diff --git a/arc/job/adapters/gaussian.py b/arc/job/adapters/gaussian.py index 8f05d32450..35169500e1 100644 --- a/arc/job/adapters/gaussian.py +++ b/arc/job/adapters/gaussian.py @@ -267,17 +267,24 @@ def write_input_file(self) -> None: self.level.method = 'cbs-qb3' # Job type specific options - max_c = self.args['trsh'].split()[1] if 'max_cycles' in self.args['trsh'] else 100 + max_c = 100 + if 'trsh' in self.args and 'trsh' in self.args['trsh']: + for item in self.args['trsh']['trsh']: + match = re.search(r'maxcycle=(\d+)', item) + if match: + max_c = int(match.group(1)) + break + if self.job_type in ['opt', 'conformers', 'optfreq', 'composite']: - keywords = ['ts', 'calcfc', 'noeigentest', f'maxcycles={max_c}'] if self.is_ts else ['calcfc'] + keywords = ['ts', 'calcfc', 'noeigentest', f'maxcycle={max_c}'] if self.is_ts else ['calcfc'] if self.level.method in ['rocbs-qb3']: # There are no analytical 2nd derivatives (FC) for this method. - keywords = ['ts', 'noeigentest', 'maxcycles=100'] if self.is_ts else [] + keywords = ['ts', 'noeigentest', f'maxcycle={max_c}'] if self.is_ts else [] if self.fine: if self.level.method_type in ['dft', 'composite']: # Note that the Acc2E argument is not available in Gaussian03 input_dict['fine'] = f'integral=(grid=ultrafine, {integral_algorithm})' - # input_dict['trsh'] may have scf=(...) in it, so we need to add the tight and direct keywords to it + # input_dict['trsh'] may have scf=(...) in it, so we need to add the tight and direct keywords to it scf_start = input_dict['trsh'].find('scf=(') scf_end = input_dict['trsh'].find(')', scf_start) scf_fine_content = 'tight,direct' @@ -295,7 +302,7 @@ def write_input_file(self) -> None: if self.is_ts: keywords.extend(['tight', 'maxstep=5']) else: - keywords.extend(['tight', 'maxstep=5']) + keywords.extend(['tight', 'maxstep=5', f'maxcycle={max_c}']) input_dict['job_type_1'] = "opt" if self.level.method_type not in ['dft', 'composite', 'wavefunction']\ else f"opt=({', '.join(key for key in keywords)})" @@ -390,11 +397,17 @@ def write_input_file(self) -> None: #Fix SCF # This may be redundant due to additional fixes in the above code - terms = ['scf=\((.*?)\)', 'scf=(\w+)'] + terms = [r'scf=\((.*?)\)', r'scf=(\w+)'] input_dict, parameters = combine_parameters(input_dict, terms) if parameters: input_dict['trsh'] += f" scf=({','.join(parameters)})" + # Fix IRC + terms_irc = [r'irc=\((.*?)\)', r'irc=(\w+)'] + input_dict, parameters_irc = combine_parameters(input_dict, terms_irc) + if parameters_irc: + input_dict['job_type_1'] = f"irc=({','.join(parameters_irc)}) {input_dict['job_type_1']}" + # Remove double spaces input_dict['job_type_1'] = input_dict['job_type_1'].replace(' ', ' ') diff --git a/arc/job/adapters/gaussian_test.py b/arc/job/adapters/gaussian_test.py index 0c7bda2dc4..7243d0c1ec 100644 --- a/arc/job/adapters/gaussian_test.py +++ b/arc/job/adapters/gaussian_test.py @@ -439,6 +439,76 @@ def setUpClass(cls): args=args ) + # Gaussian MaxOptCycles error - Part 1 + # Intend to troubleshoot a MaxOptCycles error by adding opt=(maxcycle=200) to the input file + job_status = {'keywords': ['MaxOptCycles']} + ess_trsh_methods = [''] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_22 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian MaxOptCycles error - Part 2 + # Intend to troubleshoot a MaxOptCycles error by adding opt=(RFO) to the input file + job_status = {'keywords': ['MaxOptCycles']} + ess_trsh_methods = ['opt=(maxcycle=200)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_23 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + + # Gaussian MaxOptCycles error - Part 3 + # Intend to troubleshoot a MaxOptCycles error by adding opt=(GDIIS) and removing opt=(RFO) to the input file + job_status = {'keywords': ['MaxOptCycles']} + ess_trsh_methods = ['opt=(maxcycle=200)', 'opt=(RFO)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + + args = {'keyword': {}, 'block': {}} + if trsh_keyword: + args['trsh'] = {'trsh': trsh_keyword} + cls.job_24 = GaussianAdapter(execution_type='local', + job_type='opt', + level=Level(method='wb97xd'), + fine=True, + ess_trsh_methods=ess_trsh_methods, + project='test', + project_directory=os.path.join(ARC_PATH, 'arc', 'testing', 'test_GaussianAdapter'), + species=[spc_11], + testing=True, + args=args + ) + def test_set_cpu_and_mem(self): """Test assigning number of cpu's and memory""" @@ -625,7 +695,7 @@ def test_write_input_file(self): %mem=14336mb %NProcShared=8 -#P irc=(CalcAll, reverse, maxpoints=50, stepsize=7) wb97xd/def2tzvp IOp(2/9=2000) +#P irc=(CalcAll,maxpoints=50,reverse,stepsize=7) wb97xd/def2tzvp IOp(2/9=2000) IRC @@ -705,12 +775,21 @@ def test_gaussian_def2tzvp(self): def test_trsh_write_input_file(self): """Test writing a trsh input file - 1. Test with getting Acc2E14 as the trsh method and thus changing the input file integral algorithm, and is also 'fine' thus it will have direct and tight SCF (but not xqc) - 2. Test with getting Acc2E14 as the trsh method but also checkfile=None in ess_trsh_methods, thus it will have both changes in the input file - 3. Test with getting Acc2E14 as the trsh method but also checkfile=None in ess_trsh_methods and first SCF error thus it will have all three changes in the input file - 4. Test with getting Acc2E14 as the trsh method but also checkfile=None in ess_trsh_methods and first and second SCF error and also the input file already has the integral algorithm change thus it will have all four changes in the input file - 5. Test with getting Acc2E14 as the trsh method but also checkfile=None in ess_trsh_methods and first, second and third SCF error and also the input file already has the integral algorithm change and also the input file already has the scf algorithm change thus it will have all five changes in the input file - 6. Test with all previous errors but now include an internal coordinate error thus it will have all six changes in the input file + 10. Create an input file for a job with int=(Acc2E=14) included + 11. Create an input file for a job with guess=mix included (removal of Checkfile via ess_trsh_methods) + 12. Create an input file for a job with nosymm included, and also the first pass of SCF error troubleshooting + 13. Create an input file for a job with NDamp=30 included, and also the previous pass of SCF error troubleshooting + 14. Create an input file for a job with NoDIIS included, and also previous passes of SCF error troubleshooting + 15. Create an input file for an opt job that has an internal coordinate error and so includes 'cartesian' in the input file and also includes all previous passes of SCF error troubleshooting + 16. Create an input file for a job with all SCF troubleshooting methods included + 17. Create an input file for a job with MaxOptCycles error and SCF error + 18. Create an input file for a job with L502 error and InaccurateQuadrature + 19. Create an input file for a job with L502 error but had already been troubleshooted with L502 error + 20. Create an input file for a job with L502 error but had already been troubleshooted with L502 error and InaccurateQuadrature + 21. Create an input file for a job with L502 error but had already been troubleshooted with L502 error and InaccurateQuadrature + 22. Create an input file for a job with MaxOptCycles error - changes maxcycle to 200 from 100 + 23. Create an input file for a job with MaxOptCycles error - Add RFO to the input file + 24. Create an input file for a job with MaxOptCycles error - Add GDIIS and remove RFO from the input file """ self.job_10.write_input_file() with open(os.path.join(self.job_10.local_path, input_filenames[self.job_10.job_adapter]), 'r') as f: @@ -719,7 +798,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) uwb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) uwb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) anion @@ -737,7 +816,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) ethanol @@ -763,7 +842,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(direct,tight,xqc) ethanol @@ -789,7 +868,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,direct,tight,xqc) ethanol @@ -815,7 +894,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) ethanol @@ -841,7 +920,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,cartesian,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(calcfc,cartesian,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) ethanol @@ -868,7 +947,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(cartesian) integral=(grid=ultrafine, Acc2E=14) guess=INDO wb97xd IOp(2/9=2000) nosymm scf=(Fermi,NDamp=30,NoDIIS,NoVarAcc,Noincfock,direct,tight,xqc) ethanol @@ -921,7 +1000,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(direct,tight) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(direct,tight) ethanol @@ -947,7 +1026,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(NDamp=30,NoDIIS,direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) nosymm scf=(Fermi,NDamp=30,NoDIIS,NoVarAcc,Noincfock,direct,tight,xqc) ethanol @@ -973,7 +1052,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) ethanol @@ -1000,7 +1079,7 @@ def test_trsh_write_input_file(self): %mem=14336mb %NProcShared=8 -#P opt=(calcfc,maxstep=5,tight) guess=INDO wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) +#P opt=(calcfc,maxcycle=100,maxstep=5,tight) guess=INDO wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) int=grid=300590 scf=(NDamp=30,NoDIIS,NoVarAcc,direct,tight,xqc) ethanol @@ -1020,6 +1099,87 @@ def test_trsh_write_input_file(self): self.assertEqual(content_21, job_21_expected_input_file) + self.job_22.write_input_file() + with open(os.path.join(self.job_22.local_path, input_filenames[self.job_22.job_adapter]), 'r') as f: + content_22 = f.read() + job_22_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(calcfc,maxcycle=200,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + + self.assertEqual(content_22, job_22_expected_input_file) + + self.job_23.write_input_file() + with open(os.path.join(self.job_23.local_path, input_filenames[self.job_23.job_adapter]), 'r') as f: + content_23 = f.read() + job_23_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(RFO,calcfc,maxcycle=200,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + + self.assertEqual(content_23, job_23_expected_input_file) + + self.job_24.write_input_file() + with open(os.path.join(self.job_24.local_path, input_filenames[self.job_24.job_adapter]), 'r') as f: + content_24 = f.read() + job_24_expected_input_file = """%chk=check.chk +%mem=14336mb +%NProcShared=8 + +#P opt=(GDIIS,calcfc,maxcycle=200,maxstep=5,tight) guess=mix wb97xd integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight) + +ethanol + +0 1 +C 1.16582100 -0.40435500 0.00000000 +C 0.00000000 0.55180500 0.00000000 +O -1.18946000 -0.21419400 0.00000000 +H -1.94125800 0.37518500 0.00000000 +H 2.10540200 0.14511600 0.00000000 +H 1.13062400 -1.03878500 0.88303200 +H 1.13062400 -1.03878500 -0.88303200 +H 0.04768200 1.19305700 0.88359100 +H 0.04768200 1.19305700 -0.88359100 + + +""" + + self.assertEqual(content_24, job_24_expected_input_file) + @classmethod def tearDownClass(cls): diff --git a/arc/job/trsh.py b/arc/job/trsh.py index 815296b93b..04995c41f2 100644 --- a/arc/job/trsh.py +++ b/arc/job/trsh.py @@ -4,11 +4,11 @@ import math import os -import re from typing import List, Optional, Tuple, Union import numpy as np import pandas as pd +import re from arc.common import (check_torsion_change, convert_to_hours, @@ -18,19 +18,18 @@ get_number_with_ordinal_indicator, is_same_pivot, is_same_sequence_sublist, - is_str_float, + is_str_float ) from arc.exceptions import InputError, SpeciesError, TrshError from arc.imports import settings +from arc.level import Level from arc.job.local import execute_command from arc.job.ssh import SSHClient -from arc.level import Level from arc.species import ARCSpecies from arc.species.conformers import determine_smallest_atom_index_in_scan -from arc.species.converter import displace_xyz, ics_to_scan_constraints +from arc.species.converter import (displace_xyz, ics_to_scan_constraints) from arc.species.species import determine_rotor_symmetry from arc.species.vectors import calculate_dihedral_angle, calculate_distance - from arc.parser import (parse_1d_scan_coords, parse_normal_mode_displacement, parse_scan_args, @@ -38,6 +37,7 @@ parse_xyz_from_file, ) + logger = get_logger() @@ -92,14 +92,21 @@ def determine_ess_status(output_path: str, if 'termination' in line: if 'l9999.exe' in line or 'link 9999' in line: cycle_issue = False + neg_eigenvalues = False for j in range(i,len(reverse_lines)): if 'Number of steps exceeded' in reverse_lines[j]: - keywords = ['MaxOptCycles', 'GL9999', 'SCF'] + keywords = ['MaxOptCycles', 'GL9999'] error = 'Maximum optimization cycles reached.' cycle_issue = True line = 'Number of steps exceeded' break - if not cycle_issue: + elif "Wrong number of Negative eigenvalues" in reverse_lines[j]: + keywords = ['NegEigenvalues', 'GL9999'] + error = 'Wrong number of Negative eigenvalues' + neg_eigenvalues = True + line = 'Wrong number of Negative eigenvalues' + break + if not cycle_issue and not neg_eigenvalues: keywords = ['Unconverged', 'GL9999'] # GL stand for Gaussian Link error = 'Unconverged' elif 'l101.exe' in line: @@ -148,6 +155,22 @@ def determine_ess_status(output_path: str, elif 'l913.exe' in line: keywords = ['MaxOptCycles', 'GL913'] error = 'Maximum optimization cycles reached.' + elif 'l123.exe' in line: + delta_x = False + gs2_opt = False + for j in range(i + 1, len(reverse_lines)): + if 'Delta-x Convergence NOT Met' in reverse_lines[j]: + delta_x = True + keywords = ['DeltaX', 'GL123'] + error = 'Delta-x Convergence NOT Met' + line = 'Delta-x Convergence NOT Met' + break + elif 'GS2 Optimization Failure' in reverse_lines[j]: + gs2_opt = True + keywords = ['GS2Opt', 'GL123'] + error = 'GS2 Optimization Failure' + line = 'GS2 Optimization Failure' + break if any([keyword in ['GL301', 'GL401'] for keyword in keywords]): additional_info = forward_lines[len(forward_lines) - i - 2] if 'No data on chk file' in additional_info \ @@ -877,7 +900,6 @@ def trsh_ess_job(label: str, logger_phrase = f'Troubleshooting {job_type} job in {software} for {label}' logger_info = [] couldnt_trsh = True - fine = False attempted_ess_trsh_methods = ess_trsh_methods.copy() if ess_trsh_methods else None # Check if Checkfile removal is in the keywords. Removal occurs when: # - Basis Set Mismatch @@ -897,14 +919,12 @@ def trsh_ess_job(label: str, # Check if SCF is in the keyword ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - if 'scf=(maxcycle=512)' in ess_trsh_methods: - logger_info.append('using scf=(maxcycle=512)') - if 'scf=(NDamp=30)' in ess_trsh_methods: - logger_info.append('using scf=(NDamp=30)') - if 'scf=(qc)' in ess_trsh_methods: - logger_info.append('using scf=(qc)') - if 'scf=(NoDIIS)' in ess_trsh_methods: - logger_info.append('using scf=(NoDIIS)') + scf_list = [i for i in ess_trsh_methods if i.startswith('scf=')] + if scf_list: + formatted_string = f'using {scf_list[0]}' + for i in scf_list[1:]: + formatted_string += f', {i}' + logger_info.append(formatted_string) # Check if InaccurateQuadrature in the keyword ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_inaccurate_quadrature(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) @@ -918,14 +938,35 @@ def trsh_ess_job(label: str, ess_trsh_methods, trsh_keyword, fine, couldnt_trsh = trsh_keyword_unconverged(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh, fine) if fine: logger_info.append('using a fine grid') + + # Check if NegEigenvalues is in the keyword + ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_neg_eigen(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) # Troubleshoot by increasing opt max cycles #P opt=(calcfc,maxstep=5,tight,maxcycle=200) guess=mix wb97xd/def2tzvp integral=(grid=ultrafine, Acc2E=14) IOp(2/9=2000) scf=(direct,tight,maxcycle=512) iop(3/33=1) ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_opt_maxcycles(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - if 'opt=(maxcycle=200)' in ess_trsh_methods: - logger_info.append('using opt=(maxcycle=200)') + # print out any words that beging with 'opt=' + opt_list = [i for i in ess_trsh_methods if i.startswith('opt=')] + if opt_list: + formatted_string = f'using {opt_list[0]}' + for i in opt_list[1:]: + formatted_string += f', {i}' + logger_info.append(formatted_string) + + # Check for L123 errors + ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_l123(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) + irc_list = [i for i in ess_trsh_methods if i.startswith('irc=')] + if irc_list: + formatted_string = f'using {irc_list[0]}' + for i in irc_list[1:]: + formatted_string += f', {i}' + logger_info.append(formatted_string) + + # Remove qc from ess_trsh_methods if 'no_qc' is in the keywords + ess_trsh_methods, trsh_keyword, couldnt_trsh = trsh_keyword_no_qc(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) + if 'no_qc' in ess_trsh_methods: + logger_info.append('removed QC') - # Check if memory is in the keyword if 'Memory' in job_status['keywords'] and 'too high' not in job_status['error'] and server is not None: @@ -941,6 +982,7 @@ def trsh_ess_job(label: str, if attempted_ess_trsh_methods: if attempted_ess_trsh_methods == ess_trsh_methods: logger.info(f'{logger_phrase} was not successful. Already attempted all possible troubleshooting methods. Will not troubleshoot again.') + ess_trsh_methods.append("all_attempted") couldnt_trsh = True else: if logger_info: @@ -1765,7 +1807,7 @@ def trsh_keyword_cartesian(job_status, ess_trsh_methods, job_type, trsh_keyword: Check if the job requires change of cartesian coordinate """ if 'InternalCoordinateError' in job_status['keywords'] \ - and 'cartesian' not in ess_trsh_methods and job_type == 'opt': + and 'cartesian' not in ess_trsh_methods: ess_trsh_methods.append('cartesian') trsh_keyword.append('opt=(cartesian)') couldnt_trsh = False @@ -1781,7 +1823,7 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - Check if the job requires change of scf """ scf_pattern = r"scf=\((.