0.0000000000000E+000 -0.5882708415000E-001 0.0000000000000E+000 0.1752426448000E+001 0.0000000000000E+000 +-0.1550405750000E-001 0.0000000000000E+000 0.1752426448000E+001 0.0000000000000E+000 0.1271143821000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.1036183684400E-003 0.1650628268030E-003 + 0.7875262045912E+000 0.6162780988065E+000 + 0.1468078271336E-002 -0.1260467073581E-002 +! 6 Hopping Probabilities (diag) + 0.7685960947768E-007 + 0.0000000000000E+000 + 0.1337681833676E-005 +! 7 Ekin (a.u.) + 0.5947213978931E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.7324650132217E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1332827169343E-001 0.2890556818597E-002 -0.4525134639729E-002 +-0.2880532988520E-001 -0.3352466410116E-001 0.2546199083686E+001 + 0.1842655595199E+001 0.3646942620264E+000 -0.1032137795259E+001 + 0.1810215564087E+001 -0.1754409755791E+000 0.3473464099077E+001 +-0.1543688200075E+001 0.4437752318733E+000 0.3822685829453E+001 +-0.1607506599049E+001 -0.2682702995845E+000 -0.1311966019979E+001 +! 12 Velocities in a.u. +-0.2887915157459E-003 -0.2009205111248E-004 -0.2560350310008E-003 +-0.8251038833741E-004 -0.1772169160376E-003 0.3772104379719E-003 + 0.1729840584053E-002 0.3930449762797E-002 -0.1208101927399E-002 + 0.1629947041169E-002 -0.2726942260312E-002 0.2029703702588E-002 + 0.9690346167827E-003 0.3849773043132E-002 -0.4041424125286E-003 + 0.9219175111524E-004 -0.2703918406743E-002 -0.1860247436279E-002 +! 0 Step + 21 +! 1 Hamiltonian (MCH) in a.u. + 0.9751362000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1410021400000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1584337830000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3398985337000E-003 0.0000000000000E+000 -0.6090219012000E-002 0.0000000000000E+000 0.2057240279000E-001 0.0000000000000E+000 +-0.6090219012000E-002 0.0000000000000E+000 0.4048930532000E-001 0.0000000000000E+000 0.8962336957000E-002 0.0000000000000E+000 + 0.2057240279000E-001 0.0000000000000E+000 0.8962336957000E-002 0.0000000000000E+000 0.8199730314000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3873681888000E-001 0.0000000000000E+000 0.5489598199000E-001 0.0000000000000E+000 0.2252866649000E-001 0.0000000000000E+000 + 0.5489598199000E-001 0.0000000000000E+000 0.8439697840000E-001 0.0000000000000E+000 -0.9000014746000E-001 0.0000000000000E+000 + 0.2252866649000E-001 0.0000000000000E+000 -0.9000014746000E-001 0.0000000000000E+000 0.1234467321000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1358764829000E-001 0.0000000000000E+000 -0.1068688380000E+001 0.0000000000000E+000 -0.1654660672000E-001 0.0000000000000E+000 +-0.1068688380000E+001 0.0000000000000E+000 -0.6296606846000E-001 0.0000000000000E+000 0.1733377880000E+001 0.0000000000000E+000 +-0.1654660672000E-001 0.0000000000000E+000 0.1733377880000E+001 0.0000000000000E+000 0.1534546162000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.1549166741684E-003 0.9486250520057E-004 + 0.4414107439837E+000 0.8973031734726E+000 + 0.1777228122522E-002 -0.6151697174859E-003 +! 6 Hopping Probabilities (diag) + 0.5098984903846E-007 + 0.0000000000000E+000 + 0.8874624575629E-006 +! 7 Ekin (a.u.) + 0.6158730200034E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.5383335843897E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1451732418473E-001 0.2812264672745E-002 -0.5608200913796E-002 +-0.2913978828044E-001 -0.3426468618443E-001 0.2547771250267E+001 + 0.1849628208936E+001 0.3811276469836E+000 -0.1037084615251E+001 + 0.1816902551795E+001 -0.1869128315132E+000 0.3481915675269E+001 +-0.1539670414691E+001 0.4599176891948E+000 0.3821030723635E+001 +-0.1607043861335E+001 -0.2796306012088E+000 -0.1319639193373E+001 +! 12 Velocities in a.u. +-0.2862301920506E-003 -0.1775130152259E-004 -0.2676884812528E-003 +-0.7893610311024E-004 -0.1808496070900E-003 0.3830040837696E-003 + 0.1639556292255E-002 0.4018113437748E-002 -0.1183313154722E-002 + 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0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1065192818000E-002 0.0000000000000E+000 -0.7099669643000E-002 0.0000000000000E+000 0.2151638579000E-001 0.0000000000000E+000 +-0.7099669643000E-002 0.0000000000000E+000 0.4147554720000E-001 0.0000000000000E+000 0.1048662853000E-001 0.0000000000000E+000 + 0.2151638579000E-001 0.0000000000000E+000 0.1048662853000E-001 0.0000000000000E+000 0.8488303676000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.3973762892000E-001 0.0000000000000E+000 0.5493343098000E-001 0.0000000000000E+000 0.2286231622000E-001 0.0000000000000E+000 + 0.5493343098000E-001 0.0000000000000E+000 0.8599999897000E-001 0.0000000000000E+000 -0.9029149470000E-001 0.0000000000000E+000 + 0.2286231622000E-001 0.0000000000000E+000 -0.9029149470000E-001 0.0000000000000E+000 0.1250220295000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1430915441000E-001 0.0000000000000E+000 -0.1055488169000E+001 0.0000000000000E+000 -0.1756467357000E-001 0.0000000000000E+000 +-0.1055488169000E+001 0.0000000000000E+000 -0.6705207886000E-001 0.0000000000000E+000 0.1714473666000E+001 0.0000000000000E+000 +-0.1756467357000E-001 0.0000000000000E+000 0.1714473666000E+001 0.0000000000000E+000 0.1813141116000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.1642508191688E-003 0.1406344539969E-004 +-0.1092718141659E-002 0.9999978152907E+000 + 0.1765328408352E-002 0.1783827575609E-003 +! 6 Hopping Probabilities (diag) + 0.3190887692621E-007 + 0.0000000000000E+000 + 0.6040140292955E-006 +! 7 Ekin (a.u.) + 0.6365652365455E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.9405760733470E+000 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. +-0.1569490156531E-001 0.2743784180297E-002 -0.6738456552255E-002 +-0.2945799527404E-001 -0.3501997834244E-001 0.2549365866684E+001 + 0.1856211897105E+001 0.3979171279382E+000 -0.1041921753547E+001 + 0.1823448944659E+001 -0.1987725731395E+000 0.3490469024388E+001 +-0.1535630405760E+001 0.4765131468675E+000 0.3819414067322E+001 +-0.1606403961598E+001 -0.2913471209998E+000 -0.1327267701579E+001 +! 12 Velocities in a.u. +-0.2832509617295E-003 -0.1534656736612E-004 -0.2788532806673E-003 +-0.7467112120676E-004 -0.1846002620427E-003 0.3880748397597E-003 + 0.1541900610931E-002 0.4102672950744E-002 -0.1155163349821E-002 + 0.1562072134484E-002 -0.2914536232805E-002 0.2078992150373E-002 + 0.9798945566690E-003 0.4068842618986E-002 -0.3856328048164E-003 + 0.1778354477236E-003 -0.2876208623035E-002 -0.1838651646029E-002 +! 0 Step + 23 +! 1 Hamiltonian (MCH) in a.u. + 0.9799042700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1405925870000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1575564370000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.1774406354000E-002 0.0000000000000E+000 -0.8096126306000E-002 0.0000000000000E+000 0.2243996544000E-001 0.0000000000000E+000 +-0.8096126306000E-002 0.0000000000000E+000 0.4238871600000E-001 0.0000000000000E+000 0.1199020668000E-001 0.0000000000000E+000 + 0.2243996544000E-001 0.0000000000000E+000 0.1199020668000E-001 0.0000000000000E+000 0.8762844483000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4075697242000E-001 0.0000000000000E+000 0.5497041335000E-001 0.0000000000000E+000 0.2316078221000E-001 0.0000000000000E+000 + 0.5497041335000E-001 0.0000000000000E+000 0.8751965496000E-001 0.0000000000000E+000 -0.9061530040000E-001 0.0000000000000E+000 + 0.2316078221000E-001 0.0000000000000E+000 -0.9061530040000E-001 0.0000000000000E+000 0.1263883164000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1501258755000E-001 0.0000000000000E+000 -0.1042090341000E+001 0.0000000000000E+000 -0.1855664736000E-001 0.0000000000000E+000 +-0.1042090341000E+001 0.0000000000000E+000 -0.7109149100000E-001 0.0000000000000E+000 0.1695767525000E+001 0.0000000000000E+000 +-0.1855664736000E-001 0.0000000000000E+000 0.1695767525000E+001 0.0000000000000E+000 0.2107936599000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.1383488770686E-003 -0.5483890613347E-004 +-0.4509425271726E+000 0.8925513816126E+000 + 0.1393633882218E-002 0.9507920326156E-003 +! 6 Hopping Probabilities (diag) + 0.2568762883218E-007 + 0.0000000000000E+000 + 0.6019476727647E-006 +! 7 Ekin (a.u.) + 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a.u. + 0.9824723600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1403937860000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1571028070000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.2457503831000E-002 0.0000000000000E+000 -0.9075998403000E-002 0.0000000000000E+000 0.2334163604000E-001 0.0000000000000E+000 +-0.9075998403000E-002 0.0000000000000E+000 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0.0000000000000E+000 0.2419351734000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.8720037558347E-004 -0.1007478753560E-003 +-0.8092338077221E+000 0.5874843205385E+000 + 0.7002994651033E-003 0.1519666945961E-002 +! 6 Hopping Probabilities (diag) + 0.2555610108941E-007 + 0.0000000000000E+000 + 0.8419868862409E-006 +! 7 Ekin (a.u.) + 0.6767156210295E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.4735390144557E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.1800898662674E-001 0.2637287312361E-002 -0.9132187324271E-002 +-0.3003481097982E-001 -0.3657822068777E-001 0.2552610589643E+001 + 0.1868095873003E+001 0.4325118896901E+000 -0.1051214434636E+001 + 0.1835975025969E+001 -0.2236185386446E+000 0.3507806360859E+001 +-0.1527483580529E+001 0.5110559137599E+000 0.3816320667635E+001 +-0.1604539501078E+001 -0.3158166047441E+000 -0.1342351354316E+001 +! 12 Velocities in a.u. +-0.2761236575962E-003 -0.1035443905869E-004 -0.2996313462345E-003 +-0.6426009786142E-004 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0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3104743149000E-002 0.0000000000000E+000 -0.1003587388000E-001 0.0000000000000E+000 0.2422087329000E-001 0.0000000000000E+000 +-0.1003587388000E-001 0.0000000000000E+000 0.4400711757000E-001 0.0000000000000E+000 0.1491954055000E-001 0.0000000000000E+000 + 0.2422087329000E-001 0.0000000000000E+000 0.1491954055000E-001 0.0000000000000E+000 0.9268179476000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4285824655000E-001 0.0000000000000E+000 0.5505425003000E-001 0.0000000000000E+000 0.2364819518000E-001 0.0000000000000E+000 + 0.5505425003000E-001 0.0000000000000E+000 0.9030649852000E-001 0.0000000000000E+000 -0.9138360213000E-001 0.0000000000000E+000 + 0.2364819518000E-001 0.0000000000000E+000 -0.9138360213000E-001 0.0000000000000E+000 0.1284735791000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1638142933000E-001 0.0000000000000E+000 -0.1014812409000E+001 0.0000000000000E+000 -0.2045577072000E-001 0.0000000000000E+000 +-0.1014812409000E+001 0.0000000000000E+000 -0.7905360351000E-001 0.0000000000000E+000 0.1659150496000E+001 0.0000000000000E+000 +-0.2045577072000E-001 0.0000000000000E+000 0.1659150496000E+001 0.0000000000000E+000 0.2747446281000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) +-0.2518785242675E-004 -0.1134565561077E-003 +-0.9895371340503E+000 0.1442678607603E+000 +-0.1933990760831E-003 0.1730253463259E-002 +! 