*?)\)" # e.g., scf=(xqc,MaxCycle=1000), will match xqc,MaxCycle=1000 - if 'SCF' in job_status['keywords'] and 'scf=(qc)' not in ess_trsh_methods: + if 'SCF' in job_status['keywords'] and 'scf=(qc)' not in ess_trsh_methods and 'no_qc' not in ess_trsh_methods: # try both qc and nosymm ess_trsh_methods.append('scf=(qc)') couldnt_trsh = False @@ -1798,7 +1840,7 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - couldnt_trsh = False trsh_keyword.append('guess=INDO') # If we have attempted all scf methods above, then we will try last resort methods - if 'SCF' in job_status['keywords'] and 'scf=(maxcycle=128)' in ess_trsh_methods and 'scf=(qc)' in ess_trsh_methods and 'scf=(NDamp=30)' in ess_trsh_methods and 'scf=(NoDIIS)' in ess_trsh_methods and 'guess=INDO' in ess_trsh_methods \ + if 'SCF' in job_status['keywords'] and 'scf=(qc)' in ess_trsh_methods and 'scf=(NDamp=30)' in ess_trsh_methods and 'scf=(NoDIIS)' in ess_trsh_methods and 'guess=INDO' in ess_trsh_methods \ and 'scf=(Fermi)' not in ess_trsh_methods and 'scf=(Noincfock)' not in ess_trsh_methods and 'scf=(NoVarAcc)' not in ess_trsh_methods: # Uses Fermi broadening to help SCF convergence ess_trsh_methods.append('scf=(Fermi)') @@ -1806,6 +1848,9 @@ def trsh_keyword_scf(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) - ess_trsh_methods.append('scf=(Noincfock)') ess_trsh_methods.append('scf=(NoVarAcc)') couldnt_trsh = False + if 'no_qc' in ess_trsh_methods and 'scf=(qc)' in ess_trsh_methods: + ess_trsh_methods.remove('scf=(qc)') + couldnt_trsh = False if any('scf' in keyword for keyword in ess_trsh_methods): scf_list = [match for element in ess_trsh_methods for match in re.findall(scf_pattern, element)] if any(re.search(scf_pattern, element) for element in ess_trsh_methods) else [] @@ -1822,8 +1867,6 @@ def trsh_keyword_unconverged(job_status, ess_trsh_methods, trsh_keyword, couldnt ess_trsh_methods.append('fine') fine = True couldnt_trsh = False - else: - fine = False return ess_trsh_methods, trsh_keyword, fine, couldnt_trsh @@ -1845,11 +1888,34 @@ def trsh_keyword_opt_maxcycles(job_status, ess_trsh_methods, trsh_keyword, could """ Check if the job requires change of opt(maxcycle=200) """ - - if 'MaxOptCycles' in job_status['keywords'] and 'opt=(maxcycles=200)' not in ess_trsh_methods: + opt_pattern = r"opt=\((.*?)\)" + if 'MaxOptCycles' in job_status['keywords'] and 'opt=(maxcycle=200)' not in ess_trsh_methods: ess_trsh_methods.append('opt=(maxcycle=200)') trsh_keyword.append('opt=(maxcycle=200)') couldnt_trsh = False + elif 'MaxOptCycles' in job_status['keywords'] and 'opt=(RFO)' not in ess_trsh_methods: + ess_trsh_methods.append('opt=(RFO)') + trsh_keyword.append('opt=(RFO)') + couldnt_trsh = False + elif 'MaxOptCycles' in job_status['keywords'] and 'opt=(RFO)' in ess_trsh_methods and 'opt=(GDIIS)' not in ess_trsh_methods: + ess_trsh_methods.append('opt=(GDIIS)') + trsh_keyword.append('opt=(GDIIS)') + couldnt_trsh = False + elif 'MaxOptCycles' in job_status['keywords'] and 'opt=(RFO)' in ess_trsh_methods and 'opt=(GDIIS)' in ess_trsh_methods and 'opt=(GEDIIS)' not in ess_trsh_methods: + ess_trsh_methods.append('opt=(GEDIIS)') + trsh_keyword.append('opt=(GEDIIS)') + couldnt_trsh = False + + if any('opt' in keyword for keyword in ess_trsh_methods): + opt_list = [match for element in ess_trsh_methods for match in re.findall(opt_pattern, element)] if any(re.search(opt_pattern, element) for element in ess_trsh_methods) else [] + + if opt_list: + + filtered_methods = prioritize_opt_methods(opt_list) + + new_opt_keyword = 'opt=(' + ','.join(filtered_methods) + ')' + + trsh_keyword = [kw if not kw.startswith('opt') else new_opt_keyword for kw in trsh_keyword] return ess_trsh_methods, trsh_keyword, couldnt_trsh @@ -1896,3 +1962,69 @@ def trsh_keyword_inaccurate_quadrature(job_status, ess_trsh_methods, trsh_keywor trsh_keyword.append('scf=(' + ','.join(scf_list) + ')') return ess_trsh_methods, trsh_keyword, couldnt_trsh + +def trsh_keyword_l123(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]: + """ + When a job fails with l123.exe error, there are two possible solutions based upon the error message: + 1. If Delta-X issue, will need to adjust the maxcycle of IRC job. If fails, then change algorithm to LQA. + 2. GS2 Optimization failed, then try to change the algorithm to LQA. + """ + irc_pattern = r"irc=\((.*?)\)" + if 'DeltaX' in job_status['keywords'] and 'irc=(maxcycle=200)' not in ess_trsh_methods: + ess_trsh_methods.append('irc=(maxcycle=200)') + trsh_keyword.append('irc=(maxcycle=200)') + couldnt_trsh = False + elif 'DeltaX' in job_status['keywords'] and 'irc=(LQA)' not in ess_trsh_methods: + ess_trsh_methods.append('irc=(LQA)') + trsh_keyword.append('irc=(LQA)') + couldnt_trsh = False + elif 'GS2Opt' in job_status['keywords'] and 'irc=(LQA)' not in ess_trsh_methods: + ess_trsh_methods.append('irc=(LQA)') + trsh_keyword.append('irc=(LQA)') + couldnt_trsh = False + + if any('irc' in keyword for keyword in ess_trsh_methods): + scf_list = [match for element in ess_trsh_methods for match in re.findall(irc_pattern, element)] if any(re.search(irc_pattern, element) for element in ess_trsh_methods) else [] + trsh_keyword.append('irc=(' + ','.join(scf_list) + ')') + + return ess_trsh_methods, trsh_keyword, couldnt_trsh + +def trsh_keyword_neg_eigen(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]: + """ + Gaussian will check the number of negative frequency after finishing the TS optimization. + If there is more than one negative frequency, Gaussian will stop the calculation. + """ + if 'NegEigenvalues' in job_status['keywords'] and 'opt=(noeigen)' not in ess_trsh_methods: + ess_trsh_methods.append('opt=(noeigen)') + trsh_keyword.append('opt=(noeigen)') + couldnt_trsh = False + + return ess_trsh_methods, trsh_keyword, couldnt_trsh + +def prioritize_opt_methods(opt_methods): + + preferred_order = ['GEDIIS', 'GDIIS', 'RFO'] + selected_method = None + + for method in preferred_order: + if method in opt_methods: + selected_method = method + break + + filtered_methods = [method for method in opt_methods if method not in preferred_order or method == selected_method] + + return filtered_methods + +def trsh_keyword_no_qc(job_status, ess_trsh_methods, trsh_keyword, couldnt_trsh) -> Tuple[List, List, bool]: + """ + When a job fails with no qc, there are two possible solutions based upon the error message: + 1. If SCF fails, then try to change the algorithm to LQA. + 2. If SCF fails, then try to change the algorithm to LQA. + """ + if 'no_xqc' in job_status['keywords'] and 'scf=(qc)' in ess_trsh_methods: + ess_trsh_methods.remove('scf=(qc)') + ess_trsh_methods.append('no_xqc') + couldnt_trsh = False + + + return ess_trsh_methods, trsh_keyword, couldnt_trsh diff --git a/arc/job/trsh_test.py b/arc/job/trsh_test.py index 2474892213..e5d9964989 100644 --- a/arc/job/trsh_test.py +++ b/arc/job/trsh_test.py @@ -125,7 +125,7 @@ def test_determine_ess_status(self): output_path=path, species_label="Zr2O4H", job_type="opt" ) self.assertEqual(status, "errored") - self.assertEqual(keywords, ["MaxOptCycles", "GL9999", "SCF"]) + self.assertEqual(keywords, ["MaxOptCycles", "GL9999",]) self.assertEqual(error, "Maximum optimization cycles reached.") self.assertIn("Number of steps exceeded", line) @@ -137,6 +137,15 @@ def test_determine_ess_status(self): self.assertEqual(keywords, ["InaccurateQuadrature", "GL502"]) self.assertEqual(error, "Inaccurate quadrature in CalDSu") self.assertIn("Inaccurate quadrature in CalDSu", line) + + path = os.path.join(self.base_path["gaussian"], "l123_deltax.out") + status, keywords, error, line = trsh.determine_ess_status( + output_path=path, species_label="Zr2O4H", job_type="irc" + ) + self.assertEqual(status, "errored") + self.assertEqual(keywords, ["DeltaX", "GL123"]) + self.assertEqual(error, 'Delta-x Convergence NOT Met') + self.assertIn("Delta-x Convergence NOT Met", line) # QChem @@ -423,7 +432,7 @@ def test_trsh_ess_job(self): num_heavy_atoms, cpu_cores, ess_trsh_methods) self.assertTrue(couldnt_trsh) self.assertIn( - "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)']; ", + "Error: Could not troubleshoot opt for ethanol! Tried troubleshooting with the following methods: ['scf=(NoDIIS)', 'int=(Acc2E=14)', 'checkfile=None', 'scf=(qc)', 'NoSymm', 'scf=(NDamp=30)', 'guess=INDO', 'scf=(Fermi)', 'scf=(Noincfock)', 'scf=(NoVarAcc)', 'all_attempted']; ", output_errors, ) @@ -476,7 +485,120 @@ def test_trsh_ess_job(self): self.assertIn('scf=(NoVarAcc)', ess_trsh_methods) self.assertIn('guess=INDO', ess_trsh_methods) + # Gaussian: test 9 - part 1 + # 'MaxOptCycles', 'GL9999' + # Adding maxcycle=200 to opt + job_status = {'keywords': ['MaxOptCycles', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + + # Gaussian: test 9 - part 2 + # 'MaxOptCycles', 'GL9999' + # Adding RFO to opt + job_status = {'keywords': ['MaxOptCycles', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + self.assertIn('opt=(RFO)', ess_trsh_methods) + self.assertIn('opt=(maxcycle=200,RFO)', trsh_keyword) + + # Gaussian: test 9 - part 3 + # 'MaxOptCycles', 'GL9999' + # Adding GDIIS to opt + # Removing RFO from opt + job_status = {'keywords': ['MaxOptCycles', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + self.assertIn('opt=(RFO)', ess_trsh_methods) + self.assertIn('opt=(GDIIS)', ess_trsh_methods) + self.assertIn('opt=(maxcycle=200,GDIIS)', trsh_keyword) + # Gaussian: test 9 - part 4 + # 'MaxOptCycles', 'GL9999' + # Adding GEDIIS to opt + # Removing RFO from opt + # Removing GDIIS from opt + job_status = {'keywords': ['MaxOptCycles', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)', 'opt=(GDIIS)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(maxcycle=200)', ess_trsh_methods) + self.assertIn('opt=(RFO)', ess_trsh_methods) + self.assertIn('opt=(GDIIS)', ess_trsh_methods) + self.assertIn('opt=(GEDIIS)', ess_trsh_methods) + self.assertIn('opt=(maxcycle=200,GEDIIS)', trsh_keyword) + + # Gaussian: test 9 - part 5 + # 'MaxOptCycles', 'GL9999' + # Final test to ensure that it cannot troubleshoot the job further + job_status = {'keywords': ['MaxOptCycles', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)', 'opt=(maxcycle=200)', 'opt=(RFO)', 'opt=(GDIIS)', 'opt=(GEDIIS)'] + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertIn('all_attempted', ess_trsh_methods) + self.assertTrue(couldnt_trsh) + + # Gaussian: test 10 - part 1 + # 'GL123', 'DeltaX' + # Adding maxcycle=200 to irc + job_status = {'keywords': ['GL123', 'DeltaX']} + ess_trsh_methods = ['int=(Acc2E=14)'] + job_type = 'irc' + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('irc=(maxcycle=200)', ess_trsh_methods) + self.assertIn('irc=(maxcycle=200)', trsh_keyword) + + # Gaussian: test 10 - part 2 + # 'GL123', 'DeltaX' + # Changing algorithm + job_status = {'keywords': ['GL123', 'DeltaX']} + ess_trsh_methods = ['int=(Acc2E=14)', 'irc=(maxcycle=200)'] + job_type = 'irc' + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('irc=(maxcycle=200)', ess_trsh_methods) + self.assertIn('irc=(LQA)', ess_trsh_methods) + self.assertIn('irc=(maxcycle=200,LQA)', trsh_keyword) + + # Gaussian: test 11 + # 'NegEigenvalues', 'GL9999' + # Adding noeigen to opt + job_status = {'keywords': ['NegEigenvalues', 'GL9999']} + ess_trsh_methods = ['int=(Acc2E=14)'] + job_type = 'opt' + output_errors, ess_trsh_methods, remove_checkfile, level_of_theory, software, job_type, fine, trsh_keyword, \ + memory, shift, cpu_cores, couldnt_trsh = trsh.trsh_ess_job(label, level_of_theory, server, job_status, + job_type, software, fine, memory_gb, + num_heavy_atoms, cpu_cores, ess_trsh_methods) + self.assertFalse(couldnt_trsh) + self.assertIn('opt=(noeigen)', ess_trsh_methods) + # Test Q-Chem software = "qchem" diff --git a/arc/scheduler.py b/arc/scheduler.py index dc2435cf67..ee9514fe2e 100644 --- a/arc/scheduler.py +++ b/arc/scheduler.py @@ -3355,12 +3355,13 @@ def troubleshoot_opt_jobs(self, label): if previous_job_num >= 0 and job.fine: previous_job = self.job_dict[label]['opt']['opt_a' + str(previous_job_num)] if not previous_job.fine and previous_job.job_status[0] == 'done' \ - and previous_job.job_status[1]['status'] == 'done': + and previous_job.job_status[1]['status'] == 'done' \ + and 'all_attempted' in job.ess_trsh_methods: # The present job with a fine grid failed in the ESS calculation. # A *previous* job without a fine grid terminated successfully on the server and ESS. # So use the xyz determined w/o the fine grid, and output an error message to alert users. logger.error(f'Optimization job for {label} with a fine grid terminated successfully ' - f'on the server, but crashed during calculation. NOT running with fine ' + f'on the server, but crashed during calculation after troubleshooting. NOT running with fine ' f'grid again.') self.parse_opt_geo(label=label, job=previous_job) trsh_opt = False diff --git a/arc/testing/trsh/gaussian/l123_deltax.out b/arc/testing/trsh/gaussian/l123_deltax.out new file mode 100644 index 0000000000..21379120a0 --- /dev/null +++ b/arc/testing/trsh/gaussian/l123_deltax.out @@ -0,0 +1,37120 @@ + Entering Gaussian System, Link 0=/Local/ce_dana/g09/g09 + Initial command: + /Local/ce_dana/g09/l1.exe "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323138.inp" -scrdir="/storage/ce_dana/ronnp/scratch/g09/atsqE4/" + Entering Link 1 = /Local/ce_dana/g09/l1.exe PID= 3323139. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, + Gaussian, Inc. All Rights Reserved. + + This is part of the Gaussian(R) 09 program. It is based on + the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), + the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), + the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), + the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), + the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), + the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), + the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon + University), and the Gaussian 82(TM) system (copyright 1983, + Carnegie Mellon University). Gaussian is a federally registered + trademark of Gaussian, Inc. + + This software contains proprietary and confidential information, + including trade secrets, belonging to Gaussian, Inc. + + This software is provided under written license and may be + used, copied, transmitted, or stored only in accord with that + written license. + + The following legend is applicable only to US Government + contracts under FAR: + + RESTRICTED RIGHTS LEGEND + + Use, reproduction and disclosure by the US Government is + subject to restrictions as set forth in subparagraphs (a) + and (c) of the Commercial Computer Software - Restricted + Rights clause in FAR 52.227-19. + + Gaussian, Inc. + 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 + + + --------------------------------------------------------------- + Warning -- This program may not be used in any manner that + competes with the business of Gaussian, Inc. or will provide + assistance to any competitor of Gaussian, Inc. The licensee + of this program is prohibited from giving any competitor of + Gaussian, Inc. access to this program. By using this program, + the user acknowledges that Gaussian, Inc. is engaged in the + business of creating and licensing software in the field of + computational chemistry and represents and warrants to the + licensee that it is not a competitor of Gaussian, Inc. and that + it will not use this program in any manner prohibited above. + --------------------------------------------------------------- + + + Cite this work as: + Gaussian 09, Revision D.