6 Hopping Probabilities (diag) + 0.2384051021264E-007 + 0.0000000000000E+000 + 0.1192576077497E-005 +! 7 Ekin (a.u.) + 0.6962549651180E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.4522196126402E+000 +! 10 Runtime (sec) + 3 +! 11 Geometry in a.u. +-0.1914238722992E-001 0.2599761690070E-002 -0.1039127075225E-001 +-0.3028850977215E-001 -0.3738199675678E-001 0.2554254855128E+001 + 0.1873342194639E+001 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0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1561650620000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.3706596325000E-002 0.0000000000000E+000 -0.1097205240000E-001 0.0000000000000E+000 0.2507819212000E-001 0.0000000000000E+000 +-0.1097205240000E-001 0.0000000000000E+000 0.4472284125000E-001 0.0000000000000E+000 0.1633744631000E-001 0.0000000000000E+000 + 0.2507819212000E-001 0.0000000000000E+000 0.1633744631000E-001 0.0000000000000E+000 0.9499153796000E-001 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4394313443000E-001 0.0000000000000E+000 0.5510709826000E-001 0.0000000000000E+000 0.2383576916000E-001 0.0000000000000E+000 + 0.5510709826000E-001 0.0000000000000E+000 0.9157451516000E-001 0.0000000000000E+000 -0.9184062005000E-001 0.0000000000000E+000 + 0.2383576916000E-001 0.0000000000000E+000 -0.9184062005000E-001 0.0000000000000E+000 0.1291866031000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1705442243000E-001 0.0000000000000E+000 -0.1000986057000E+001 0.0000000000000E+000 -0.2136075865000E-001 0.0000000000000E+000 +-0.1000986057000E+001 0.0000000000000E+000 -0.8299045084000E-001 0.0000000000000E+000 0.1641337639000E+001 0.0000000000000E+000 +-0.2136075865000E-001 0.0000000000000E+000 0.1641337639000E+001 0.0000000000000E+000 0.3091995978000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.2745859467402E-004 -0.9454291606790E-004 +-0.9405941384352E+000 -0.3395279204535E+000 +-0.1097919774535E-002 0.1497615988337E-002 +! 6 Hopping Probabilities (diag) + 0.1935902319137E-007 + 0.0000000000000E+000 + 0.1511928587774E-005 +! 7 Ekin (a.u.) + 0.7154937344760E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.1705719717670E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2025809286111E-001 0.2573029916687E-002 -0.1168876722782E-001 +-0.3051615487355E-001 -0.3820268560402E-001 0.2555909897674E+001 + 0.1878091603541E+001 0.4683700746966E+000 -0.1059920555361E+001 + 0.1847517242623E+001 -0.2499001862661E+000 0.3525331891854E+001 +-0.1519237664778E+001 0.5473817211119E+000 0.3813446273371E+001 +-0.1601812479397E+001 -0.3416113074297E+000 -0.1357139685720E+001 +! 12 Velocities in a.u. +-0.2675727230707E-003 -0.5133637892064E-005 -0.3182055074921E-003 +-0.5168300728238E-004 -0.2005962761141E-003 0.4012992387492E-003 + 0.1085974192781E-002 0.4408127680157E-002 -0.1013736282498E-002 + 0.1324777963864E-002 -0.3261613003071E-002 0.2124785747967E-002 + 0.1004362230063E-002 0.4499742085510E-002 -0.3331024233878E-003 + 0.3861947124034E-003 -0.3196627848951E-002 -0.1767303112595E-002 +! 0 Step + 27 +! 1 Hamiltonian (MCH) in a.u. + 0.9908030100000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 -0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1398162730000E+001 0.0000000000000E+000 -0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 -0.0000000000000E+000 0.0000000000000E+000 0.1556808660000E+001 -0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.4253866137000E-002 0.0000000000000E+000 -0.1188102889000E-001 0.0000000000000E+000 0.2591496879000E-001 -0.0000000000000E+000 +-0.1188102889000E-001 0.0000000000000E+000 0.4538620025000E-001 0.0000000000000E+000 0.1771889576000E-001 -0.0000000000000E+000 + 0.2591496879000E-001 -0.0000000000000E+000 0.1771889576000E-001 0.0000000000000E+000 0.9716401261000E-001 -0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4505255366000E-001 0.0000000000000E+000 0.5517118458000E-001 0.0000000000000E+000 0.2398545087000E-001 -0.0000000000000E+000 + 0.5517118458000E-001 0.0000000000000E+000 0.9276104842000E-001 0.0000000000000E+000 -0.9235475957000E-001 0.0000000000000E+000 + 0.2398545087000E-001 -0.0000000000000E+000 -0.9235475957000E-001 0.0000000000000E+000 0.1296790289000E+000 -0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1772430961000E-001 0.0000000000000E+000 -0.9870684671000E+000 0.0000000000000E+000 -0.2223533245000E-001 0.0000000000000E+000 +-0.9870684671000E+000 0.0000000000000E+000 -0.8690889941000E-001 0.0000000000000E+000 0.1623917417000E+001 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+-0.3088588237709E-001 -0.3989592515133E-001 0.2559241129416E+001 + 0.1886010210086E+001 0.5053781501953E+000 -0.1067959867478E+001 + 0.1857821831670E+001 -0.2775322750014E+000 0.3542910347406E+001 +-0.1510866141469E+001 0.5854556151389E+000 0.3810816855110E+001 +-0.1598131547164E+001 -0.3686592871699E+000 -0.1371558247831E+001 +! 12 Velocities in a.u. +-0.2577498036641E-003 0.2997244851370E-006 -0.3344296271110E-003 +-0.3737104140948E-004 -0.2090295797614E-003 0.4038280897692E-003 + 0.8245175051340E-003 0.4540131011699E-002 -0.9288765191941E-003 + 0.1160844183971E-002 -0.3419508824418E-002 0.2123438582857E-002 + 0.1021931328068E-002 0.4708393390484E-002 -0.3026169811522E-003 + 0.5066461284385E-003 -0.3343666876219E-002 -0.1718233930863E-002 +! 