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, + G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, + A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, + M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, + Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., + J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, + K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, + K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, + M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, + P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, + O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, + and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. + + ****************************************** + Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 + 8-Aug-2024 + ****************************************** + %mem=7168mb + %NProcShared=10 + Will use up to 10 processors via shared memory. + ---------------------------------------------------------------------- + #P irc=(CalcAll, maxpoints=50, stepsize=7) guess=mix wb97xd/6-311++g(3 + df,3pd) IOp(2/9=2000) + ---------------------------------------------------------------------- + 1/10=4,14=-1,18=10,26=3,38=1,39=7,42=50,44=3,71=1/1,23; + 2/9=2000,12=2,17=6,18=5,29=1,40=1/2; + 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3; + 4/13=-1/1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 6/7=2,8=2,9=2,10=2,18=1,28=1/1; + 7/10=1,25=1/1,2,3,16; + 1/10=4,14=-1,18=10,26=3,39=7,42=50,44=3,71=1/23(2); + 2/9=2000,29=1/2; + 99/5=20/99; + 2/9=2000,29=1/2; + 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,71=2,74=-58,140=1/1,2,3; + 4/5=5,16=3,69=1/1; + 5/5=2,38=5/2; + 8/6=4,10=90,11=11/1; + 11/6=1,8=1,9=11,15=111,16=1/1,2,10; + 10/6=1,13=1/2; + 7/10=1,25=1/1,2,3,16; + 1/10=4,14=-1,18=10,26=3,39=7,42=50,44=3,71=1/23(-8); + 2/9=2000,29=1/2; + 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; + 99/5=20/99; + Leave Link 1 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l101.exe) + --- + TS1 + --- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 1.34836 -0.55517 0.04233 + H 1.59171 -1.01487 1.00012 + H 1.80406 -1.00486 -0.84064 + N 1.1507 0.80107 0.07511 + H 1.31623 1.25508 -0.83247 + H -0.08687 1.01309 0.23597 + C -1.35593 0.51789 0.04205 + H -1.71582 1.03105 -0.85399 + H -1.79152 0.83999 0.9933 + O -1.14494 -0.81045 -0.08213 + H 0.03231 -1.01965 -0.0773 + + NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0 + NMic= 0 NMicF= 0. + Isotopes and Nuclear Properties: + (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) + in nuclear magnetons) + + Atom 1 2 3 4 5 6 7 8 9 10 + IAtWgt= 12 1 1 14 1 1 12 1 1 16 + AtmWgt= 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 + NucSpn= 0 1 1 2 1 1 0 1 1 0 + AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + NMagM= 0.0000000 2.7928460 2.7928460 0.4037610 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 + AtZNuc= 6.0000000 1.0000000 1.0000000 7.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 8.0000000 + + Atom 11 + IAtWgt= 1 + AtmWgt= 1.0078250 + NucSpn= 1 + AtZEff= 0.0000000 + NQMom= 0.0000000 + NMagM= 2.7928460 + AtZNuc= 1.0000000 + Leave Link 101 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ------------------------------------------------------------------------ + INPUT DATA FOR L123 + ------------------------------------------------------------------------ + GENERAL PARAMETERS: + Follow reaction path in both directions. + Maximum points per path = 50 + Step size = 0.070 bohr + Integration scheme = HPC + Redo corrector integration= Yes + DWI Weight Power = 2 + DWI will use Hessian update vectors when possible. + Max correction cycles = 20 + Initial Hessian = CalcFC + Hessian evaluation = Analytic at all predictor steps + = Update at all corrector steps + Hessian updating method = Bofill + ------------------------------------------------------------------------ + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.348355 -0.555174 0.042330 + 2 1 0 1.591706 -1.014866 1.000122 + 3 1 0 1.804059 -1.004862 -0.840635 + 4 7 0 1.150700 0.801069 0.075108 + 5 1 0 1.316225 1.255077 -0.832474 + 6 1 0 -0.086866 1.013087 0.235973 + 7 6 0 -1.355930 0.517892 0.042053 + 8 1 0 -1.715815 1.031049 -0.853985 + 9 1 0 -1.791520 0.839986 0.993300 + 10 8 0 -1.144944 -0.810451 -0.082132 + 11 1 0 0.032310 -1.019646 -0.077297 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089909 0.000000 + 3 H 1.090648 1.852992 0.000000 + 4 N 1.370962 2.085128 2.127640 0.000000 + 5 H 2.010802 2.930348 2.312006 1.028215 0.000000 + 6 H 2.134666 2.741190 2.967625 1.265859 1.780113 + 7 C 2.909403 3.457716 3.617105 2.522791 2.906656 + 8 H 3.564915 4.308500 4.066279 3.022087 3.040381 + 9 H 3.565057 3.858334 4.437902 3.082410 3.628199 + 10 O 2.509422 2.949968 3.051187 2.809217 3.299511 + 11 H 1.400721 1.895408 1.929248 2.142201 2.719025 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.375989 0.000000 + 8 H 1.960053 1.093495 0.000000 + 9 H 1.873327 1.094694 1.858682 0.000000 + 10 O 2.132138 1.350715 2.076722 2.073296 0.000000 + 11 H 2.060181 2.074965 2.804378 2.816161 1.195706 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3333050 4.9556120 3.8548941 + Leave Link 202 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8408099003 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037708592 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8370390411 Hartrees. + Leave Link 301 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:40:34 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:40:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397205563972 + JPrj=0 DoOrth=F DoCkMO=T. + Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 17 Coef= 7.07106781D-01 7.07106781D-01 + Leave Link 401 at Thu Aug 8 17:40:36 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.019661799075 + DIIS: error= 6.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.019661799075 IErMin= 1 ErrMin= 6.76D-02 + ErrMax= 6.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-01 BMatP= 5.02D-01 + IDIUse=3 WtCom= 3.24D-01 WtEn= 6.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.075 Goal= None Shift= 0.000 + GapD= 0.075 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1. + Damping current iteration by 2.50D-01 + RMSDP=3.75D-03 MaxDP=1.38D-01 OVMax= 5.44D-01 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.36D-04 CP: 9.51D-01 + E= -210.078298235097 Delta-E= -0.058636436021 Rises=F Damp=T + DIIS: error= 4.87D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.078298235097 IErMin= 2 ErrMin= 4.87D-02 + ErrMax= 4.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-01 BMatP= 5.02D-01 + IDIUse=3 WtCom= 5.13D-01 WtEn= 4.87D-01 + Coeff-Com: -0.166D+01 0.266D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.853D+00 0.185D+01 + Gap= 0.256 Goal= None Shift= 0.000 + RMSDP=2.74D-03 MaxDP=8.79D-02 DE=-5.86D-02 OVMax= 1.16D-01 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.10D-03 CP: 8.05D-01 3.00D+00 + E= -210.268844757288 Delta-E= -0.190546522192 Rises=F Damp=F + DIIS: error= 4.33D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.268844757288 IErMin= 3 ErrMin= 4.33D-03 + ErrMax= 4.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 2.40D-01 + IDIUse=3 WtCom= 9.57D-01 WtEn= 4.33D-02 + Coeff-Com: -0.157D+00 0.240D+00 0.917D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.150D+00 0.230D+00 0.920D+00 + Gap= 0.299 Goal= None Shift= 0.000 + RMSDP=5.92D-04 MaxDP=2.11D-02 DE=-1.91D-01 OVMax= 1.13D-01 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.86D-04 CP: 7.82D-01 3.00D+00 1.25D+00 + E= -210.284211424886 Delta-E= -0.015366667597 Rises=F Damp=F + DIIS: error= 2.42D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.284211424886 IErMin= 4 ErrMin= 2.42D-03 + ErrMax= 2.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 3.57D-03 + IDIUse=3 WtCom= 9.76D-01 WtEn= 2.42D-02 + Coeff-Com: 0.116D+00-0.154D+00 0.285D+00 0.754D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.113D+00-0.151D+00 0.278D+00 0.760D+00 + Gap= 0.320 Goal= None Shift= 0.000 + RMSDP=2.52D-04 MaxDP=9.53D-03 DE=-1.54D-02 OVMax= 3.82D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.59D-04 CP: 7.77D-01 3.00D+00 1.37D+00 1.30D+00 + E= -210.288821603787 Delta-E= -0.004610178902 Rises=F Damp=F + DIIS: error= 1.52D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.288821603787 IErMin= 5 ErrMin= 1.52D-03 + ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-04 BMatP= 2.19D-03 + IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 + Coeff-Com: 0.188D+00-0.261D+00-0.194D+00 0.414D+00 0.853D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.185D+00-0.257D+00-0.191D+00 0.408D+00 0.856D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.55D-04 MaxDP=1.69D-02 DE=-4.61D-03 OVMax= 3.69D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.05D-04 CP: 7.72D-01 3.00D+00 1.46D+00 1.69D+00 1.46D+00 + E= -210.291377865582 Delta-E= -0.002556261794 Rises=F Damp=F + DIIS: error= 5.26D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291377865582 IErMin= 6 ErrMin= 5.26D-04 + ErrMax= 5.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 8.14D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 + Coeff-Com: 0.464D-01-0.637D-01-0.954D-01-0.512D-01 0.261D+00 0.902D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: 0.462D-01-0.633D-01-0.949D-01-0.509D-01 0.260D+00 0.903D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.08D-04 MaxDP=6.45D-03 DE=-2.56D-03 OVMax= 1.92D-02 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.93D-05 CP: 7.71D-01 3.00D+00 1.48D+00 1.84D+00 1.79D+00 + CP: 1.28D+00 + E= -210.291754236634 Delta-E= -0.000376371052 Rises=F Damp=F + DIIS: error= 2.64D-04 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291754236634 IErMin= 7 ErrMin= 2.64D-04 + ErrMax= 2.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 1.07D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.64D-03 + Coeff-Com: -0.143D-01 0.197D-01-0.596D-02-0.113D+00-0.481D-01 0.433D+00 + Coeff-Com: 0.728D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 + Coeff-En: 0.100D+01 + Coeff: -0.142D-01 0.197D-01-0.594D-02-0.113D+00-0.480D-01 0.432D+00 + Coeff: 0.729D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.88D-05 MaxDP=1.83D-03 DE=-3.76D-04 OVMax= 4.83D-03 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.54D-05 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.47D+00 1.09D+00 + E= -210.291805930713 Delta-E= -0.000051694080 Rises=F Damp=F + DIIS: error= 6.58D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291805930713 IErMin= 8 ErrMin= 6.58D-05 + ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.00D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.399D-02 0.539D-02 0.543D-02-0.142D-01-0.295D-01 0.198D-01 + Coeff-Com: 0.222D+00 0.795D+00 + Coeff: -0.399D-02 0.539D-02 0.543D-02-0.142D-01-0.295D-01 0.198D-01 + Coeff: 0.222D+00 0.795D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=7.69D-06 MaxDP=2.87D-04 DE=-5.17D-05 OVMax= 8.94D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.79D-06 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.49D+00 1.22D+00 1.12D+00 + E= -210.291808589626 Delta-E= -0.000002658912 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291808589626 IErMin= 9 ErrMin= 3.50D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 2.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-03-0.702D-03 0.257D-02 0.964D-02-0.689D-02-0.490D-01 + Coeff-Com: -0.281D-01 0.240D+00 0.832D+00 + Coeff: 0.558D-03-0.702D-03 0.257D-02 0.964D-02-0.689D-02-0.490D-01 + Coeff: -0.281D-01 0.240D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.71D-06 MaxDP=1.13D-04 DE=-2.66D-06 OVMax= 5.30D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.93D-06 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.92D+00 + CP: 1.50D+00 1.27D+00 1.24D+00 1.08D+00 + E= -210.291809088989 Delta-E= -0.000000499363 Rises=F Damp=F + DIIS: error= 8.57D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291809088989 IErMin=10 ErrMin= 8.57D-06 + ErrMax= 8.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.61D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.288D-03-0.403D-03-0.312D-03 0.985D-03-0.383D-04 0.137D-02 + Coeff-Com: -0.154D-01-0.449D-01 0.539D-01 0.100D+01 + Coeff: 0.288D-03-0.403D-03-0.312D-03 0.985D-03-0.383D-04 0.137D-02 + Coeff: -0.154D-01-0.449D-01 0.539D-01 0.100D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=6.79D-05 DE=-4.99D-07 OVMax= 2.18D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 5.91D-07 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.92D+00 + CP: 1.50D+00 1.27D+00 1.28D+00 1.21D+00 1.34D+00 + E= -210.291809145768 Delta-E= -0.000000056780 Rises=F Damp=F + DIIS: error= 4.14D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291809145768 IErMin=11 ErrMin= 4.14D-06 + ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-03 0.214D-03-0.513D-03-0.143D-02 0.111D-02 0.875D-02 + Coeff-Com: 0.221D-02-0.484D-01-0.127D+00 0.118D+00 0.105D+01 + Coeff: -0.162D-03 0.214D-03-0.513D-03-0.143D-02 0.111D-02 0.875D-02 + Coeff: 0.221D-02-0.484D-01-0.127D+00 0.118D+00 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.05D-07 MaxDP=3.65D-05 DE=-5.68D-08 OVMax= 1.12D-04 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 2.22D-07 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.52D+00 + CP: 1.39D+00 + E= -210.291809158196 Delta-E= -0.000000012428 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291809158196 IErMin=12 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 2.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-04 0.847D-04 0.630D-04 0.219D-03-0.109D-03-0.149D-02 + Coeff-Com: 0.111D-02 0.720D-02 0.103D-01-0.951D-01-0.153D+00 0.123D+01 + Coeff: -0.630D-04 0.847D-04 0.630D-04 0.219D-03-0.109D-03-0.149D-02 + Coeff: 0.111D-02 0.720D-02 0.103D-01-0.951D-01-0.153D+00 0.123D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=2.04D-07 MaxDP=7.21D-06 DE=-1.24D-08 OVMax= 3.99D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 7.69D-08 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.55D+00 + CP: 1.56D+00 1.56D+00 + E= -210.291809159706 Delta-E= -0.000000001510 Rises=F Damp=F + DIIS: error= 3.36D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -210.291809159706 IErMin=13 ErrMin= 3.36D-07 + ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-05 0.166D-05 0.161D-04 0.806D-04-0.120D-03-0.563D-03 + Coeff-Com: 0.631D-03 0.403D-02 0.104D-01-0.260D-01-0.123D+00 0.209D+00 + Coeff-Com: 0.926D+00 + Coeff: -0.135D-05 0.166D-05 0.161D-04 0.806D-04-0.120D-03-0.563D-03 + Coeff: 0.631D-03 0.403D-02 0.104D-01-0.260D-01-0.123D+00 0.209D+00 + Coeff: 0.926D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=5.73D-08 MaxDP=1.43D-06 DE=-1.51D-09 OVMax= 1.09D-05 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 2.01D-08 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.56D+00 + CP: 1.60D+00 1.74D+00 1.26D+00 + E= -210.291809159805 Delta-E= -0.000000000099 Rises=F Damp=F + DIIS: error= 8.98D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -210.291809159805 IErMin=14 ErrMin= 8.98D-08 + ErrMax= 8.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 2.84D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.230D-05 0.316D-05-0.518D-05-0.397D-04 0.265D-04 0.154D-03 + Coeff-Com: 0.493D-04-0.113D-02-0.207D-02 0.822D-02 0.242D-01-0.106D+00 + Coeff-Com: -0.967D-01 0.117D+01 + Coeff: -0.230D-05 0.316D-05-0.518D-05-0.397D-04 0.265D-04 0.154D-03 + Coeff: 0.493D-04-0.113D-02-0.207D-02 0.822D-02 0.242D-01-0.106D+00 + Coeff: -0.967D-01 0.117D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.74D-08 MaxDP=6.24D-07 DE=-9.94D-11 OVMax= 2.23D-06 + + Cycle 15 Pass 1 IDiag 1: + RMSU= 6.13D-09 CP: 7.70D-01 3.00D+00 1.49D+00 1.89D+00 1.91D+00 + CP: 1.50D+00 1.27D+00 1.29D+00 1.26D+00 1.55D+00 + CP: 1.61D+00 1.78D+00 1.38D+00 1.34D+00 + E= -210.291809159812 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 2.15D-08 at cycle 15 NSaved= 15. + NSaved=15 IEnMin=15 EnMin= -210.291809159812 IErMin=15 ErrMin= 2.15D-08 + ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 2.