0 Step + 29 +! 1 Hamiltonian (MCH) in a.u. + 0.9967857600000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1394428800000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1546820970000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5149532410000E-002 0.0000000000000E+000 -0.1360286997000E-001 0.0000000000000E+000 0.2753628035000E-001 0.0000000000000E+000 +-0.1360286997000E-001 0.0000000000000E+000 0.4659409048000E-001 0.0000000000000E+000 0.2035552692000E-001 0.0000000000000E+000 + 0.2753628035000E-001 0.0000000000000E+000 0.2035552692000E-001 0.0000000000000E+000 0.1011370491000E+000 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4734859735000E-001 0.0000000000000E+000 0.5534424244000E-001 0.0000000000000E+000 0.2417089660000E-001 0.0000000000000E+000 + 0.5534424244000E-001 0.0000000000000E+000 0.9490052789000E-001 0.0000000000000E+000 -0.9358035555000E-001 0.0000000000000E+000 + 0.2417089660000E-001 0.0000000000000E+000 -0.9358035555000E-001 0.0000000000000E+000 0.1300080936000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1906564357000E-001 0.0000000000000E+000 -0.9590496414000E+000 0.0000000000000E+000 -0.2389450606000E-001 0.0000000000000E+000 +-0.9590496414000E+000 0.0000000000000E+000 -0.9473196726000E-001 0.0000000000000E+000 0.1590427408000E+001 0.0000000000000E+000 +-0.2389450606000E-001 0.0000000000000E+000 0.1590427408000E+001 0.0000000000000E+000 0.4218825726000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.4148889859907E-004 0.1457304890972E-004 + 0.2918899810927E+000 -0.9564494757578E+000 +-0.1835069307168E-002 -0.1126875046905E-002 +! 6 Hopping Probabilities (diag) + 0.3877492752754E-008 + 0.0000000000000E+000 + 0.1769451622982E-005 +! 7 Ekin (a.u.) + 0.7718169229085E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2825640041123E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2348589821749E-001 0.2559793565865E-002 -0.1578743736181E-001 +-0.3102483311503E-001 -0.4076889588110E-001 0.2560911869095E+001 + 0.1889138664920E+001 0.5242767012881E+000 -0.1071708226932E+001 + 0.1862437341091E+001 -0.2918264332709E+000 0.3551679761948E+001 +-0.1506620317696E+001 0.6051331892147E+000 0.3809597808444E+001 +-0.1595907492303E+001 -0.3826296538211E+000 -0.1378606541154E+001 +! 12 Velocities in a.u. +-0.2524054825936E-003 0.3091784391555E-005 -0.3416212620235E-003 +-0.2970209540040E-004 -0.2133076777752E-003 0.4041193542109E-003 + 0.6867720804159E-003 0.4600723497094E-002 -0.8836368149973E-003 + 0.1068846725744E-002 -0.3494230385009E-002 0.2117212078055E-002 + 0.1032954101165E-002 0.4810231536429E-002 -0.2871637727571E-003 + 0.5704194916129E-003 -0.3413681945255E-002 -0.1690538806984E-002 +! 0 Step + 30 +! 1 Hamiltonian (MCH) in a.u. + 0.9998787700000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1392585630000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1541678360000E+001 0.0000000000000E+000 +! 2 U matrix + 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 + 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.0000000000000E+000 0.1000000000000E+001 0.0000000000000E+000 +! 3 Dipole moments X (MCH) in a.u. +-0.5481148070000E-002 0.0000000000000E+000 -0.1440897374000E-001 0.0000000000000E+000 0.2832716090000E-001 0.0000000000000E+000 +-0.1440897374000E-001 0.0000000000000E+000 0.4716044820000E-001 0.0000000000000E+000 0.2160269022000E-001 0.0000000000000E+000 + 0.2832716090000E-001 0.0000000000000E+000 0.2160269022000E-001 0.0000000000000E+000 0.1029634306000E+000 0.0000000000000E+000 +! 3 Dipole moments Y (MCH) in a.u. + 0.4853644562000E-001 0.0000000000000E+000 0.5545842014000E-001 0.0000000000000E+000 0.2420698255000E-001 0.0000000000000E+000 + 0.5545842014000E-001 0.0000000000000E+000 0.9586075278000E-001 0.0000000000000E+000 -0.9430498325000E-001 0.0000000000000E+000 + 0.2420698255000E-001 0.0000000000000E+000 -0.9430498325000E-001 0.0000000000000E+000 0.1298509646000E+000 0.0000000000000E+000 +! 3 Dipole moments Z (MCH) in a.u. +-0.1974130705000E-001 0.0000000000000E+000 -0.9449878274000E+000 0.0000000000000E+000 -0.2468119256000E-001 0.0000000000000E+000 +-0.9449878274000E+000 0.0000000000000E+000 -0.9866097469000E-001 0.0000000000000E+000 0.1574437694000E+001 0.0000000000000E+000 +-0.2468119256000E-001 0.0000000000000E+000 0.1574437694000E+001 0.0000000000000E+000 0.4623201116000E-001 0.0000000000000E+000 +! 5 Coefficients (diag) + 0.1345542028408E-004 0.2147410304375E-004 + 0.7300928553300E+000 -0.6833443936501E+000 +-0.1074776524622E-002 -0.1925221113133E-002 +! 6 Hopping Probabilities (diag) + 0.1163460816726E-008 + 0.0000000000000E+000 + 0.1742692603770E-005 +! 7 Ekin (a.u.) + 0.7902502063246E-001 +! 8 states (diag, MCH) + 2 2 +! 9 Random number + 0.2954202143812E+000 +! 10 Runtime (sec) + 2 +! 11 Geometry in a.u. +-0.2451804635012E-001 0.2578397410282E-002 -0.1721396602964E-001 +-0.3113146746275E-001 -0.4165961163914E-001 0.2562582499272E+001 + 0.1891688630343E+001 0.5434181961544E+000 -0.1075266019450E+001 + 0.1866659350073E+001 -0.3064235318921E+000 0.3560416038589E+001 +-0.1502325393148E+001 0.6252279311313E+000 0.3808442506137E+001 +-0.1593415162080E+001 -0.3968845474294E+000 -0.1385536087176E+001 +! 12 Velocities in a.u. +-0.2467946362259E-003 0.5932136148957E-005 -0.3481818608600E-003 +-0.2176436922226E-004 -0.2176061946942E-003 0.4037839576069E-003 + 0.5448363428426E-003 0.4657635426000E-002 -0.8367752535233E-003 + 0.9706680942849E-003 -0.3566024884303E-002 0.2107481256000E-002 + 0.1045812200923E-002 0.4910082899771E-002 -0.2719052280322E-003 + 0.6363552235438E-003 -0.3481288614907E-002 -0.1660818652205E-002 diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.lis b/tests/RESULTS/PYSCF_tsh_ddr/output.lis new file mode 100644 index 0000000..0b9f11f --- /dev/null +++ b/tests/RESULTS/PYSCF_tsh_ddr/output.lis @@ -0,0 +1,36 @@ +#=============================================================================================================================================================================== +# Step | Time | State | Energy | Angular | Gradient | Density | Expectation Value | Runtime | +# | | diag | MCH | kin | pot | tot | Momentum | RMS | Total | DM | S | | +# | [fs] | | | [eV] | [eV] | [eV] | [hbar] | [eV/Ang] | | [Debye] | | [sec] | +#=============================================================================================================================================================================== + 0 0.00000 2 2 0.351126 39.693726 40.044853 0.001117 2.631041 1.000000 0.150612 0.000000 3 + 1 0.10000 2 2 0.400313 39.644542 40.044855 0.001116 2.570809 1.000000 0.145138 0.000000 2 + 2 0.20000 2 2 0.453712 39.591104 40.044816 0.001116 2.505278 1.000000 0.141426 0.000000 2 + 3 0.30000 2 2 0.510838 39.533945 40.044783 0.001116 2.435442 1.000000 0.139604 0.000000 3 + 4 0.40000 2 2 0.571180 39.473571 40.044751 0.001116 2.362259 1.000000 0.139763 0.000000 2 + 5 0.50000 2 2 0.634217 39.410500 40.044717 0.001116 2.286746 1.000000 0.141866 0.000000 2 + 6 0.60000 2 2 0.699427 39.345303 40.044730 0.001116 2.210051 1.000000 0.145766 0.000000 2 + 7 0.70000 2 2 0.766300 39.278405 40.044706 0.001116 2.133107 1.000000 0.151256 0.000000 3 + 8 0.80000 2 2 0.834346 39.210337 40.044683 0.001116 2.057056 1.000000 0.158082 0.000000 2 + 9 0.90000 2 2 0.903103 39.141560 40.044663 0.001115 1.982959 1.000000 0.165989 0.000000 2 + 10 1.00000 2 2 0.972146 39.072500 40.044646 0.001115 1.911836 1.000000 0.174739 0.000000 2 + 11 1.10000 2 2 1.041094 39.003538 40.044632 0.001114 1.844632 1.000000 0.184126 0.000000 3 + 12 1.20000 2 2 1.109611 38.935011 40.044622 0.001114 1.782210 1.000000 0.193974 0.000000 2 + 13 1.30000 2 2 1.177410 38.867115 40.044525 0.001113 1.725195 1.000000 0.204149 0.000000 2 + 14 1.40000 2 2 1.244256 38.800258 40.044514 0.001113 1.674399 1.000000 0.214514 0.000000 2 + 15 1.50000 2 2 1.309967 38.734539 40.044506 0.001114 1.630133 1.000000 0.224984 0.000000 3 + 16 1.60000 2 2 1.374407 38.670093 40.044501 0.001114 1.592629 1.000000 0.235484 0.000000 2 + 17 1.70000 2 2 1.437489 38.607010 40.044499 0.001114 1.561925 1.000000 0.245955 0.000000 2 + 18 1.80000 2 2 1.499167 38.545331 40.044498 0.001114 1.537858 1.000000 0.256348 0.000000 3 + 19 1.90000 2 2 1.559435 38.485066 40.044501 0.001114 1.520096 1.000000 0.266628 0.000000 2 + 20 2.00000 2 2 1.618319 38.426185 40.044504 0.001114 1.508153 1.000000 0.276766 0.000000 2 + 21 2.10000 2 2 1.675876 38.368634 40.044509 0.001114 1.501430 1.000000 0.286744 0.000000 2 + 22 2.20000 2 2 1.732182 38.312333 40.044515 0.001114 1.499255 1.000000 0.296549 0.000000 3 + 23 2.30000 2 2 1.787333 38.257189 40.044522 0.001114 1.500917 1.000000 0.306178 0.000000 2 + 24 2.40000 2 2 1.841437 38.203092 40.044529 0.001114 1.505712 1.000000 0.315632 0.000000 2 + 25 2.50000 2 2 1.894606 38.149930 40.044536 0.001114 1.512962 1.000000 0.324920 0.000000 3 + 26 2.60000 2 2 1.946957 38.097585 40.044543 0.001114 1.522042 1.000000 0.334058 0.000000 2 + 27 2.70000 2 2 1.998605 38.045943 40.044548 0.001114 1.532390 1.000000 0.343067 0.000000 2 + 28 2.80000 2 2 2.049659 37.994894 40.044554 0.001114 1.543524 1.000000 0.351975 0.000000 3 + 29 2.90000 2 2 2.100221 37.944337 40.044558 0.001114 1.555032 1.000000 0.360814 0.000000 2 + 30 3.00000 2 2 2.150380 37.894182 40.044562 0.001114 1.566583 1.000000 0.369624 0.000000 2 diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.log b/tests/RESULTS/PYSCF_tsh_ddr/output.log new file mode 100644 index 0000000..e7a4390 --- /dev/null +++ b/tests/RESULTS/PYSCF_tsh_ddr/output.log @@ -0,0 +1,310 @@ + + ,._gz, ,._\ + .g@@@p ._Q@$+ + ,.Q@@@@@f ._Q@@@+ + .g@@@@@@@I ._g@@@@F! + ,,_zQ@@@@@@@@Q_, ,_zQ@@@@$+ + .__ggQ@@@@@@@@@@@@@@@@@L_. , _Q@@@@@@v + , __zg@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@QQz_z_zzQ@@L, .zQ@@@@@@F` + .__gQ@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@Q\__zQ@@@@@@$+ + G@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@D + =4A@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@A@$@@@@@L, + =vVAA@$@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@p=VX@@@B* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Program SHARC started >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + + Version: 3.0 (January 26, 2023) + + Print level: 1 + + ============================================================= + Input File + ============================================================= + printlevel 1 + geomfile "geom" + veloc external + velocfile "veloc" + nstates 3 + actstates 3 + state 2 mch + coeff auto + rngseed -15157 + ezero -78.0559336700 + tmax 3.000000 + stepsize 0.100000 + nsubsteps 200 + integrator fvv + method tsh + surf diagonal + coupling nacdr + nogradcorrect + ekincorrect parallel_vel + reflect_frustrated none + decoherence_scheme