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.953D-06 0.129D-05-0.117D-05 0.748D-07 0.956D-05-0.651D-05 + Coeff-Com: -0.345D-04-0.167D-03-0.174D-03 0.155D-02 0.386D-02-0.103D-01 + Coeff-Com: -0.274D-01-0.495D-01 0.108D+01 + Coeff: -0.953D-06 0.129D-05-0.117D-05 0.748D-07 0.956D-05-0.651D-05 + Coeff: -0.345D-04-0.167D-03-0.174D-03 0.155D-02 0.386D-02-0.103D-01 + Coeff: -0.274D-01-0.495D-01 0.108D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.28D-09 MaxDP=9.10D-08 DE=-6.42D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -210.291809160 A.U. after 15 cycles + NFock= 15 Conv=0.33D-08 -V/T= 2.0055 + KE= 2.091380138172D+02 PE=-7.492915332327D+02 EE= 2.010246712146D+02 + Leave Link 502 at Thu Aug 8 17:41:56 2024, MaxMem= 939524096 cpu: 769.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21792590D+02 + + Leave Link 801 at Thu Aug 8 17:41:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:41:57 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:41:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:42:52 2024, MaxMem= 939524096 cpu: 548.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 8.94D-02 1.06D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.46D-02 3.57D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.50D-04 4.04D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.39D-06 2.69D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.68D-08 3.09D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.13D-10 2.50D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.81D-12 2.65D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.18D-14 1.79D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.00D-16 3.31D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 222 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 2085.9 + (Enter /Local/ce_dana/g09/l601.exe) + Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Alpha occ. eigenvalues -- -19.26218 -14.46506 -10.34002 -10.32115 -1.11753 + Alpha occ. eigenvalues -- -1.00779 -0.77572 -0.72572 -0.61700 -0.58800 + Alpha occ. eigenvalues -- -0.54963 -0.52636 -0.52265 -0.44753 -0.38737 + Alpha occ. eigenvalues -- -0.36258 -0.33090 + Alpha virt. eigenvalues -- -0.00595 0.03928 0.05476 0.06126 0.07512 + Alpha virt. eigenvalues -- 0.08274 0.10107 0.10530 0.11822 0.12874 + Alpha virt. eigenvalues -- 0.15084 0.15955 0.16253 0.16750 0.17152 + Alpha virt. eigenvalues -- 0.19609 0.21803 0.23498 0.23774 0.24314 + Alpha virt. eigenvalues -- 0.25361 0.26870 0.27780 0.28391 0.29726 + Alpha virt. eigenvalues -- 0.31508 0.32038 0.32974 0.34638 0.35469 + Alpha virt. eigenvalues -- 0.37771 0.38818 0.40008 0.40569 0.43356 + Alpha virt. eigenvalues -- 0.43896 0.45428 0.45693 0.47760 0.50676 + Alpha virt. eigenvalues -- 0.53033 0.53852 0.56088 0.57963 0.59317 + Alpha virt. eigenvalues -- 0.59577 0.61217 0.62475 0.64283 0.64814 + Alpha virt. eigenvalues -- 0.66024 0.66744 0.67691 0.68459 0.70282 + Alpha virt. eigenvalues -- 0.70847 0.72082 0.76088 0.79984 0.81191 + Alpha virt. eigenvalues -- 0.81773 0.82831 0.85021 0.86331 0.88363 + Alpha virt. eigenvalues -- 0.89658 0.91924 0.92330 0.92827 0.94703 + Alpha virt. eigenvalues -- 0.96303 0.98223 1.00013 1.00670 1.01846 + Alpha virt. eigenvalues -- 1.03526 1.07261 1.08418 1.10384 1.12100 + Alpha virt. eigenvalues -- 1.13441 1.15607 1.20313 1.23235 1.27745 + Alpha virt. eigenvalues -- 1.29864 1.32472 1.34270 1.39750 1.44547 + Alpha virt. eigenvalues -- 1.46819 1.53946 1.55726 1.57272 1.60037 + Alpha virt. eigenvalues -- 1.63610 1.72513 1.75164 1.78540 1.78812 + Alpha virt. eigenvalues -- 1.80949 1.82000 1.90101 1.92027 1.94516 + Alpha virt. eigenvalues -- 1.96115 1.97958 2.01011 2.05105 2.06633 + Alpha virt. eigenvalues -- 2.10595 2.12168 2.13400 2.21344 2.24265 + Alpha virt. eigenvalues -- 2.25039 2.30962 2.34122 2.35574 2.39185 + Alpha virt. eigenvalues -- 2.41200 2.45217 2.47601 2.57371 2.59061 + Alpha virt. eigenvalues -- 2.64555 2.66939 2.69745 2.70612 2.74418 + Alpha virt. eigenvalues -- 2.77029 2.79608 2.80577 2.82799 2.84448 + Alpha virt. eigenvalues -- 2.88487 2.91423 2.97885 3.00852 3.04891 + Alpha virt. eigenvalues -- 3.07233 3.10291 3.12026 3.14521 3.16313 + Alpha virt. eigenvalues -- 3.18157 3.21446 3.23641 3.26516 3.29171 + Alpha virt. eigenvalues -- 3.31484 3.36282 3.36596 3.39039 3.40298 + Alpha virt. eigenvalues -- 3.42353 3.46376 3.48377 3.51576 3.53516 + Alpha virt. eigenvalues -- 3.54374 3.58610 3.63777 3.66837 3.69645 + Alpha virt. eigenvalues -- 3.73029 3.75468 3.81678 3.85450 3.95257 + Alpha virt. eigenvalues -- 3.97291 3.98776 3.99999 4.04137 4.12273 + Alpha virt. eigenvalues -- 4.18373 4.21467 4.24706 4.27552 4.34633 + Alpha virt. eigenvalues -- 4.37087 4.41162 4.46146 4.49632 4.53342 + Alpha virt. eigenvalues -- 4.59438 4.64556 4.68030 4.70079 4.73879 + Alpha virt. eigenvalues -- 4.77508 4.81838 4.83336 4.85520 4.88150 + Alpha virt. eigenvalues -- 4.90503 4.96378 4.99168 5.06926 5.15407 + Alpha virt. eigenvalues -- 5.23563 5.27593 5.32072 5.43163 5.48473 + Alpha virt. eigenvalues -- 5.50549 5.56380 5.60358 5.64778 5.72612 + Alpha virt. eigenvalues -- 5.75632 5.81221 5.89510 6.03949 6.29826 + Alpha virt. eigenvalues -- 6.38947 6.47663 6.52416 6.91153 7.19635 + Alpha virt. eigenvalues -- 7.58238 7.60185 7.66568 7.71438 7.92690 + Alpha virt. eigenvalues -- 7.93820 8.05353 8.21579 8.28790 8.40528 + Alpha virt. eigenvalues -- 8.42972 8.43500 8.48183 8.49624 8.55848 + Alpha virt. eigenvalues -- 8.59993 8.60414 8.64882 8.66111 8.72852 + Alpha virt. eigenvalues -- 8.73705 8.77964 8.97678 9.02624 9.41468 + Alpha virt. eigenvalues -- 9.67034 9.68411 9.69289 9.71876 9.87430 + Alpha virt. eigenvalues -- 9.98534 10.75226 10.85657 10.97500 11.56791 + Alpha virt. eigenvalues -- 11.72266 14.59006 14.67231 14.75324 15.10744 + Alpha virt. eigenvalues -- 15.37337 25.93268 26.05796 36.78706 50.41776 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.786505 0.468125 0.418196 0.158594 -0.042736 -0.035316 + 2 H 0.468125 0.758752 -0.094215 -0.105595 0.010018 0.000305 + 3 H 0.418196 -0.094215 0.779316 -0.056990 -0.023098 0.004942 + 4 N 0.158594 -0.105595 -0.056990 7.693227 0.277597 0.146743 + 5 H -0.042736 0.010018 -0.023098 0.277597 0.525207 -0.022475 + 6 H -0.035316 0.000305 0.004942 0.146743 -0.022475 0.586231 + 7 C -0.011814 0.006159 -0.001181 -0.142026 0.009520 0.107244 + 8 H 0.000871 -0.002224 -0.000085 -0.008499 -0.001568 -0.034317 + 9 H 0.000455 0.000568 -0.000892 0.002593 -0.001246 -0.000727 + 10 O -0.136465 -0.007034 0.000407 -0.057312 -0.004118 -0.011564 + 11 H 0.019220 -0.025299 -0.006514 -0.002489 -0.005428 -0.019684 + 7 8 9 10 11 + 1 C -0.011814 0.000871 0.000455 -0.136465 0.019220 + 2 H 0.006159 -0.002224 0.000568 -0.007034 -0.025299 + 3 H -0.001181 -0.000085 -0.000892 0.000407 -0.006514 + 4 N -0.142026 -0.008499 0.002593 -0.057312 -0.002489 + 5 H 0.009520 -0.001568 -0.001246 -0.004118 -0.005428 + 6 H 0.107244 -0.034317 -0.000727 -0.011564 -0.019684 + 7 C 4.578808 0.446245 0.408628 0.267329 -0.045977 + 8 H 0.446245 0.810525 -0.112867 -0.064101 -0.001950 + 9 H 0.408628 -0.112867 0.805574 -0.078974 0.004133 + 10 O 0.267329 -0.064101 -0.078974 8.588673 0.199355 + 11 H -0.045977 -0.001950 0.004133 0.199355 0.502247 + Mulliken charges: + 1 + 1 C 0.374364 + 2 H -0.009560 + 3 H -0.019886 + 4 N -0.905844 + 5 H 0.278327 + 6 H 0.278619 + 7 C 0.377066 + 8 H -0.032030 + 9 H -0.027247 + 10 O -0.696196 + 11 H 0.382387 + Sum of Mulliken charges = 0.00000 + Mulliken charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.344918 + 4 N -0.348898 + 7 C 0.317789 + 10 O -0.313809 + APT charges: + 1 + 1 C -0.321515 + 2 H 0.281108 + 3 H 0.273200 + 4 N -1.104519 + 5 H 0.577304 + 6 H 0.338831 + 7 C -0.375711 + 8 H 0.289068 + 9 H 0.291977 + 10 O -0.579660 + 11 H 0.329916 + Sum of APT charges = 0.00000 + APT charges with hydrogens summed into heavy atoms: + 1 + 1 C 0.232793 + 4 N -0.188385 + 7 C 0.205335 + 10 O -0.249743 + Electronic spatial extent (au): = 345.7535 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 1.0032 Y= 1.0459 Z= -0.9419 Tot= 1.7284 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -27.1864 YY= -26.8234 ZZ= -25.2208 + XY= -4.4810 XZ= -2.4772 YZ= -2.0989 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= -0.7762 YY= -0.4132 ZZ= 1.1893 + XY= -4.4810 XZ= -2.4772 YZ= -2.0989 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= -2.8261 YYY= -0.8745 ZZZ= -1.2206 XYY= 1.6378 + XXY= 1.4564 XXZ= -2.9450 XZZ= 0.3131 YZZ= 0.3369 + YYZ= -2.9667 XYZ= -2.7688 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -295.5562 YYYY= -120.6488 ZZZZ= -41.8835 XXXY= -5.3364 + XXXZ= -7.3068 YYYX= 0.4938 YYYZ= -4.7589 ZZZX= -2.8879 + ZZZY= -3.0535 XXYY= -69.2215 XXZZ= -50.0368 YYZZ= -25.7668 + XXYZ= -4.2364 YYXZ= -4.1930 ZZXY= -1.8950 + N-N= 1.288370390411D+02 E-N=-7.492915338459D+02 KE= 2.091380138172D+02 + Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 + Approx polarizability: 79.798 -6.211 59.743 0.034 0.350 40.636 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:46:24 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:48:41 2024, MaxMem= 939524096 cpu: 1364.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.94679701D-01 4.11487268D-01-3.70571184D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.002780523 0.020367417 -0.003244341 + 2 1 -0.001090881 0.001450017 -0.001767823 + 3 1 -0.002367836 0.001867325 0.001727650 + 4 7 0.003620722 -0.014635978 0.001115068 + 5 1 -0.004813418 -0.009017724 0.006205351 + 6 1 0.000078534 -0.004961206 -0.004604207 + 7 6 0.012213107 -0.038455207 -0.003652721 + 8 1 0.001659805 -0.001315142 0.001415076 + 9 1 0.001561023 -0.001049591 -0.001452755 + 10 8 0.003544187 0.035870884 0.003979242 + 11 1 -0.011624720 0.009879204 0.000279459 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038455207 RMS 0.011106006 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.238736D+00 + 2 -0.191009D+00 0.516029D+00 + 3 -0.559991D-01 -0.252946D-01 0.636720D+00 + 4 -0.414079D-01 0.452928D-01 -0.556918D-01 0.474401D-01 + 5 0.309996D-01 -0.825713D-01 0.852572D-01 -0.338804D-01 0.106646D+00 + 6 -0.473197D-01 0.931447D-01 -0.273511D+00 0.565988D-01 -0.103881D+00 + 7 -0.794552D-01 0.628480D-01 0.100636D+00 0.379839D-02 -0.400427D-02 + 8 0.503967D-01 -0.845975D-01 -0.740829D-01 -0.639708D-02 0.580803D-02 + 9 0.945570D-01 -0.799402D-01 -0.240239D+00 0.122914D-01 -0.100019D-01 + 10 -0.100997D+00 0.982902D-03 0.177166D-01 0.310142D-02 0.620392D-02 + 11 0.832026D-01 -0.290830D+00 -0.188194D-01 -0.817210D-02 -0.250730D-01 + 12 0.107970D-01 0.306076D-01 -0.105067D+00 -0.711620D-03 0.297266D-01 + 13 0.812567D-03 0.429316D-02 -0.242168D-02 0.723961D-02 0.475244D-02 + 14 -0.304641D-02 -0.189455D-01 0.389253D-01 -0.158324D-03 -0.506827D-02 + 15 -0.272851D-03 -0.983399D-02 -0.606790D-03 -0.896076D-04 0.163754D-02 + 16 0.354460D-01 0.895931D-01 -0.472308D-03 -0.101502D-01 -0.144494D-02 + 17 0.192649D-01 -0.790154D-02 -0.728813D-02 -0.620318D-03 -0.105844D-02 + 18 0.760433D-03 -0.359187D-02 -0.780907D-03 -0.388780D-03 0.469885D-03 + 19 -0.358374D-01 -0.362151D-01 -0.157976D-02 0.401213D-02 -0.323698D-04 + 20 -0.493289D-01 -0.767462D-01 -0.299433D-02 0.132330D-01 0.255013D-02 + 21 -0.718029D-02 -0.155745D-01 0.305594D-02 0.150491D-02 0.901187D-03 + 22 0.557925D-02 0.934953D-02 -0.170855D-02 -0.246769D-02 -0.513010D-03 + 23 0.192881D-02 0.436646D-02 0.479253D-04 -0.958884D-03 -0.236311D-03 + 24 -0.539689D-03 -0.103232D-02 -0.239657D-04 0.398069D-03 -0.122312D-03 + 25 0.576894D-02 0.102652D-01 0.220221D-02 -0.126174D-02 -0.177014D-03 + 26 0.184318D-02 0.474405D-02 0.198835D-03 -0.532143D-03 -0.222563D-03 + 27 0.161965D-02 0.373921D-02 0.401730D-03 -0.535615D-03 -0.907522D-04 + 28 -0.920792D-01 -0.796031D-01 -0.668844D-02 0.104206D-01 0.323818D-02 + 29 0.651561D-01 0.591625D-01 0.375027D-02 -0.115564D-01 -0.224315D-02 + 30 0.389394D-02 0.558873D-02 -0.235525D-02 -0.129874D-02 -0.378771D-03 + 31 0.634338D-01 0.842027D-01 0.400720D-02 -0.207247D-01 -0.514218D-02 + 32 -0.940747D-02 -0.227098D-01 0.299795D-03 0.374986D-02 0.146862D-02 + 33 -0.316342D-03 0.218722D-02 -0.175926D-01 -0.120769D-01 -0.351715D-02 + 6 7 8 9 10 + 6 0.280152D+00 + 7 -0.768236D-02 0.834344D-01 + 8 0.826830D-02 -0.571286D-01 0.100859D+00 + 9 -0.144470D-01 -0.102917D+00 0.905572D-01 0.245695D+00 + 10 -0.875295D-03 0.120604D-01 0.223550D-01 0.304287D-02 0.172020D+00 + 11 0.360196D-02 -0.818120D-02 -0.237472D-01 -0.238913D-02 0.194814D-01 + 12 0.953685D-02 -0.133104D-02 -0.267182D-01 0.550011D-02 -0.762196D-01 + 13 -0.130641D-02 -0.507613D-02 -0.751097D-03 -0.180951D-02 -0.489152D-01 + 14 -0.177027D-02 -0.364201D-03 0.219609D-02 -0.337905D-03 -0.111274D-01 + 15 0.154194D-02 -0.406489D-03 -0.582666D-03 0.275075D-02 0.673469D-01 + 16 0.171419D-02 -0.926058D-02 -0.637176D-02 -0.509473D-02 0.300670D-01 + 17 0.270868D-03 0.135953D-02 -0.288667D-02 0.710973D-03 0.548619D-02 + 18 -0.336054D-03 0.905492D-03 -0.165785D-02 0.497993D-04 0.432746D-02 + 19 -0.220407D-03 0.438182D-02 0.137720D-02 0.125071D-02 -0.822568D-01 + 20 -0.790055D-03 0.783581D-02 0.374435D-02 0.284106D-02 -0.757930D-01 + 21 -0.622248D-03 0.277367D-02 0.801784D-03 0.937740D-03 -0.277904D-01 + 22 0.323096D-03 -0.119973D-03 -0.135201D-03 -0.162393D-03 0.542660D-02 + 23 -0.148544D-03 -0.197050D-03 -0.197692D-03 -0.457975D-04 0.282638D-02 + 24 -0.449418D-04 0.165302D-03 0.000000D+00 0.664253D-04 -0.727825D-03 + 25 0.252639D-03 -0.151368D-02 -0.717785D-03 -0.748763D-03 0.107763D-01 + 26 0.276327D-04 -0.689811D-03 -0.379474D-03 -0.756121D-04 0.473898D-02 + 27 0.102647D-03 -0.700182D-03 -0.766617D-04 -0.248638D-03 0.436358D-02 + 28 -0.101192D-02 0.696471D-02 0.331931D-02 0.256158D-02 -0.414118D-01 + 29 0.434331D-03 -0.530684D-02 -0.222160D-02 -0.127120D-02 0.377098D-01 + 30 0.139757D-02 -0.806209D-03 0.362135D-04 0.849240D-03 0.611590D-02 + 31 -0.472579D-03 -0.152142D-01 -0.594669D-02 -0.297142D-02 0.401293D-01 + 32 0.842523D-03 0.382868D-02 0.142306D-02 -0.475167D-04 -0.128641D-01 + 33 -0.376908D-02 0.936280D-02 0.345487D-02 -0.914284D-03 0.269982D-02 + 11 12 13 14 15 + 11 0.497588D+00 + 12 -0.147317D+00 0.441792D+00 + 13 -0.174720D-01 0.464397D-01 0.549782D-01 + 14 -0.103701D+00 0.111126D+00 0.174255D-01 0.125776D+00 + 15 0.155876D+00 -0.325855D+00 -0.602459D-01 -0.145940D+00 0.324344D+00 + 16 -0.623246D-01 0.235443D-01 -0.919505D-02 -0.227266D-02 -0.647512D-02 + 17 -0.343427D-01 0.714712D-02 -0.768437D-02 0.196110D-02 0.920413D-03 + 18 0.887916D-02 -0.255007D-01 0.191170D-01 -0.319431D-02 -0.409083D-02 + 19 0.536694D-01 0.173773D-02 0.348716D-02 0.807382D-03 0.421411D-02 + 20 0.574736D-01 0.456220D-02 0.369462D-04 0.119635D-02 0.280462D-02 + 21 0.999080D-02 -0.535469D-02 0.356339D-02 0.170827D-02 0.293775D-02 + 22 -0.782198D-02 -0.171402D-02 -0.166343D-03 0.129411D-03 -0.154707D-04 + 23 -0.281833D-02 -0.873416D-03 0.242936D-03 0.200576D-03 0.161093D-03 + 24 0.460373D-03 0.132249D-02 -0.544788D-03 -0.617323D-05 0.168577D-03 + 25 -0.826272D-02 -0.262056D-03 -0.543769D-03 -0.369925D-03 -0.112848D-02 + 26 -0.291746D-02 0.293815D-03 -0.132889D-04 -0.143629D-03 -0.280231D-03 + 27 -0.263212D-02 0.972306D-03 -0.815922D-03 -0.112382D-03 -0.190704D-03 + 28 0.396042D-01 0.290456D-02 -0.898043D-03 0.113626D-02 0.229944D-03 + 29 -0.604086D-01 -0.664818D-02 -0.133515D-02 -0.214065D-02 -0.424439D-02 + 30 -0.547699D-02 0.555574D-02 -0.168653D-02 -0.543134D-03 -0.725649D-03 + 31 -0.837229D-01 -0.518499D-02 -0.172307D-02 -0.215962D-02 -0.315703D-02 + 32 -0.112227D-01 -0.190644D-02 0.504958D-03 -0.133052D-02 -0.518791D-03 + 33 -0.217346D-02 -0.290181D-02 -0.289374D-03 0.144045D-03 -0.273584D-03 + 16 17 18 19 20 + 16 -0.728308D-02 + 17 -0.917622D-02 0.869723D-01 + 18 -0.201417D-01 0.151908D-03 0.570980D-01 + 19 0.477244D-01 -0.209997D-02 -0.691385D-02 0.276699D+00 + 20 0.770925D-01 -0.218223D-01 -0.336040D-02 -0.176986D+00 0.423504D+00 + 21 0.176957D-01 0.161227D-02 -0.248638D-01 -0.289862D-01 -0.329505D-01 + 22 -0.150945D-01 0.427719D-02 -0.103189D-01 -0.611918D-01 0.546046D-01 + 23 -0.452812D-02 0.223926D-02 -0.460002D-02 0.403500D-01 -0.849832D-01 + 24 0.163134D-02 0.595220D-03 -0.251797D-02 -0.677999D-01 0.904174D-01 + 25 -0.219192D-01 0.875614D-03 0.122661D-01 -0.737536D-01 0.453890D-01 + 26 -0.691061D-02 0.899136D-03 0.432538D-02 0.303106D-01 -0.529280D-01 + 27 -0.378461D-02 -0.957390D-04 -0.264482D-03 0.891015D-01 -0.477099D-01 + 28 0.379581D-01 -0.119023D-01 -0.185213D-02 -0.118478D+00 -0.960011D-02 + 29 -0.811923D-01 -0.217530D-01 0.205913D-02 0.680434D-01 -0.234580D+00 + 30 -0.666870D-02 -0.320432D-02 -0.167020D-02 0.578416D-02 -0.141500D-01 + 31 -0.782929D-01 0.219687D-03 0.223876D-02 0.352135D-01 0.113517D+00 + 32 0.753565D-02 -0.230711D-02 0.518977D-03 0.207758D-01 -0.174093D-01 + 33 -0.194837D-02 -0.820580D-03 0.287714D-02 0.341196D-02 0.132982D-02 + 21 22 23 24 25 + 21 0.616847D+00 + 22 -0.735556D-01 0.644085D-01 + 23 0.881634D-01 -0.508685D-01 0.113523D+00 + 24 -0.244956D+00 0.761201D-01 -0.102868D+00 0.247146D+00 + 25 0.100096D+00 0.606154D-02 -0.297859D-02 -0.110644D-01 0.791658D-01 + 26 -0.459378D-01 -0.577876D-02 0.536687D-02 0.947181D-02 -0.399888D-01 + 27 -0.256833D+00 0.119118D-01 -0.531571D-02 -0.155246D-01 -0.100891D+00 + 28 -0.556251D-02 0.777236D-02 0.214025D-01 -0.613237D-03 0.862725D-02 + 29 -0.761140D-02 -0.509216D-02 -0.353863D-01 0.376844D-02 -0.558241D-02 + 30 -0.895693D-01 0.486540D-03 0.236945D-01 0.146457D-01 -0.205737D-02 + 31 0.174413D-01 -0.102080D-01 -0.721950D-02 0.297503D-02 -0.114079D-01 + 32 -0.110357D-02 0.184893D-02 -0.207384D-02 -0.683833D-03 0.154747D-02 + 33 -0.157855D-02 -0.136661D-02 0.178505D-02 -0.281563D-03 0.133513D-02 + 26 27 28 29 30 + 26 0.761435D-01 + 27 0.649820D-01 0.264988D+00 + 28 0.239541D-01 0.576514D-02 0.163584D+00 + 29 -0.285954D-01 -0.132307D-01 0.215146D-01 0.361374D+00 + 30 -0.304075D-01 0.738104D-02 0.386409D-02 0.268828D-01 0.807071D-01 + 31 -0.693339D-02 -0.603415D-02 0.175403D-01 -0.823588D-01 -0.762708D-02 + 32 -0.196697D-02 0.542654D-03 -0.130637D-01 -0.332079D-01 -0.204147D-02 + 33 -0.259837D-02 -0.784135D-03 0.402914D-03 -0.388912D-02 -0.162159D-01 + 31 32 33 + 31 -0.187463D-01 + 32 -0.445602D-02 0.893365D-01 + 33 -0.121498D-02 0.409767D-02 0.414344D-01 + Leave Link 716 at Thu Aug 8 17:48:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + ******** Start new reaction path calculation ******** + Current Structure is TS -> form Hessian eigenvectors. + Diagonalizing Hessian. + Supplied step size of 0.0700 bohr. + Integration on MW PES will use step size of 0.0771 sqrt(amu)*bohr. + Point Number: 0 Path Number: 1 + Calculating another point on the path. + Point Number 1 in FORWARD path direction. + Using LQA Reaction Path Following. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.368618 -0.535215 0.036284 + 2 1 0 1.605248 -0.998235 0.994174 + 3 1 0 1.818610 -0.988990 -0.847734 + 4 7 0 1.170452 0.817277 0.069043 + 5 1 0 1.333566 1.271665 -0.839259 + 6 1 0 -0.092333 1.029804 0.228192 + 7 6 0 -1.335995 0.538167 0.036435 + 8 1 0 -1.701279 1.047052 -0.859624 + 9 1 0 -1.778153 0.855596 0.985921 + 10 8 0 -1.125458 -0.794314 -0.088385 + 11 1 0 0.025059 -1.001231 -0.084090 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089924 0.000000 + 3 H 1.090822 1.854247 0.000000 + 4 N 1.367325 2.083506 2.126779 0.000000 + 5 H 2.008138 2.930483 2.312120 1.028634 0.000000 + 6 H 2.149533 2.753443 2.980746 1.290397 1.797537 + 7 C 2.909825 3.453795 3.614622 2.522150 2.903690 + 8 H 3.567981 4.307306 4.066353 3.026889 3.043214 + 9 H 3.569080 3.857999 4.438636 3.088108 3.631418 + 10 O 2.510595 2.944533 3.046645 2.809486 3.298315 + 11 H 1.427169 1.913023 1.949391 2.154611 2.729199 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.350989 0.000000 + 8 H 1.942253 1.093306 0.000000 + 9 H 1.856473 1.094435 1.857041 0.000000 + 10 O 2.120135 1.354774 2.077741 2.074210 0.000000 + 11 H 2.058252 2.058334 2.788756 2.800768 1.168984 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3324395 4.9547853 3.8543191 + Leave Link 202 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8524878590 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037741746 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8487136844 Hartrees. + Leave Link 301 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:48:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.033124 0.033336 -0.011666 + Rot= 1.000000 0.000021 0.000022 0.000003 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397363100266 + Leave Link 401 at Thu Aug 8 17:48:44 2024, MaxMem= 939524096 cpu: 16.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291669535535 + DIIS: error= 1.72D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291669535535 IErMin= 1 ErrMin= 1.72D-03 + ErrMax= 1.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.83D-01 WtEn= 1.72D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.31D-04 MaxDP=4.34D-03 OVMax= 1.91D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.30D-04 CP: 1.00D+00 + E= -210.292477295358 Delta-E= -0.000807759822 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.292477295358 IErMin= 2 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-04 BMatP= 6.10D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.14D-03 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.218D+00 0.782D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=5.76D-05 MaxDP=2.77D-03 DE=-8.08D-04 OVMax= 5.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.74D-05 CP: 1.00D+00 1.03D+00 + E= -210.292587639978 Delta-E= -0.000110344621 Rises=F Damp=F + DIIS: error= 5.57D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.292587639978 IErMin= 3 ErrMin= 5.57D-04 + ErrMax= 5.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.77D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.57D-03 + Coeff-Com: -0.717D-01 0.443D+00 0.629D+00 + Coeff-En: 0.000D+00 0.230D+00 0.770D+00 + Coeff: -0.713D-01 0.441D+00 0.630D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=3.03D-05 MaxDP=1.45D-03 DE=-1.10D-04 OVMax= 5.05D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.81D-05 CP: 1.00D+00 1.11D+00 9.11D-01 + E= -210.292697642642 Delta-E= -0.000110002664 Rises=F Damp=F + DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.292697642642 IErMin= 4 ErrMin= 1.72D-04 + ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 1.04D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 + Coeff-Com: -0.249D-01 0.656D-02 0.177D+00 0.841D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.249D-01 0.655D-02 0.177D+00 0.842D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.39D-05 MaxDP=4.87D-04 DE=-1.10D-04 OVMax= 2.71D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.35D-06 CP: 1.00D+00 1.12D+00 1.03D+00 1.26D+00 + E= -210.292707533022 Delta-E= -0.000009890380 Rises=F Damp=F + DIIS: error= 1.36D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.292707533022 IErMin= 5 ErrMin= 1.36D-04 + ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 6.17D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 + Coeff-Com: -0.932D-03-0.106D+00-0.298D-01 0.500D+00 0.637D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.930D-03-0.106D+00-0.297D-01 0.499D+00 0.638D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=8.57D-06 MaxDP=4.12D-04 DE=-9.89D-06 OVMax= 8.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.86D-06 CP: 1.00D+00 1.13D+00 1.11D+00 1.47D+00 1.03D+00 + E= -210.292711605115 Delta-E= -0.000004072093 Rises=F Damp=F + DIIS: error= 1.89D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.292711605115 IErMin= 6 ErrMin= 1.89D-05 + ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-08 BMatP= 2.83D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.558D-02-0.335D-01-0.409D-01-0.311D-01 0.485D-01 0.105D+01 + Coeff: 0.558D-02-0.335D-01-0.409D-01-0.311D-01 0.485D-01 0.105D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.96D-06 MaxDP=2.17D-04 DE=-4.07D-06 OVMax= 7.74D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 1.00D+00 1.13D+00 1.15D+00 1.60D+00 1.25D+00 + CP: 1.42D+00 + E= -210.292712097327 Delta-E= -0.000000492212 Rises=F Damp=F + DIIS: error= 6.34D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.292712097327 IErMin= 7 ErrMin= 6.34D-06 + ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-09 BMatP= 9.48D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.109D-02 0.136D-01 0.132D-01-0.268D-01-0.784D-01-0.149D+00 + Coeff-Com: 0.123D+01 + Coeff: -0.109D-02 0.136D-01 0.132D-01-0.268D-01-0.784D-01-0.149D+00 + Coeff: 0.123D+01 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.29D-06 MaxDP=7.54D-05 DE=-4.92D-07 OVMax= 1.85D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.53D-07 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.31D+00 + CP: 1.62D+00 1.36D+00 + E= -210.292712134543 Delta-E= -0.000000037216 Rises=F Damp=F + DIIS: error= 1.89D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.292712134543 IErMin= 8 ErrMin= 1.89D-06 + ErrMax= 1.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-10 BMatP= 8.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.583D-03 0.455D-02 0.482D-02 0.309D-03-0.184D-01-0.100D+00 + Coeff-Com: 0.143D+00 0.966D+00 + Coeff: -0.583D-03 0.455D-02 0.482D-02 0.309D-03-0.184D-01-0.100D+00 + Coeff: 0.143D+00 0.966D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.78D-07 MaxDP=1.64D-05 DE=-3.72D-08 OVMax= 4.48D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.14D-07 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.46D+00 1.36D+00 + E= -210.292712137652 Delta-E= -0.000000003109 Rises=F Damp=F + DIIS: error= 6.12D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.292712137652 IErMin= 9 ErrMin= 6.12D-07 + ErrMax= 6.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-10 BMatP= 8.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.399D-04-0.131D-02-0.106D-02 0.591D-02 0.845D-02-0.351D-03 + Coeff-Com: -0.187D+00 0.282D+00 0.893D+00 + Coeff: 0.399D-04-0.131D-02-0.106D-02 0.591D-02 0.845D-02-0.351D-03 + Coeff: -0.187D+00 0.282D+00 0.893D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.07D-07 MaxDP=4.96D-06 DE=-3.11D-09 OVMax= 1.62D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.50D-08 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.56D+00 1.30D+00 + E= -210.292712138087 Delta-E= -0.000000000435 Rises=F Damp=F + DIIS: error= 2.77D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.292712138087 IErMin=10 ErrMin= 2.77D-07 + ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.51D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.709D-04-0.988D-03-0.809D-03 0.229D-02 0.500D-02 0.950D-02 + Coeff-Com: -0.858D-01 0.108D-01 0.369D+00 0.691D+00 + Coeff: 0.709D-04-0.988D-03-0.809D-03 0.229D-02 0.500D-02 0.950D-02 + Coeff: -0.858D-01 0.108D-01 0.369D+00 0.691D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.64D-08 MaxDP=1.07D-06 DE=-4.35D-10 OVMax= 3.54D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.51D-08 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.59D+00 1.44D+00 1.15D+00 + E= -210.292712138133 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.292712138133 IErMin=11 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 2.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-04-0.142D-03-0.821D-04-0.189D-03 0.353D-03 0.333D-02 + Coeff-Com: 0.150D-02-0.454D-01-0.113D-01 0.225D+00 0.827D+00 + Coeff: 0.184D-04-0.142D-03-0.821D-04-0.189D-03 0.353D-03 0.333D-02 + Coeff: 0.150D-02-0.454D-01-0.113D-01 0.225D+00 0.827D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.32D-08 MaxDP=4.55D-07 DE=-4.55D-11 OVMax= 1.26D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.17D-09 CP: 1.00D+00 1.13D+00 1.16D+00 1.62D+00 1.32D+00 + CP: 1.65D+00 1.48D+00 1.60D+00 1.51D+00 1.29D+00 + CP: 1.05D+00 + E= -210.292712138135 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.90D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.292712138135 IErMin=12 ErrMin= 1.90D-08 + ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 2.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.454D-05 0.817D-04 0.681D-04-0.276D-03-0.411D-03-0.594D-03 + Coeff-Com: 0.898D-02-0.892D-02-0.385D-01-0.394D-01 0.124D+00 0.955D+00 + Coeff: -0.454D-05 0.817D-04 0.681D-04-0.276D-03-0.411D-03-0.594D-03 + Coeff: 0.898D-02-0.892D-02-0.385D-01-0.394D-01 0.124D+00 0.955D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.05D-09 MaxDP=1.08D-07 DE=-1.99D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.292712138 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0055 + KE= 2.091464682767D+02 PE=-7.493218494578D+02 EE= 2.010339553585D+02 + Leave Link 502 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 608.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20073012D+02 + + Leave Link 801 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:49:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:50:40 2024, MaxMem= 939524096 cpu: 522.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.03D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.56D-02 3.79D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.68D-04 4.02D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.59D-06 2.96D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-08 3.39D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.06D-10 2.88D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.64D-12 2.70D-07. + 9 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.99D-14 1.79D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.08D-16 3.63D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 2030.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:54:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 1381.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.49625674D-01 3.74493995D-01-3.73714900D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.002830744 0.027351311 -0.003059982 + 2 1 -0.002419438 0.001151255 -0.001742726 + 3 1 -0.003409044 0.001373401 0.001478031 + 4 7 0.008363845 -0.020395787 0.001176002 + 5 1 -0.005116441 -0.009330738 0.006034808 + 6 1 -0.006421204 -0.005173309 -0.004999581 + 7 6 0.016438980 -0.030617798 -0.002085240 + 8 1 0.000597564 -0.001785136 0.001547727 + 9 1 0.000177860 -0.001627991 -0.001806640 + 10 8 0.007114706 0.029103343 0.003358874 + 11 1 -0.018157571 0.009951448 0.000098726 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030617798 RMS 0.011123170 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.232235D+00 + 2 -0.190466D+00 0.518827D+00 + 3 -0.562517D-01 -0.257078D-01 0.637308D+00 + 4 -0.406987D-01 0.448696D-01 -0.540088D-01 0.458655D-01 + 5 0.305572D-01 -0.834372D-01 0.861468D-01 -0.333744D-01 0.107501D+00 + 6 -0.452768D-01 0.941352D-01 -0.274159D+00 0.542125D-01 -0.105021D+00 + 7 -0.786165D-01 0.622451D-01 0.993994D-01 0.383346D-02 -0.369210D-02 + 8 0.501599D-01 -0.853527D-01 -0.748305D-01 -0.618813D-02 0.602720D-02 + 9 0.927844D-01 -0.805938D-01 -0.241006D+00 0.120095D-01 -0.101527D-01 + 10 -0.101553D+00 0.842184D-03 0.169373D-01 0.283080D-02 0.582974D-02 + 11 0.846612D-01 -0.295732D+00 -0.194023D-01 -0.827511D-02 -0.251629D-01 + 12 0.103791D-01 0.309220D-01 -0.108035D+00 -0.114494D-02 0.297557D-01 + 13 0.818466D-03 0.453268D-02 -0.212246D-02 0.797353D-02 0.482206D-02 + 14 -0.278501D-02 -0.192007D-01 0.392135D-01 0.409794D-05 -0.508445D-02 + 15 0.298843D-04 -0.101943D-01 -0.572737D-03 0.553855D-04 0.164352D-02 + 16 0.351305D-01 0.895555D-01 -0.516906D-03 -0.101897D-01 -0.167833D-02 + 17 0.180174D-01 -0.699171D-02 -0.675611D-02 -0.720383D-03 -0.100716D-02 + 18 0.812804D-03 -0.321706D-02 -0.528289D-03 -0.402928D-03 0.421261D-03 + 19 -0.352723D-01 -0.360349D-01 -0.148142D-02 0.392167D-02 0.454782D-04 + 20 -0.478563D-01 -0.755643D-01 -0.293906D-02 0.130880D-01 0.261909D-02 + 21 -0.721528D-02 -0.157823D-01 0.306372D-02 0.154354D-02 0.903254D-03 + 22 0.546072D-02 0.922836D-02 -0.160212D-02 -0.244104D-02 -0.524081D-03 + 23 0.177870D-02 0.417784D-02 0.883513D-04 -0.927575D-03 -0.231847D-03 + 24 -0.508569D-03 -0.992532D-03 -0.288492D-04 0.383298D-03 -0.118646D-03 + 25 0.572130D-02 0.102795D-01 0.211709D-02 -0.130166D-02 -0.200691D-03 + 26 0.171229D-02 0.460706D-02 0.144054D-03 -0.532457D-03 -0.223268D-03 + 27 0.158999D-02 0.373482D-02 0.371386D-03 -0.537359D-03 -0.970321D-04 + 28 -0.903871D-01 -0.787071D-01 -0.665980D-02 0.103818D-01 0.324758D-02 + 29 0.639361D-01 0.581740D-01 0.378110D-02 -0.114913D-01 -0.229504D-02 + 30 0.393313D-02 0.562556D-02 -0.260955D-02 -0.135487D-02 -0.411362D-03 + 31 0.671625D-01 0.836549D-01 0.418948D-02 -0.201757D-01 -0.503248D-02 + 32 -0.971544D-02 -0.195069D-01 0.262001D-03 0.354767D-02 0.129410D-02 + 33 -0.276986D-03 0.207016D-02 -0.138040D-01 -0.107552D-01 -0.306964D-02 + 6 7 8 9 10 + 6 0.280559D+00 + 7 -0.736484D-02 0.810566D-01 + 8 0.847634D-02 -0.569376D-01 0.101788D+00 + 9 -0.144136D-01 -0.101236D+00 0.916030D-01 0.246334D+00 + 10 -0.102261D-02 0.128829D-01 0.221148D-01 0.340167D-02 0.163735D+00 + 11 0.360762D-02 -0.754297D-02 -0.242220D-01 -0.251493D-02 0.195772D-01 + 12 0.953434D-02 -0.960301D-03 -0.269383D-01 0.569405D-02 -0.723135D-01 + 13 -0.129035D-02 -0.562302D-02 -0.949521D-03 -0.197476D-02 -0.488240D-01 + 14 -0.179325D-02 -0.473776D-03 0.215969D-02 -0.332666D-03 -0.114056D-01 + 15 0.154941D-02 -0.497417D-03 -0.597712D-03 0.278531D-02 0.649439D-01 + 16 0.169437D-02 -0.878135D-02 -0.643628D-02 -0.493007D-02 0.395074D-01 + 17 0.264962D-03 0.133248D-02 -0.262192D-02 0.660550D-03 0.480536D-02 + 18 -0.314659D-03 0.904199D-03 -0.154031D-02 0.350305D-04 0.356678D-02 + 19 -0.225735D-03 0.425464D-02 0.144771D-02 0.121735D-02 -0.833585D-01 + 20 -0.719262D-03 0.746808D-02 0.375837D-02 0.271390D-02 -0.750701D-01 + 21 -0.614967D-03 0.274776D-02 0.857882D-03 0.937406D-03 -0.277403D-01 + 22 0.313943D-03 -0.809724D-04 -0.132250D-03 -0.153680D-03 0.533445D-02 + 23 -0.157753D-03 -0.173484D-03 -0.191246D-03 -0.358687D-04 0.272618D-02 + 24 -0.435520D-04 0.156646D-03 0.282837D-05 0.613356D-04 -0.770804D-03 + 25 0.255289D-03 -0.144854D-02 -0.722967D-03 -0.731638D-03 0.106543D-01 + 26 0.208744D-04 -0.649895D-03 -0.373075D-03 -0.617150D-04 0.462043D-02 + 27 0.101983D-03 -0.680748D-03 -0.841844D-04 -0.241506D-03 0.440670D-02 + 28 -0.878499D-03 0.684637D-02 0.334557D-02 0.245017D-02 -0.411142D-01 + 29 0.342414D-03 -0.507153D-02 -0.219858D-02 -0.115218D-02 0.375502D-01 + 30 0.141734D-02 -0.766839D-03 0.591856D-04 0.886473D-03 0.610030D-02 + 31 -0.417224D-03 -0.143236D-01 -0.570123D-02 -0.283720D-02 0.399052D-01 + 32 0.844001D-03 0.349560D-02 0.122630D-02 -0.133537D-03 -0.115902D-01 + 33 -0.361614D-02 0.829784D-02 0.299184D-02 -0.107255D-02 0.249056D-02 + 11 12 13 14 15 + 11 0.496863D+00 + 12 -0.145980D+00 0.441690D+00 + 13 -0.183909D-01 0.460390D-01 0.539402D-01 + 14 -0.103240D+00 0.110186D+00 0.174434D-01 0.125634D+00 + 15 0.155850D+00 -0.326004D+00 -0.583286D-01 -0.145562D+00 0.323986D+00 + 16 -0.635001D-01 0.207380D-01 -0.841987D-02 -0.237339D-02 -0.630264D-02 + 17 -0.309610D-01 0.643047D-02 -0.702793D-02 0.180762D-02 0.808888D-03 + 18 0.807531D-02 -0.227880D-01 0.176004D-01 -0.293161D-02 -0.371324D-02 + 19 0.526426D-01 0.163906D-02 0.328804D-02 0.822295D-03 0.409490D-02 + 20 0.564912D-01 0.461202D-02 -0.905643D-04 0.118851D-02 0.266549D-02 + 21 0.997080D-02 -0.467781D-02 0.328884D-02 0.173115D-02 0.299045D-02 + 22 -0.769470D-02 -0.165263D-02 -0.189746D-03 0.140241D-03 0.182118D-04 + 23 -0.271106D-02 -0.820562D-03 0.218411D-03 0.200945D-03 0.171363D-03 + 24 0.461155D-03 0.126524D-02 -0.524565D-03 -0.640682D-05 0.162222D-03 + 25 -0.812781D-02 -0.388992D-03 -0.456332D-03 -0.373191D-03 -0.112638D-02 + 26 -0.281382D-02 0.232854D-03 0.193298D-04 -0.146607D-03 -0.283916D-03 + 27 -0.263729D-02 0.899036D-03 -0.790895D-03 -0.116090D-03 -0.192924D-03 + 28 0.387647D-01 0.298613D-02 -0.963619D-03 0.112754D-02 0.161589D-03 + 29 -0.591762D-01 -0.677046D-02 -0.114158D-02 -0.213543D-02 -0.411350D-02 + 30 -0.546126D-02 0.546782D-02 -0.162007D-02 -0.558896D-03 -0.724683D-03 + 31 -0.821140D-01 -0.532106D-02 -0.154370D-02 -0.212662D-02 -0.304889D-02 + 32 -0.933522D-02 -0.163030D-02 0.564611D-03 -0.118334D-02 -0.387892D-03 + 33 -0.196957D-02 -0.304525D-02 -0.276605D-03 0.170145D-03 -0.265667D-03 + 16 17 18 19 20 + 16 -0.102902D-01 + 17 -0.609910D-02 0.877465D-01 + 18 -0.175792D-01 0.660654D-03 0.575987D-01 + 19 0.401146D-01 -0.218403D-02 -0.682928D-02 0.287834D+00 + 20 0.739954D-01 -0.254931D-01 -0.316054D-02 -0.173649D+00 0.425126D+00 + 21 0.174182D-01 0.170512D-02 -0.288949D-01 -0.287948D-01 -0.329501D-01 + 22 -0.151370D-01 0.467675D-02 -0.115633D-01 -0.626750D-01 0.544356D-01 + 23 -0.450295D-02 0.254628D-02 -0.512602D-02 0.403725D-01 -0.845163D-01 + 24 0.154116D-02 0.600347D-03 -0.257237D-02 -0.695564D-01 0.898347D-01 + 25 -0.224847D-01 0.891223D-03 0.134640D-01 -0.753123D-01 0.451774D-01 + 26 -0.709487D-02 0.106481D-02 0.484571D-02 0.300744D-01 -0.524869D-01 + 27 -0.379882D-02 -0.441959D-04 -0.792798D-04 0.911089D-01 -0.469996D-01 + 28 0.379743D-01 -0.131554D-01 -0.185215D-02 -0.117260D+00 -0.811832D-02 + 29 -0.797324D-01 -0.239062D-01 0.152776D-02 0.638333D-01 -0.232994D+00 + 30 -0.657106D-02 -0.358501D-02 -0.161345D-02 0.533666D-02 -0.142315D-01 + 31 -0.774239D-01 -0.536329D-03 0.187872D-02 0.344652D-01 0.110620D+00 + 32 0.786645D-02 -0.218416D-02 0.444843D-03 0.226299D-01 -0.181292D-01 + 33 -0.169310D-02 -0.745671D-03 0.287040D-02 0.349085D-02 0.117387D-02 + 21 22 23 24 25 + 21 0.615751D+00 + 22 -0.746634D-01 0.666248D-01 + 23 0.873566D-01 -0.510556D-01 0.112668D+00 + 24 -0.244602D+00 0.779882D-01 -0.101800D+00 0.247138D+00 + 25 0.101490D+00 0.590041D-02 -0.316179D-02 -0.113336D-01 0.819912D-01 + 26 -0.449955D-01 -0.606026D-02 0.515678D-02 0.926375D-02 -0.397968D-01 + 27 -0.255837D+00 0.121592D-01 -0.511424D-02 -0.155943D-01 -0.102942D+00 + 28 -0.562690D-02 0.726490D-02 0.216494D-01 -0.302797D-03 0.814908D-02 + 29 -0.760512D-02 -0.488970D-02 -0.348128D-01 0.347954D-02 -0.556869D-02 + 30 -0.860572D-01 0.491098D-03 0.234658D-01 0.145196D-01 -0.213701D-02 + 31 0.175528D-01 -0.100615D-01 -0.692379D-02 0.292747D-02 -0.114129D-01 + 32 -0.119182D-02 0.187571D-02 -0.228644D-02 -0.724886D-03 0.160370D-02 + 33 -0.205888D-02 -0.133556D-02 0.197220D-02 -0.304867D-03 0.133347D-02 + 26 27 28 29 30 + 26 0.755008D-01 + 27 0.636604D-01 0.264077D+00 + 28 0.243637D-01 0.548583D-02 0.180674D+00 + 29 -0.281243D-01 -0.128720D-01 0.191181D-01 0.364528D+00 + 30 -0.300177D-01 0.733799D-02 0.413312D-02 0.273843D-01 0.786837D-01 + 31 -0.665591D-02 -0.600105D-02 -0.156545D-02 -0.765424D-01 -0.754446D-02 + 32 -0.216153D-02 0.569318D-03 -0.116358D-01 -0.370594D-01 -0.226906D-02 + 33 -0.280879D-02 -0.842344D-03 0.103303D-03 -0.400190D-02 -0.173081D-01 + 31 32 33 + 31 -0.502605D-02 + 32 -0.864222D-02 0.893258D-01 + 33 -0.137854D-02 0.421734D-02 0.394474D-01 + Leave Link 716 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 1 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000367758 + Cycle 3 NS= 96 Truncation Error = 0.000000613 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002227 at pt -1 + Maximum DWI gradient std dev = 0.005230793 at pt -1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.292712 + Old End Point Energy = -210.292712 + Corrected End Point Energy = -210.293216 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.077136 + New End-Start Dist. = 0.066110 + New End-Old End Dist. = 0.039630 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.367797 -0.534802 0.036084 + 2 1 0 1.606347 -0.996876 0.992988 + 3 1 0 1.818484 -0.987070 -0.846420 + 4 7 0 1.170160 0.817061 0.069172 + 5 1 0 1.330819 1.266347 -0.835868 + 6 1 0 -0.083386 1.026747 0.225631 + 7 6 0 -1.335792 0.534931 0.036032 + 8 1 0 -1.698609 1.046804 -0.858896 + 9 1 0 -1.775059 0.855684 0.985446 + 10 8 0 -1.125654 -0.792090 -0.088151 + 11 1 0 0.026662 -0.994659 -0.083641 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089075 0.000000 + 3 H 1.089255 1.851626 0.000000 + 4 N 1.366635 2.081842 2.124505 0.000000 + 5 H 2.001451 2.922808 2.305605 1.023116 0.000000 + 6 H 2.140162 2.745739 2.970162 1.280556 1.784423 + 7 C 2.907528 3.452300 3.611739 2.522001 2.899309 + 8 H 3.564451 4.304513 4.062849 3.023892 3.037460 + 9 H 3.565430 3.855638 4.434527 3.084699 3.623853 + 10 O 2.509767 2.945272 3.046463 2.808003 3.290973 + 11 H 1.422830 1.911685 1.947438 2.147852 2.716398 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.358805 0.000000 + 8 H 1.945648 1.092953 0.000000 + 9 H 1.862348 1.094178 1.855793 0.000000 + 10 O 2.119658 1.349282 2.074574 2.071110 0.000000 + 11 H 2.047886 2.051888 2.783011 2.795159 1.169994 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3916416 4.9583134 3.8605074 + Leave Link 202 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.0410257640 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037749462 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.0372508178 Hartrees. + Leave Link 301 at Thu Aug 8 17:56:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:56:26 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:56:26 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.000399 0.000039 0.000047 + Rot= 1.000000 0.000018 -0.000006 0.000030 Ang= 0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.395949724753 + Leave Link 401 at Thu Aug 8 17:56:27 2024, MaxMem= 939524096 cpu: 15.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.293122399060 + DIIS: error= 3.86D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.293122399060 IErMin= 1 ErrMin= 3.86D-04 + ErrMax= 3.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-05 BMatP= 7.55D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.86D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=4.55D-05 MaxDP=3.15D-03 OVMax= 4.99D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 + E= -210.293196634068 Delta-E= -0.000074235008 Rises=F Damp=F + DIIS: error= 1.97D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.293196634068 IErMin= 2 ErrMin= 1.97D-04 + ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 7.55D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03 + Coeff-Com: 0.147D+00 0.853D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.147D+00 0.853D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.68D-05 MaxDP=1.21D-03 DE=-7.42D-05 OVMax= 1.64D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.66D-05 CP: 1.00D+00 1.06D+00 + E= -210.293204280577 Delta-E= -0.000007646509 Rises=F Damp=F + DIIS: error= 1.52D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.293204280577 IErMin= 3 ErrMin= 1.52D-04 + ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 1.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 + Coeff-Com: -0.417D-01 0.448D+00 0.593D+00 + Coeff-En: 0.000D+00 0.261D+00 0.739D+00 + Coeff: -0.416D-01 0.448D+00 0.593D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=7.99D-06 MaxDP=4.79D-04 DE=-7.65D-06 OVMax= 1.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.08D-06 CP: 1.00D+00 1.11D+00 8.18D-01 + E= -210.293212973758 Delta-E= -0.000008693181 Rises=F Damp=F + DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.293212973758 IErMin= 4 ErrMin= 4.31D-05 + ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-07 BMatP= 8.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.213D-01 0.370D-01 0.189D+00 0.795D+00 + Coeff: -0.213D-01 0.370D-01 0.189D+00 0.795D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=3.62D-06 MaxDP=1.61D-04 DE=-8.69D-06 OVMax= 5.70D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.44D-06 CP: 1.00D+00 1.11D+00 9.33D-01 1.26D+00 + E= -210.293213718524 Delta-E= -0.000000744766 Rises=F Damp=F + DIIS: error= 3.33D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.293213718524 IErMin= 5 ErrMin= 3.33D-05 + ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-07 BMatP= 5.10D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.174D-02-0.947D-01-0.239D-01 0.451D+00 0.669D+00 + Coeff: -0.174D-02-0.947D-01-0.239D-01 0.451D+00 0.669D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=1.09D-04 DE=-7.45D-07 OVMax= 2.77D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.14D-06 CP: 1.00D+00 1.11D+00 9.95D-01 1.50D+00 1.06D+00 + E= -210.293213997734 Delta-E= -0.000000279210 Rises=F Damp=F + DIIS: error= 6.16D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.293213997734 IErMin= 6 ErrMin= 6.16D-06 + ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.403D-02-0.423D-01-0.411D-01-0.113D-01 0.180D+00 0.911D+00 + Coeff: 0.403D-02-0.423D-01-0.411D-01-0.113D-01 0.180D+00 0.911D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.28D-06 MaxDP=6.47D-05 DE=-2.79D-07 OVMax= 2.08D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 4.00D-07 CP: 1.00D+00 1.11D+00 1.02D+00 1.63D+00 1.28D+00 + CP: 1.30D+00 + E= -210.293214041137 Delta-E= -0.000000043403 Rises=F Damp=F + DIIS: error= 2.09D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.293214041137 IErMin= 7 ErrMin= 2.09D-06 + ErrMax= 2.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.38D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.864D-03 0.209D-02-0.348D-02-0.598D-01-0.525D-01 0.196D+00 + Coeff-Com: 0.917D+00 + Coeff: 0.864D-03 0.209D-02-0.348D-02-0.598D-01-0.525D-01 0.196D+00 + Coeff: 0.917D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.69D-07 MaxDP=2.94D-05 DE=-4.34D-08 OVMax= 6.17D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.03D+00 1.67D+00 1.37D+00 + CP: 1.52D+00 1.18D+00 + E= -210.293214046183 Delta-E= -0.000000005046 Rises=F Damp=F + DIIS: error= 7.41D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.293214046183 IErMin= 8 ErrMin= 7.41D-07 + ErrMax= 7.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.75D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.451D-03 0.715D-02 0.673D-02-0.680D-02-0.355D-01-0.971D-01 + Coeff-Com: 0.158D+00 0.968D+00 + Coeff: -0.451D-03 0.715D-02 0.673D-02-0.680D-02-0.355D-01-0.971D-01 + Coeff: 0.158D+00 0.968D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.34D-07 MaxDP=6.34D-06 DE=-5.05D-09 OVMax= 2.33D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.40D-08 CP: 1.00D+00 1.11D+00 1.03D+00 1.67D+00 1.40D+00 + CP: 1.58D+00 1.34D+00 1.21D+00 + E= -210.293214046812 Delta-E= -0.000000000629 Rises=F Damp=F + DIIS: error= 3.29D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.293214046812 IErMin= 9 ErrMin= 3.29D-07 + ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-11 BMatP= 1.60D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.175D-03 0.130D-02 0.148D-02 0.299D-02-0.586D-02-0.340D-01 + Coeff-Com: -0.595D-01 0.172D+00 0.922D+00 + Coeff: -0.175D-03 0.130D-02 0.148D-02 0.299D-02-0.586D-02-0.340D-01 + Coeff: -0.595D-01 0.172D+00 0.922D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=4.47D-08 MaxDP=2.42D-06 DE=-6.29D-10 OVMax= 5.84D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.87D-08 CP: 1.00D+00 1.11D+00 1.03D+00 1.68D+00 1.40D+00 + CP: 1.59D+00 1.37D+00 1.36D+00 1.27D+00 + E= -210.293214046891 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 1.34D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.293214046891 IErMin=10 ErrMin= 1.34D-07 + ErrMax= 1.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.17D-12 BMatP= 2.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.111D-02-0.756D-03 0.374D-02 0.596D-02 0.779D-02 + Coeff-Com: -0.656D-01-0.122D+00 0.447D+00 0.725D+00 + Coeff: 0.300D-04-0.111D-02-0.756D-03 0.374D-02 0.596D-02 0.779D-02 + Coeff: -0.656D-01-0.122D+00 0.447D+00 0.725D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=1.60D-08 MaxDP=4.77D-07 DE=-7.94D-11 OVMax= 2.39D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 9.52D-09 CP: 1.00D+00 1.11D+00 1.03D+00 1.68D+00 1.40D+00 + CP: 1.59D+00 1.37D+00 1.39D+00 1.46D+00 1.11D+00 + E= -210.293214046902 Delta-E= -0.000000000011 Rises=F Damp=F + DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.293214046902 IErMin=11 ErrMin= 3.45D-08 + ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-13 BMatP= 8.17D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.207D-04-0.310D-03-0.225D-03 0.360D-04 0.151D-02 0.486D-02 + Coeff-Com: -0.405D-02-0.368D-01-0.408D-01 0.126D+00 0.950D+00 + Coeff: 0.207D-04-0.310D-03-0.225D-03 0.360D-04 0.151D-02 0.486D-02 + Coeff: -0.405D-02-0.368D-01-0.408D-01 0.126D+00 0.950D+00 + Gap= 0.326 Goal= None Shift= 0.000 + RMSDP=5.49D-09 MaxDP=1.96D-07 DE=-1.10D-11 OVMax= 7.57D-07 + + SCF Done: E(RwB97XD) = -210.293214047 A.U. after 11 cycles + NFock= 11 Conv=0.55D-08 -V/T= 2.0053 + KE= 2.091760133819D+02 PE=-7.497085286066D+02 EE= 2.012020503600D+02 + Leave Link 502 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 498.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20891972D+02 + + Leave Link 801 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 1.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 17:57:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 215.