edc + decoherence_param 0.1 + hopping_procedure sharc + grad_select + eselect 0.001000 + select_directly + nospinorbit + output_format ascii + output_dat_steps 1 + nophases_from_interface + + ============================================================= + Restart + ============================================================= + NO RESTART requested. Setting up the initial data from input files... + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Initializing Dynamics >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Fri Jul 26 14:07:50 2024 + + ============================================================= + Number of States and Atoms + ============================================================= + + ============================================================= + Allocation + ============================================================= + + ============================================================= + Simulation Time + ============================================================= +Using fixed stepsize Velocity-Verlet integrator +Found nsteps= 30 and stepsize= 0.100 fs. + + + Warning! Requested writing overlaps but no overlap calculated. Writing of overlap disabled. + ============================================================= + Dynamics options + ============================================================= + + + ============================================================= + Geometry + ============================================================= + + ============================================================= + Initial State and Coefficients + ============================================================= + + ============================================================= + Laser Field + ============================================================= + + ============================================================= + Thermostat + ============================================================= + + ============================================================= + Finalizing Input + ============================================================= +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 1 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:53 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 2 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:55 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 3 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:07:57 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 4 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:00 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 5 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:02 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 6 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:04 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 7 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:06 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 8 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:09 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 9 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 0.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:11 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 10 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:13 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 11 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:15 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 12 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:18 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 13 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:20 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 14 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:22 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 15 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:24 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 16 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:27 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 17 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:29 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 18 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:31 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 19 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 1.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:34 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 20 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:36 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 21 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.10000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:38 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 22 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.20000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:40 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 23 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.30000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:43 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 24 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.40000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:45 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 25 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.50000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:47 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 26 