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.31029460D-01 3.79069158D-01-3.74362595D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.001521401 0.024837675 -0.002372033 + 2 1 -0.002049438 0.000863268 -0.001282751 + 3 1 -0.002869548 0.001047801 0.000685909 + 4 7 0.006147088 -0.019775158 0.004116672 + 5 1 -0.004152183 -0.006991894 0.002453015 + 6 1 -0.005229577 -0.004593406 -0.004384606 + 7 6 0.014651776 -0.029298769 -0.002253918 + 8 1 0.000679552 -0.001524312 0.001147757 + 9 1 0.000484881 -0.001356982 -0.001414930 + 10 8 0.006311851 0.028093999 0.003208628 + 11 1 -0.015495803 0.008697778 0.000096257 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029298769 RMS 0.010251969 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0000019022 + Magnitude of corrector gradient = 0.0590278730 + Magnitude of analytic gradient = 0.0588930753 + Magnitude of difference = 0.0002382831 + Angle between gradients (degrees)= 0.1909 + Pt 1 Step number 2 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000367377 + Cycle 3 NS= 96 Truncation Error = 0.000000626 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000630 at pt 62 + Maximum DWI gradient std dev = 0.003014457 at pt 19 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.292712 + Old End Point Energy = -210.293214 + Corrected End Point Energy = -210.293214 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.066110 + New End-Start Dist. = 0.066113 + New End-Old End Dist. = 0.000115 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 1 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.367800 -0.534798 0.036084 + 2 1 1.606342 -0.996875 0.992985 + 3 1 1.818480 -0.987069 -0.846419 + 4 7 1.170163 0.817058 0.069174 + 5 1 1.330813 1.266342 -0.835887 + 6 1 -0.083416 1.026746 0.225627 + 7 6 -1.335791 0.534928 0.036032 + 8 1 -1.698611 1.046801 -0.858893 + 9 1 -1.775063 0.855681 0.985441 + 10 8 -1.125659 -0.792087 -0.088150 + 11 1 0.026693 -0.994665 -0.083641 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.06611 + NET REACTION COORDINATE UP TO THIS POINT = 0.06611 + # OF POINTS ALONG THE PATH = 1 + # OF STEPS = 2 + + Calculating another point on the path. + Point Number 2 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.368259 -0.531447 0.035850 + 2 1 0 1.602593 -0.996097 0.991484 + 3 1 0 1.813813 -0.986136 -0.846254 + 4 7 0 1.170944 0.814694 0.069757 + 5 1 0 1.325115 1.257435 -0.834867 + 6 1 0 -0.095154 1.020342 0.219410 + 7 6 0 -1.333831 0.531858 0.035829 + 8 1 0 -1.698309 1.044392 -0.857455 + 9 1 0 -1.775052 0.853481 0.983441 + 10 8 0 -1.124956 -0.789815 -0.087886 + 11 1 0 0.001422 -0.983016 -0.083643 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088140 0.000000 + 3 H 1.087827 1.849863 0.000000 + 4 N 1.360948 2.077225 2.120223 0.000000 + 5 H 1.990003 2.913925 2.296207 1.018889 0.000000 + 6 H 2.140869 2.746719 2.967448 1.291392 1.784623 + 7 C 2.903775 3.445360 3.604170 2.520922 2.890428 + 8 H 3.561614 4.298618 4.056867 3.024086 3.031005 + 9 H 3.563195 3.850907 4.428535 3.084674 3.616692 + 10 O 2.509618 2.940597 3.041386 2.805433 3.279033 + 11 H 1.444450 1.928682 1.966303 2.150134 2.708528 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.344113 0.000000 + 8 H 1.931404 1.092471 0.000000 + 9 H 1.853009 1.093657 1.852360 0.000000 + 10 O 2.105134 1.343783 2.070092 2.066588 0.000000 + 11 H 2.028451 2.022874 2.756493 2.768980 1.142835 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.4941062 4.9631264 3.8710383 + Leave Link 202 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.3718680659 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037800278 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.3680880381 Hartrees. + Leave Link 301 at Thu Aug 8 17:57:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 17:57:42 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 17:57:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001405 -0.000175 -0.000190 + Rot= 1.000000 0.000088 -0.000012 0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394022301513 + Leave Link 401 at Thu Aug 8 17:57:43 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.294635762889 + DIIS: error= 1.38D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.294635762889 IErMin= 1 ErrMin= 1.38D-03 + ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-04 BMatP= 4.58D-04 + IDIUse=3 WtCom= 9.86D-01 WtEn= 1.38D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + GapD= 0.573 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.19D-04 MaxDP=7.64D-03 OVMax= 1.31D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.16D-04 CP: 1.00D+00 + E= -210.295096034482 Delta-E= -0.000460271594 Rises=F Damp=F + DIIS: error= 5.49D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.295096034482 IErMin= 2 ErrMin= 5.49D-04 + ErrMax= 5.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 4.58D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03 + Coeff-Com: 0.254D+00 0.746D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.253D+00 0.747D+00 + Gap= 0.328 Goal= None Shift= 0.000 + RMSDP=4.73D-05 MaxDP=3.07D-03 DE=-4.60D-04 OVMax= 3.91D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.64D-05 CP: 1.00D+00 1.07D+00 + E= -210.295169172155 Delta-E= -0.000073137673 Rises=F Damp=F + DIIS: error= 4.01D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.295169172155 IErMin= 3 ErrMin= 4.01D-04 + ErrMax= 4.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-05 BMatP= 1.39D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.01D-03 + Coeff-Com: -0.590D-01 0.412D+00 0.647D+00 + Coeff-En: 0.000D+00 0.248D+00 0.752D+00 + Coeff: -0.588D-01 0.412D+00 0.647D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.30D-05 MaxDP=1.27D-03 DE=-7.31D-05 OVMax= 3.38D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.12D+00 8.77D-01 + E= -210.295232659865 Delta-E= -0.000063487710 Rises=F Damp=F + DIIS: error= 1.15D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.295232659865 IErMin= 4 ErrMin= 1.15D-04 + ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 6.83D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03 + Coeff-Com: -0.261D-01 0.456D-01 0.201D+00 0.779D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.260D-01 0.456D-01 0.201D+00 0.780D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=8.92D-06 MaxDP=3.28D-04 DE=-6.35D-05 OVMax= 1.62D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.62D-06 CP: 1.00D+00 1.13D+00 9.62D-01 1.21D+00 + E= -210.295237462090 Delta-E= -0.000004802224 Rises=F Damp=F + DIIS: error= 8.52D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.295237462090 IErMin= 5 ErrMin= 8.52D-05 + ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 3.41D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.622D-03-0.854D-01-0.430D-01 0.428D+00 0.701D+00 + Coeff: -0.622D-03-0.854D-01-0.430D-01 0.428D+00 0.701D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=6.38D-06 MaxDP=3.56D-04 DE=-4.80D-06 OVMax= 6.20D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.99D-06 CP: 1.00D+00 1.13D+00 1.03D+00 1.43D+00 1.08D+00 + E= -210.295239421117 Delta-E= -0.000001959027 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.295239421117 IErMin= 6 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.501D-02-0.360D-01-0.480D-01-0.143D-01 0.128D+00 0.965D+00 + Coeff: 0.501D-02-0.360D-01-0.480D-01-0.143D-01 0.128D+00 0.965D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.33D-06 MaxDP=1.41D-04 DE=-1.96D-06 OVMax= 5.22D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.76D-07 CP: 1.00D+00 1.13D+00 1.05D+00 1.54D+00 1.31D+00 + CP: 1.37D+00 + E= -210.295239671562 Delta-E= -0.000000250445 Rises=F Damp=F + DIIS: error= 5.52D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.295239671562 IErMin= 7 ErrMin= 5.52D-06 + ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-09 BMatP= 6.27D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.781D-03 0.892D-03-0.343D-02-0.385D-01-0.584D-01 0.208D+00 + Coeff-Com: 0.890D+00 + Coeff: 0.781D-03 0.892D-03-0.343D-02-0.385D-01-0.584D-01 0.208D+00 + Coeff: 0.890D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=8.93D-07 MaxDP=4.00D-05 DE=-2.50D-07 OVMax= 1.21D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.37D+00 + CP: 1.55D+00 1.13D+00 + E= -210.295239695227 Delta-E= -0.000000023665 Rises=F Damp=F + DIIS: error= 1.85D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.295239695227 IErMin= 8 ErrMin= 1.85D-06 + ErrMax= 1.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 8.91D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.666D-03 0.654D-02 0.803D-02-0.407D-02-0.381D-01-0.114D+00 + Coeff-Com: 0.167D+00 0.975D+00 + Coeff: -0.666D-03 0.654D-02 0.803D-02-0.407D-02-0.381D-01-0.114D+00 + Coeff: 0.167D+00 0.975D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.66D-07 MaxDP=2.52D-05 DE=-2.37D-08 OVMax= 5.75D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.36D-07 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.62D+00 1.30D+00 1.26D+00 + E= -210.295239699135 Delta-E= -0.000000003908 Rises=F Damp=F + DIIS: error= 5.82D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.295239699135 IErMin= 9 ErrMin= 5.82D-07 + ErrMax= 5.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 1.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-04-0.721D-03-0.480D-03 0.501D-02 0.728D-02-0.106D-01 + Coeff-Com: -0.110D+00-0.113D+00 0.122D+01 + Coeff: -0.204D-04-0.721D-03-0.480D-03 0.501D-02 0.728D-02-0.106D-01 + Coeff: -0.110D+00-0.113D+00 0.122D+01 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=6.56D-06 DE=-3.91D-09 OVMax= 1.77D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.20D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.44D+00 1.48D+00 + E= -210.295239699558 Delta-E= -0.000000000424 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.295239699558 IErMin=10 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 8.42D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.646D-04-0.102D-02-0.102D-02 0.277D-02 0.707D-02 0.860D-02 + Coeff-Com: -0.600D-01-0.140D+00 0.534D+00 0.649D+00 + Coeff: 0.646D-04-0.102D-02-0.102D-02 0.277D-02 0.707D-02 0.860D-02 + Coeff: -0.600D-01-0.140D+00 0.534D+00 0.649D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=8.15D-07 DE=-4.24D-10 OVMax= 2.98D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.58D-08 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.46D+00 1.59D+00 1.18D+00 + E= -210.295239699589 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 7.31D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.295239699589 IErMin=11 ErrMin= 7.31D-08 + ErrMax= 7.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 2.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-04-0.164D-03-0.171D-03-0.104D-03 0.720D-03 0.344D-02 + Coeff-Com: 0.198D-03-0.205D-01-0.526D-01 0.196D+00 0.874D+00 + Coeff: 0.182D-04-0.164D-03-0.171D-03-0.104D-03 0.720D-03 0.344D-02 + Coeff: 0.198D-03-0.205D-01-0.526D-01 0.196D+00 0.874D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=2.82D-07 DE=-3.08D-11 OVMax= 1.38D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.09D-09 CP: 1.00D+00 1.13D+00 1.06D+00 1.56D+00 1.39D+00 + CP: 1.63D+00 1.34D+00 1.46D+00 1.63D+00 1.37D+00 + CP: 1.11D+00 + E= -210.295239699585 Delta-E= 0.000000000004 Rises=F Damp=F + DIIS: error= 1.93D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.295239699589 IErMin=12 ErrMin= 1.93D-08 + ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 2.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.204D-05 0.602D-04 0.614D-04-0.268D-03-0.447D-03-0.230D-03 + Coeff-Com: 0.556D-02 0.874D-02-0.609D-01-0.242D-01 0.172D+00 0.899D+00 + Coeff: -0.204D-05 0.602D-04 0.614D-04-0.268D-03-0.447D-03-0.230D-03 + Coeff: 0.556D-02 0.874D-02-0.609D-01-0.242D-01 0.172D+00 0.899D+00 + Gap= 0.327 Goal= None Shift= 0.000 + RMSDP=3.29D-09 MaxDP=7.54D-08 DE= 4.32D-12 OVMax= 2.92D-07 + + SCF Done: E(RwB97XD) = -210.295239700 A.U. after 12 cycles + NFock= 12 Conv=0.33D-08 -V/T= 2.0051 + KE= 2.092334211660D+02 PE=-7.503944900055D+02 EE= 2.014977411017D+02 + Leave Link 502 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 542.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19887788D+02 + + Leave Link 801 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 17:58:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 17:59:34 2024, MaxMem= 939524096 cpu: 536.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.04D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.54D-02 3.77D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.58D-04 3.73D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.30D-06 3.02D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.60D-08 3.11D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.82D-10 2.79D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.35D-12 2.30D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.75D-14 1.71D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.67D-16 3.21D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:02:57 2024, MaxMem= 939524096 cpu: 2004.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:02:58 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:02:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 1373.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.59308563D-01 3.46150093D-01-3.79334524D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.005914915 0.027251002 -0.001325882 + 2 1 -0.002880299 0.000187455 -0.000739932 + 3 1 -0.003298512 0.000217055 -0.000352125 + 4 7 0.008305329 -0.022921664 0.006034739 + 5 1 -0.003444368 -0.004937769 -0.000635430 + 6 1 -0.010296289 -0.003801696 -0.003786593 + 7 6 0.015905513 -0.017888599 -0.000839490 + 8 1 -0.000324065 -0.001647170 0.000781449 + 9 1 -0.000525239 -0.001533935 -0.001243598 + 10 8 0.007922864 0.018617505 0.002219768 + 11 1 -0.017279850 0.006457816 -0.000112906 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027251002 RMS 0.009434721 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.229825D+00 + 2 -0.193598D+00 0.536712D+00 + 3 -0.576972D-01 -0.252152D-01 0.643627D+00 + 4 -0.407182D-01 0.448644D-01 -0.541328D-01 0.449313D-01 + 5 0.305980D-01 -0.846414D-01 0.877244D-01 -0.337381D-01 0.108885D+00 + 6 -0.451580D-01 0.959910D-01 -0.276737D+00 0.538927D-01 -0.107136D+00 + 7 -0.785931D-01 0.629687D-01 0.100864D+00 0.392297D-02 -0.351947D-02 + 8 0.509891D-01 -0.866151D-01 -0.771827D-01 -0.607822D-02 0.621399D-02 + 9 0.939665D-01 -0.832065D-01 -0.245246D+00 0.119052D-01 -0.102948D-01 + 10 -0.101103D+00 0.288184D-02 0.166268D-01 0.272422D-02 0.576049D-02 + 11 0.869688D-01 -0.310702D+00 -0.203427D-01 -0.818141D-02 -0.254266D-01 + 12 0.101378D-01 0.311689D-01 -0.109175D+00 -0.130566D-02 0.302177D-01 + 13 0.107125D-02 0.483410D-02 -0.221435D-02 0.837942D-02 0.492521D-02 + 14 -0.264067D-02 -0.204117D-01 0.404351D-01 0.136975D-03 -0.515995D-02 + 15 0.200220D-03 -0.104063D-01 -0.661956D-03 0.804186D-04 0.163826D-02 + 16 0.344545D-01 0.902236D-01 -0.175346D-03 -0.100515D-01 -0.172923D-02 + 17 0.178726D-01 -0.712099D-02 -0.663159D-02 -0.750778D-03 -0.969096D-03 + 18 0.651723D-03 -0.315485D-02 -0.281883D-03 -0.350116D-03 0.426581D-03 + 19 -0.352086D-01 -0.359051D-01 -0.152718D-02 0.376933D-02 0.425467D-04 + 20 -0.478535D-01 -0.752051D-01 -0.315238D-02 0.130427D-01 0.260325D-02 + 21 -0.707714D-02 -0.153438D-01 0.329086D-02 0.147574D-02 0.900525D-03 + 22 0.548168D-02 0.927254D-02 -0.156249D-02 -0.245354D-02 -0.526560D-03 + 23 0.168463D-02 0.404457D-02 0.107671D-03 -0.909056D-03 -0.219414D-03 + 24 -0.503669D-03 -0.978150D-03 -0.591858D-04 0.374996D-03 -0.120462D-03 + 25 0.570086D-02 0.101819D-01 0.212635D-02 -0.127708D-02 -0.197516D-03 + 26 0.159449D-02 0.441829D-02 0.131537D-03 -0.503209D-03 -0.211130D-03 + 27 0.156121D-02 0.365473D-02 0.348618D-03 -0.522194D-03 -0.988785D-04 + 28 -0.902261D-01 -0.777130D-01 -0.666985D-02 0.103095D-01 0.320028D-02 + 29 0.639977D-01 0.573351D-01 0.392986D-02 -0.114591D-01 -0.227659D-02 + 30 0.400516D-02 0.564104D-02 -0.279545D-02 -0.140431D-02 -0.440938D-03 + 31 0.693162D-01 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24 -0.244273D+00 0.783637D-01 -0.102575D+00 0.246934D+00 + 25 0.101269D+00 0.586523D-02 -0.316537D-02 -0.114195D-01 0.821868D-01 + 26 -0.455102D-01 -0.608235D-02 0.519074D-02 0.932742D-02 -0.403911D-01 + 27 -0.255742D+00 0.122469D-01 -0.507976D-02 -0.160138D-01 -0.103262D+00 + 28 -0.468745D-02 0.728310D-02 0.220391D-01 -0.328496D-03 0.809221D-02 + 29 -0.110044D-01 -0.453421D-02 -0.352464D-01 0.371406D-02 -0.507687D-02 + 30 -0.843657D-01 0.361348D-03 0.239674D-01 0.149669D-01 -0.192898D-02 + 31 0.173006D-01 -0.101281D-01 -0.673909D-02 0.300152D-02 -0.113718D-01 + 32 -0.154993D-02 0.194887D-02 -0.238231D-02 -0.706744D-03 0.172866D-02 + 33 -0.159367D-02 -0.123750D-02 0.214014D-02 -0.400173D-03 0.125445D-02 + 26 27 28 29 30 + 26 0.769386D-01 + 27 0.647218D-01 0.264197D+00 + 28 0.247113D-01 0.551044D-02 0.201098D+00 + 29 -0.283707D-01 -0.131394D-01 0.106110D-01 0.396925D+00 + 30 -0.306536D-01 0.763876D-02 0.364432D-02 0.306769D-01 0.756797D-01 + 31 -0.639130D-02 -0.599449D-02 -0.235537D-01 -0.719662D-01 -0.747221D-02 + 32 -0.221057D-02 0.576410D-03 -0.101023D-01 -0.374451D-01 -0.235902D-02 + 33 -0.296178D-02 -0.981860D-03 -0.818950D-04 -0.407864D-02 -0.167333D-01 + 31 32 33 + 31 0.153437D-01 + 32 -0.138189D-01 0.898264D-01 + 33 -0.186247D-02 0.458890D-02 0.367186D-01 + Leave Link 716 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 2 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000115178 + Cycle 3 NS= 96 Truncation Error = 0.000000170 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000001845 at pt 15 + Maximum DWI gradient std dev = 0.003446158 at pt 15 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.295240 + Old End Point Energy = -210.295240 + Corrected End Point Energy = -210.295231 + Predictor End-Start Dist. = 0.076782 + Old End-Start Dist. = 0.076782 + New End-Start Dist. = 0.076440 + New End-Old End Dist. = 0.000407 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 2 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.368260 -0.531457 0.035851 + 2 1 1.602604 -0.996098 0.991490 + 3 1 1.813822 -0.986137 -0.846260 + 4 7 1.170942 0.814699 0.069761 + 5 1 1.325110 1.257461 -0.834928 + 6 1 -0.095148 1.020348 0.219414 + 7 6 -1.333835 0.531876 0.035830 + 8 1 -1.698315 1.044398 -0.857459 + 9 1 -1.775052 0.853489 0.983446 + 10 8 -1.124963 -0.789825 -0.087888 + 11 1 0.001592 -0.983074 -0.083646 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07644 + NET REACTION COORDINATE UP TO THIS POINT = 0.14255 + # OF POINTS ALONG THE PATH = 2 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 3 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.369261 -0.528036 0.035734 + 2 1 0 1.597859 -0.996187 0.990632 + 3 1 0 1.808676 -0.986273 -0.847139 + 4 7 0 1.171954 0.812223 0.070371 + 5 1 0 1.320364 1.250986 -0.836384 + 6 1 0 -0.113558 1.015362 0.214284 + 7 6 0 -1.331833 0.530401 0.035818 + 8 1 0 -1.699517 1.041906 -0.856459 + 9 1 0 -1.776627 0.851118 0.981668 + 10 8 0 -1.124191 -0.788574 -0.087732 + 11 1 0 -0.024660 -0.975141 -0.083955 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087774 0.000000 + 3 H 1.087442 1.849849 0.000000 + 4 N 1.355147 2.073312 2.117033 0.000000 + 5 H 1.981893 2.909429 2.289955 1.018206 0.000000 + 6 H 2.147721 2.752816 2.971219 1.309396 1.793196 + 7 C 2.901069 3.438785 3.597598 2.519835 2.883423 + 8 H 3.560636 4.293980 4.052285 3.026073 3.027176 + 9 H 3.562789 3.847047 4.424357 3.086439 3.613386 + 10 O 2.510065 2.935222 3.036032 2.803539 3.270494 + 11 H 1.468756 1.946214 1.985874 2.156473 2.707560 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.323341 0.000000 + 8 H 1.913756 1.092240 0.000000 + 9 H 1.838927 1.093313 1.849611 0.000000 + 10 O 2.089683 1.340923 2.067027 2.063463 0.000000 + 11 H 2.014684 1.997425 2.733201 2.745936 1.115253 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.5699634 4.9659536 3.8787010 + Leave Link 202 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.6181108827 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037846786 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.6143262041 Hartrees. + Leave Link 301 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:05:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001708 -0.000234 -0.000254 + Rot= 1.000000 0.000090 -0.000015 0.000029 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392921957091 + Leave Link 401 at Thu Aug 8 18:05:18 2024, MaxMem= 939524096 cpu: 15.