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.60000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:50 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 27 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.70000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:52 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 28 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.80000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:54 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 29 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 2.90000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:57 2024 + +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Entering timestep 30 >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<< Trajectory time in fs 3.00000 >>>>>>>>>>>>>>>>>>>>>>>>>>>> +<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<============================>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> + Start time: Fri Jul 26 14:08:59 2024 + +Total wallclock time: 0 days 0 h 1 min 11 sec + ------------------------------------------------------------------------------------------ + SHARC fun fact #7: SHARC is a rather sophisticated random number generator. + ------------------------------------------------------------------------------------------ diff --git a/tests/RESULTS/PYSCF_tsh_ddr/output.xyz b/tests/RESULTS/PYSCF_tsh_ddr/output.xyz new file mode 100644 index 0000000..e8aa172 --- /dev/null +++ b/tests/RESULTS/PYSCF_tsh_ddr/output.xyz @@ -0,0 +1,248 @@ + 6 + t= 0.00000 2 2 +C 0.005019373 0.003213042 0.002542141 +C -0.012651225 -0.011141069 1.335790852 +H 0.889680133 0.066533038 -0.496955701 +H 0.903482207 -0.019334209 1.775644606 +H -0.853813407 0.112995199 2.037204937 +H -0.848477803 -0.065796365 -0.616050593 + 6 + t= 0.10000 2 2 +C 0.004524927 0.003099156 0.002629078 +C -0.012626301 -0.011434678 1.336035243 +H 0.892976870 0.070529799 -0.498523418 +H 0.904255449 -0.020767491 1.776975155 +H -0.852402458 0.117011780 2.036969185 +H -0.848368248 -0.067524378 -0.619522674 + 6 + t= 0.20000 2 2 +C 0.004010374 0.002987791 0.002678473 +C -0.012626252 -0.011730405 1.336325070 +H 0.896523705 0.074772640 -0.500260861 +H 0.905322553 -0.022432293 1.778533478 +H -0.850928063 0.121226703 2.036653007 +H -0.848330490 -0.069470074 -0.623066387 + 6 + t= 0.30000 2 2 +C 0.003477079 0.002878985 0.002690520 +C -0.012650184 -0.012028506 1.336658751 +H 0.900297481 0.079263919 -0.502155936 +H 0.906674951 -0.024331000 1.780316287 +H -0.849392682 0.125644170 2.036260465 +H -0.848357285 -0.071635062 -0.626678037 + 6 + t= 0.40000 2 2 +C 0.002926470 0.002772795 0.002665467 +C -0.012697028 -0.012329239 1.337034649 +H 0.904274088 0.084005412 -0.504196121 +H 0.908302169 -0.026465701 1.782319340 +H -0.847798980 0.130268249 2.035795960 +H -0.848441064 -0.074020686 -0.630353797 + 6 + t= 0.50000 2 2 +C 0.002360010 0.002669300 0.002603618 +C -0.012765554 -0.012632875 1.337451089 +H 0.908428694 0.088998280 -0.506368574 +H 0.910191928 -0.028838127 1.784537483 +H -0.846149806 0.135102839 2.035264197 +H -0.848573967 -0.076627988 -0.634089708 + 6 + t= 0.60000 2 2 +C 0.001779192 0.002568593 0.002505328 +C -0.012854383 -0.012939692 1.337906362 +H 0.912735957 0.094243048 -0.508660245 +H 0.912330281 -0.031449619 1.786964703 +H -0.844448163 0.140151644 2.034670144 +H -0.848747881 -0.079457668 -0.637881682 + 6 + t= 0.70000 2 2 +C 0.001185518 0.002470786 0.002370999 +C -0.012962001 -0.013249978 1.338398742 +H 0.917170227 0.099739599 -0.511057968 +H 0.914701749 -0.034301099 1.789594184 +H -0.842697178 0.145418153 2.034018990 +H -0.848954471 -0.082510072 -0.641725487 + 6 + t= 0.80000 2 2 +C 0.000580494 0.002376002 0.002201080 +C -0.013086778 -0.013564027 1.338926491 +H 0.921705727 0.105487171 -0.513548570 +H 0.917289482 -0.037393049 1.792418380 +H -0.840900072 0.150905621 2.033316111 +H -0.849185220 -0.085785172 -0.645616763 + 6 + t= 0.90000 2 2 +C -0.000034388 0.002284376 0.001996065 +C -0.013226981 -0.013882143 1.339487862 +H 0.926316729 0.111484375 -0.516118946 +H 0.920075423 -0.040725502 1.795429081 +H -0.839060128 0.156617062 2.032567025 +H -0.849431469 -0.089282564 -0.649551012 + 6 + t= 1.00000 2 2 +C -0.000657653 0.002196054 0.001756487 +C -0.013380795 -0.014204634 1.340081111 +H 0.930977708 0.117729211 -0.518756145 +H 0.923040470 -0.044298042 1.798617492 +H -0.837180659 0.162555242 2.031777355 +H -0.849684453 -0.093001472 -0.653523607 + 6 + t= 1.10000 2 2 +C -0.001287855 0.002111187 0.001482920 +C -0.013546337 -0.014531815 1.340704502 +H 0.935663476 0.124219100 -0.521447440 +H 0.926164651 -0.048109812 1.801974311 +H -0.835264966 0.168722675 2.030952784 +H -0.849935341 -0.096940756 -0.657529790 + 6 + t= 1.20000 2 2 +C -0.001923581 0.002029935 0.001175976 +C -0.013721677 -0.014864007 1.341356306 +H 0.940349302 0.130950916 -0.524180391 +H 0.929427291 -0.052159521 1.805489805 +H -0.833316307 0.175121625 2.030099016 +H -0.850175274 -0.101098922 -0.661564686 + 6 + t= 1.30000 2 2 +C -0.002563457 0.001952459 0.000836304 +C -0.013904855 -0.015201531 1.342034806 +H 0.945011021 0.137921020 -0.526942904 +H 0.932807177 -0.056445463 1.809153895 +H -0.831337856 0.181754103 2.029221738 +H -0.850395399 -0.105474143 -0.665623307 + 6 + t= 1.40000 2 2 +C -0.003206152 0.001878924 0.000464597 +C -0.014093898 -0.015544712 1.342738299 +H 0.949625121 0.145125294 -0.529723277 +H 0.936282724 -0.060965526 1.812956235 +H -0.829332664 0.188621865 2.028326587 +H -0.850586912 -0.110064266 -0.669700576 + 6 + t= 1.50000 2 2 +C -0.003850382 0.001809495 0.000061584 +C -0.014286835 -0.015893874 1.343465094 +H 0.954168817 0.152559190 -0.532510243 +H 0.939832117 -0.065717225 1.816886281 +H -0.827303613 0.195726420 2.027419093 +H -0.850741085 -0.114866846 -0.673791322 + 6 + t= 1.60000 2 2 +C -0.004494909 0.001744336 -0.000371965 +C -0.014481715 -0.016249338 1.344213519 +H 0.958620111 0.160217764 -0.535293004 +H 0.943433463 -0.070697719 1.820933365 +H -0.825253381 0.203069024 2.026504648 +H -0.850849301 -0.119879159 -0.677890311 + 6 + t= 1.70000 2 2 +C -0.005138548 0.001683611 -0.000835238 +C -0.014676621 -0.016611424 1.344981914 +H 0.962957842 0.168095706 -0.538061257 +H 0.947064918 -0.075903829 1.825086762 +H -0.823184397 0.210650673 2.025588470 +H -0.850903089 -0.125098222 -0.681992253 + 6 + t= 1.80000 2 2 +C -0.005780162 0.001627479 -0.001327378 +C -0.014869684 -0.016980442 1.345768633 +H 0.967161727 0.176187378 -0.540805218 +H 0.950704818 -0.081332054 1.829335756 +H -0.821098799 0.218472092 2.024675558 +H -0.850894144 -0.130520808 -0.686091826 + 6 + t= 1.90000 2 2 +C -0.006418664 0.001576097 -0.001847481 +C -0.015059097 -0.017356699 1.346572045 +H 0.971212383 0.184486844 -0.543515636 +H 0.954331783 -0.086978595 1.833669696 +H -0.818998393 0.226533730 2.023770659 +H -0.850814363 -0.136143464 -0.690183694 + 6 + t= 2.00000 2 2 +C -0.007053018 0.001529617 -0.002394598 +C -0.015243124 -0.017740488 1.347390530 +H 0.975091349 0.192987892 -0.546183800 +H 0.957924824 -0.092839366 1.838078044 +H -0.816884616 0.234835740 2.022878226 +H -0.850655859 -0.141962529 -0.694262519 + 6 + t= 2.10000 2 2 +C -0.007682237 0.001488186 -0.002967732 +C -0.015420112 -0.018132091 1.348222484 +H 0.978781097 0.201684065 -0.548801544 +H 0.961463425 -0.098910011 1.842550426 +H -0.814758496 0.243377960 2.022002381 +H -0.850410988 -0.147974142 -0.698322988 + 6 + t= 2.20000 2 2 +C -0.008305384 0.001451948 -0.003565838 +C -0.015588500 -0.018531774 1.349066319 +H 0.982265035 0.210568676 -0.551361248 +H 0.964927627 -0.105185916 1.847076663 +H -0.812620615 0.252159898 2.021146884 +H -0.850072368 -0.154174257 -0.702359821 + 6 + t= 2.30000 2 2 +C -0.008921568 0.001421039 -0.004187822 +C -0.015746827 -0.018939788 1.349920460 +H 0.985527502 0.219634829 -0.553855826 +H 0.968298088 -0.111662222 1.851646812 +H -0.810471082 0.261180703 2.020315090 +H -0.849632890 -0.160558655 -0.706367792 + 6 + t= 2.40000 2 2 +C -0.009529945 0.001395592 -0.004832545 +C -0.015893738 -0.019356361 1.350783353 +H 0.988553764 0.228875436 -0.556278723 +H 0.971556144 -0.118333835 1.856251187 +H -0.808309501 0.270439143 2.019509927 +H -0.849085738 -0.167122950 -0.710341746 + 6 + t= 2.50000 2 2 +C -0.010129715 0.001375735 -0.005498824 +C -0.016027989 -0.019781701 1.351653460 +H 0.991329998 0.238283227 -0.558623896 +H 0.974683850 -0.125195434 1.860880384 +H -0.806134947 0.279933578 2.018733859 +H -0.848424396 -0.173862601 -0.714276606 + 6 + t= 2.60000 2 2 +C -0.010720121 0.001361589 -0.006185429 +C -0.016148454 -0.020215991 1.352529271 +H 0.993843277 0.247850770 -0.560885803 +H 0.977664022 -0.132241484 1.865525298 +H -0.803945950 0.289661933 2.017988863 +H -0.847642660 -0.180772919 -0.718167394 + 6 + t= 2.70000 2 2 +C -0.011300448 0.001353273 -0.006891095 +C -0.016254122 -0.020659386 1.353409298 +H 0.996081550 0.257570472 -0.563059380 +H 0.980480260 -0.139466239 1.870177135 +H -0.801740478 0.299621671 2.017276408 +H -0.846734646 -0.187849071 -0.722009234 + 6 + t= 2.80000 2 2 +C -0.011870021 0.001350901 -0.007614515 +C -0.016344105 -0.021112014 1.354292083 +H 0.998033623 0.267434600 -0.565140024 +H 0.983116975 -0.146863755 1.874827416 +H -0.799515931 0.309809770 2.016597435 +H -0.845694795 -0.195086093 -0.725797368 + 6 + t= 2.90000 2 2 +C -0.012428202 0.001354584 -0.008354352 +C -0.016417635 -0.021573971 1.355176201 +H 0.999689130 0.277435283 -0.567123571 +H 0.985559398 -0.154427898 1.879467991 +H -0.797269138 0.320222693 2.015952343 +H -0.844517876 -0.202478893 -0.729527165 + 6 + t= 3.00000 2 2 +C -0.012974391 0.001364429 -0.009109239 +C -0.016474063 -0.022045317 1.356060260 +H 1.001038513 0.287564525 -0.569006273 +H 0.987793589 -0.162152350 1.884091029 +H -0.794996362 0.330856373 2.015340984 +H -0.843198991 -0.210022258 -0.733194122 From ccbb41d0683195ffaff39d9cfad032ed4da4f857 Mon Sep 17 00:00:00 2001 From: Sebastian Mai Date: Fri, 6 Dec 2024 14:52:34 +0100 Subject: [PATCH 3/3] reverted some small unwanted changes --- bin/setup_traj.py | 2 +- source/Makefile | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/bin/setup_traj.py b/bin/setup_traj.py index 8436bcf..ed8aca1 100755 --- a/bin/setup_traj.py +++ b/bin/setup_traj.py @@ -2642,7 +2642,7 @@ def check_MOLCAS_qmmm(filename): data = f.readlines() f.close() for line in data: - if 'qmmm' in line.lower(): + if 'qmmm' in re.sub('#.*$', '', line).strip().lower(): return True return False diff --git a/source/Makefile b/source/Makefile index 6e804f7..985d62d 100644 --- a/source/Makefile +++ b/source/Makefile @@ -29,13 +29,13 @@ # ======================================= #true, false # also implies NETCDF -USE_PYSHARC := true +USE_PYSHARC := false #intel, gnu USE_COMPILER := gnu #mkl,gnu -USE_LIBS := mkl +USE_LIBS := gnu #Static libraries COMP_STATIC := false @@ -84,7 +84,7 @@ ifeq ($(USE_COMPILER), gnu) EXTRAFLAGS := -ffree-line-length-none else ifeq ($(USE_COMPILER), intel) CC:=icc - F90:=ifx + F90:=ifort EXTRAFLAGS := -DIFORT endif