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.296607078897 + DIIS: error= 1.22D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.296607078897 IErMin= 1 ErrMin= 1.22D-03 + ErrMax= 1.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-04 BMatP= 5.65D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.22D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + GapD= 0.573 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.35D-04 MaxDP=8.75D-03 OVMax= 1.61D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.34D-04 CP: 1.00D+00 + E= -210.297240159303 Delta-E= -0.000633080405 Rises=F Damp=F + DIIS: error= 7.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.297240159303 IErMin= 2 ErrMin= 7.23D-04 + ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 5.65D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 + Coeff-Com: 0.243D+00 0.757D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.242D+00 0.758D+00 + Gap= 0.330 Goal= None Shift= 0.000 + RMSDP=5.34D-05 MaxDP=3.18D-03 DE=-6.33D-04 OVMax= 4.49D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.29D-05 CP: 1.00D+00 1.04D+00 + E= -210.297336458314 Delta-E= -0.000096299011 Rises=F Damp=F + DIIS: error= 5.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.297336458314 IErMin= 3 ErrMin= 5.11D-04 + ErrMax= 5.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 1.69D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.11D-03 + Coeff-Com: -0.628D-01 0.417D+00 0.646D+00 + Coeff-En: 0.000D+00 0.231D+00 0.769D+00 + Coeff: -0.625D-01 0.416D+00 0.646D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=2.65D-05 MaxDP=1.44D-03 DE=-9.63D-05 OVMax= 4.11D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.51D-05 CP: 1.00D+00 1.09D+00 8.93D-01 + E= -210.297420531873 Delta-E= -0.000084073559 Rises=F Damp=F + DIIS: error= 1.40D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.297420531873 IErMin= 4 ErrMin= 1.40D-04 + ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-06 BMatP= 8.55D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 + Coeff-Com: -0.233D-01 0.139D-01 0.168D+00 0.841D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.233D-01 0.139D-01 0.168D+00 0.841D+00 + Gap= 0.330 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=3.31D-04 DE=-8.41D-05 OVMax= 2.11D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.68D-06 CP: 1.00D+00 1.10D+00 9.92D-01 1.26D+00 + E= -210.297427173558 Delta-E= -0.000006641685 Rises=F Damp=F + DIIS: error= 9.73D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.297427173558 IErMin= 5 ErrMin= 9.73D-05 + ErrMax= 9.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 4.15D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.114D-02-0.893D-01-0.371D-01 0.469D+00 0.658D+00 + Coeff: -0.114D-02-0.893D-01-0.371D-01 0.469D+00 0.658D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=3.89D-04 DE=-6.64D-06 OVMax= 6.38D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.39D-06 CP: 1.00D+00 1.09D+00 1.06D+00 1.46D+00 1.05D+00 + E= -210.297429729322 Delta-E= -0.000002555764 Rises=F Damp=F + DIIS: error= 1.46D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.297429729322 IErMin= 6 ErrMin= 1.46D-05 + ErrMax= 1.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.77D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.512D-02-0.343D-01-0.449D-01-0.247D-01 0.116D+00 0.983D+00 + Coeff: 0.512D-02-0.343D-01-0.449D-01-0.247D-01 0.116D+00 0.983D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.04D-06 MaxDP=1.71D-04 DE=-2.56D-06 OVMax= 6.22D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.06D-06 CP: 1.00D+00 1.09D+00 1.09D+00 1.57D+00 1.28D+00 + CP: 1.37D+00 + E= -210.297430070237 Delta-E= -0.000000340915 Rises=F Damp=F + DIIS: error= 5.30D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.297430070237 IErMin= 7 ErrMin= 5.30D-06 + ErrMax= 5.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-09 BMatP= 8.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-03 0.207D-02-0.955D-03-0.345D-01-0.542D-01 0.161D+00 + Coeff-Com: 0.926D+00 + Coeff: 0.574D-03 0.207D-02-0.955D-03-0.345D-01-0.542D-01 0.161D+00 + Coeff: 0.926D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=9.56D-07 MaxDP=4.88D-05 DE=-3.41D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.44D-07 CP: 1.00D+00 1.09D+00 1.09D+00 1.59D+00 1.34D+00 + CP: 1.53D+00 1.18D+00 + E= -210.297430097426 Delta-E= -0.000000027189 Rises=F Damp=F + DIIS: error= 2.08D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.297430097426 IErMin= 8 ErrMin= 2.08D-06 + ErrMax= 2.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-09 BMatP= 9.57D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.725D-03 0.711D-02 0.819D-02-0.700D-02-0.450D-01-0.119D+00 + Coeff-Com: 0.288D+00 0.868D+00 + Coeff: -0.725D-03 0.711D-02 0.819D-02-0.700D-02-0.450D-01-0.119D+00 + Coeff: 0.288D+00 0.868D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.02D-07 MaxDP=2.40D-05 DE=-2.72D-08 OVMax= 5.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.53D-07 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.60D+00 1.34D+00 1.22D+00 + E= -210.297430102711 Delta-E= -0.000000005285 Rises=F Damp=F + DIIS: error= 8.33D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.297430102711 IErMin= 9 ErrMin= 8.33D-07 + ErrMax= 8.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 1.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-03 0.155D-02 0.222D-02 0.371D-02-0.637D-02-0.481D-01 + Coeff-Com: -0.276D-01 0.210D+00 0.865D+00 + Coeff: -0.243D-03 0.155D-02 0.222D-02 0.371D-02-0.637D-02-0.481D-01 + Coeff: -0.276D-01 0.210D+00 0.865D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.15D-07 MaxDP=7.13D-06 DE=-5.28D-09 OVMax= 1.93D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.68D-08 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.38D+00 1.29D+00 + E= -210.297430103341 Delta-E= -0.000000000630 Rises=F Damp=F + DIIS: error= 3.89D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.297430103341 IErMin=10 ErrMin= 3.89D-07 + ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-11 BMatP= 2.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.626D-04-0.109D-02-0.104D-02 0.338D-02 0.748D-02 0.747D-02 + Coeff-Com: -0.840D-01-0.135D+00 0.387D+00 0.815D+00 + Coeff: 0.626D-04-0.109D-02-0.104D-02 0.338D-02 0.748D-02 0.747D-02 + Coeff: -0.840D-01-0.135D+00 0.387D+00 0.815D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=5.79D-08 MaxDP=1.91D-06 DE=-6.30D-10 OVMax= 7.76D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.61D-08 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.47D+00 1.52D+00 1.21D+00 + E= -210.297430103483 Delta-E= -0.000000000143 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.297430103483 IErMin=11 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 6.98D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.244D-04-0.240D-03-0.228D-03 0.785D-04 0.119D-02 0.424D-02 + Coeff-Com: -0.460D-02-0.281D-01-0.154D-01 0.678D-01 0.975D+00 + Coeff: 0.244D-04-0.240D-03-0.228D-03 0.785D-04 0.119D-02 0.424D-02 + Coeff: -0.460D-02-0.281D-01-0.154D-01 0.678D-01 0.975D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=1.51D-08 MaxDP=2.86D-07 DE=-1.43D-10 OVMax= 1.45D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.92D-09 CP: 1.00D+00 1.09D+00 1.09D+00 1.60D+00 1.36D+00 + CP: 1.61D+00 1.38D+00 1.47D+00 1.56D+00 1.35D+00 + CP: 1.26D+00 + E= -210.297430103493 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 2.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.297430103493 IErMin=12 ErrMin= 2.49D-08 + ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-05 0.616D-04 0.642D-04-0.307D-03-0.446D-03-0.204D-03 + Coeff-Com: 0.698D-02 0.733D-02-0.402D-01-0.660D-01 0.164D+00 0.928D+00 + Coeff: -0.196D-05 0.616D-04 0.642D-04-0.307D-03-0.446D-03-0.204D-03 + Coeff: 0.698D-02 0.733D-02-0.402D-01-0.660D-01 0.164D+00 0.928D+00 + Gap= 0.329 Goal= None Shift= 0.000 + RMSDP=4.44D-09 MaxDP=1.07D-07 DE=-9.38D-12 OVMax= 4.26D-07 + + SCF Done: E(RwB97XD) = -210.297430103 A.U. after 12 cycles + NFock= 12 Conv=0.44D-08 -V/T= 2.0049 + KE= 2.092811088574D+02 PE=-7.509117147332D+02 EE= 2.017188495682D+02 + Leave Link 502 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 567.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21766443D+02 + + Leave Link 801 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:06:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:07:10 2024, MaxMem= 939524096 cpu: 523.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.09D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.60D-02 3.88D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.69D-04 3.67D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.32D-06 3.20D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.59D-08 3.19D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.62D-10 2.80D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 1.99D-12 2.26D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.60D-14 1.62D-08. + 2 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.02D-16 3.58D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 222 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 2037.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:10:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 1379.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 4.98059637D-01 3.09716262D-01-3.84329148D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011205213 0.030596708 -0.000656403 + 2 1 -0.003871114 -0.000298424 -0.000507684 + 3 1 -0.004023620 -0.000394509 -0.000846946 + 4 7 0.011895594 -0.025907189 0.005852237 + 5 1 -0.003321298 -0.004314404 -0.001297599 + 6 1 -0.015879080 -0.003245664 -0.003495893 + 7 6 0.017825681 -0.006914671 0.000668401 + 8 1 -0.001417387 -0.001898884 0.000658883 + 9 1 -0.001759244 -0.001841061 -0.001305855 + 10 8 0.008726696 0.009520853 0.001266487 + 11 1 -0.019381442 0.004697244 -0.000335629 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030596708 RMS 0.009838365 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.226798D+00 + 2 -0.193113D+00 0.549330D+00 + 3 -0.577919D-01 -0.253432D-01 0.645029D+00 + 4 -0.405481D-01 0.442160D-01 -0.527208D-01 0.436550D-01 + 5 0.301247D-01 -0.858228D-01 0.887076D-01 -0.333884D-01 0.110093D+00 + 6 -0.435307D-01 0.971251D-01 -0.277471D+00 0.519751D-01 -0.108503D+00 + 7 -0.779117D-01 0.623451D-01 0.998079D-01 0.401330D-02 -0.323127D-02 + 8 0.507259D-01 -0.876008D-01 -0.781517D-01 -0.586939D-02 0.642206D-02 + 9 0.925322D-01 -0.842321D-01 -0.246640D+00 0.116552D-01 -0.104368D-01 + 10 -0.100597D+00 0.478832D-02 0.159190D-01 0.243027D-02 0.548092D-02 + 11 0.884928D-01 -0.323305D+00 -0.212494D-01 -0.804845D-02 -0.255755D-01 + 12 0.968863D-02 0.311665D-01 -0.111289D+00 -0.167046D-02 0.304243D-01 + 13 0.118091D-02 0.507583D-02 -0.206966D-02 0.902321D-02 0.499145D-02 + 14 -0.237867D-02 -0.211194D-01 0.410988D-01 0.316519D-03 -0.519052D-02 + 15 0.432968D-03 -0.106579D-01 -0.796881D-03 0.186190D-03 0.165668D-02 + 16 0.330698D-01 0.892879D-01 -0.504821D-04 -0.986730D-02 -0.185724D-02 + 17 0.169825D-01 -0.643959D-02 -0.618536D-02 -0.821583D-03 -0.919912D-03 + 18 0.625896D-03 -0.282105D-02 -0.296273D-04 -0.337082D-03 0.402795D-03 + 19 -0.342560D-01 -0.352857D-01 -0.151371D-02 0.358409D-02 0.794685D-04 + 20 -0.459989D-01 -0.733220D-01 -0.318639D-02 0.127519D-01 0.258261D-02 + 21 -0.687072D-02 -0.150939D-01 0.335914D-02 0.143576D-02 0.887262D-03 + 22 0.532086D-02 0.909608D-02 -0.146586D-02 -0.241447D-02 -0.526632D-03 + 23 0.150841D-02 0.381067D-02 0.141461D-03 -0.868121D-03 -0.206697D-03 + 24 -0.463985D-03 -0.928381D-03 -0.747227D-04 0.358018D-03 -0.120147D-03 + 25 0.554958D-02 0.100255D-01 0.206503D-02 -0.126837D-02 -0.203978D-03 + 26 0.141901D-02 0.419315D-02 0.893117D-04 -0.479193D-03 -0.201893D-03 + 27 0.148553D-02 0.356351D-02 0.315359D-03 -0.507822D-03 -0.101443D-03 + 28 -0.873635D-01 -0.756017D-01 -0.657154D-02 0.100685D-01 0.312250D-02 + 29 0.622782D-01 0.555252D-01 0.398852D-02 -0.112515D-01 -0.224855D-02 + 30 0.400250D-02 0.560866D-02 -0.303658D-02 -0.144861D-02 -0.471652D-03 + 31 0.687573D-01 0.791661D-01 0.439212D-02 -0.186761D-01 -0.459150D-02 + 32 -0.100404D-01 -0.152502D-01 0.902733D-04 0.344229D-02 0.106793D-02 + 33 -0.110490D-03 0.161275D-02 -0.936538D-02 -0.892549D-02 -0.244573D-02 + 6 7 8 9 10 + 6 0.283487D+00 + 7 -0.698473D-02 0.777946D-01 + 8 0.892711D-02 -0.579697D-01 0.104268D+00 + 9 -0.146362D-01 -0.101087D+00 0.957364D-01 0.251802D+00 + 10 -0.121981D-02 0.143085D-01 0.218916D-01 0.397622D-02 0.156712D+00 + 11 0.369933D-02 -0.649917D-02 -0.249990D-01 -0.258231D-02 0.148650D-01 + 12 0.966896D-02 -0.390382D-03 -0.276006D-01 0.605355D-02 -0.701125D-01 + 13 -0.125542D-02 -0.646663D-02 -0.122918D-02 -0.220885D-02 -0.453170D-01 + 14 -0.181124D-02 -0.649702D-03 0.219435D-02 -0.337541D-03 -0.118761D-01 + 15 0.162882D-02 -0.544875D-03 -0.763331D-03 0.297308D-02 0.632929D-01 + 16 0.164047D-02 -0.824996D-02 -0.632476D-02 -0.477454D-02 0.427996D-01 + 17 0.262529D-03 0.126507D-02 -0.234405D-02 0.558006D-03 0.448565D-02 + 18 -0.301576D-03 0.830434D-03 -0.144163D-02 -0.325544D-04 0.307562D-02 + 19 -0.230010D-03 0.406620D-02 0.147277D-02 0.117364D-02 -0.844176D-01 + 20 -0.613211D-03 0.707293D-02 0.364396D-02 0.257283D-02 -0.738802D-01 + 21 -0.605771D-03 0.261445D-02 0.845815D-03 0.875011D-03 -0.266162D-01 + 22 0.302567D-03 -0.357005D-04 -0.118452D-03 -0.146163D-03 0.537036D-02 + 23 -0.167427D-03 -0.145349D-03 -0.171433D-03 -0.271214D-04 0.261158D-02 + 24 -0.364570D-04 0.155022D-03 0.767713D-05 0.552173D-04 -0.823050D-03 + 25 0.249707D-03 -0.137006D-02 -0.709690D-03 -0.707379D-03 0.103546D-01 + 26 0.153288D-04 -0.596552D-03 -0.345116D-03 -0.454097D-04 0.434657D-02 + 27 0.942492D-04 -0.643074D-03 -0.824332D-04 -0.220620D-03 0.429244D-02 + 28 -0.751999D-03 0.656358D-02 0.324377D-02 0.227612D-02 -0.398477D-01 + 29 0.211467D-03 -0.477424D-02 -0.207136D-02 -0.101943D-02 0.374011D-01 + 30 0.143539D-02 -0.685281D-03 0.110162D-03 0.938573D-03 0.607613D-02 + 31 -0.195243D-03 -0.127121D-01 -0.511289D-02 -0.268995D-02 0.382041D-01 + 32 0.853929D-03 0.318280D-02 0.100375D-02 -0.186529D-03 -0.101144D-01 + 33 -0.326346D-02 0.692710D-02 0.241255D-02 -0.116848D-02 0.213921D-02 + 11 12 13 14 15 + 11 0.516202D+00 + 12 -0.153311D+00 0.467014D+00 + 13 -0.193904D-01 0.467123D-01 0.498638D-01 + 14 -0.101483D+00 0.117676D+00 0.173524D-01 0.125836D+00 + 15 0.166058D+00 -0.352383D+00 -0.578216D-01 -0.155306D+00 0.350049D+00 + 16 -0.635174D-01 0.190913D-01 -0.855229D-02 -0.239587D-02 -0.553786D-02 + 17 -0.269007D-01 0.581052D-02 -0.655908D-02 0.171992D-02 0.784582D-03 + 18 0.720535D-02 -0.192668D-01 0.165681D-01 -0.257198D-02 -0.342415D-02 + 19 0.516031D-01 0.988900D-03 0.331287D-02 0.851618D-03 0.380992D-02 + 20 0.550541D-01 0.427881D-02 0.805565D-04 0.118473D-02 0.242617D-02 + 21 0.919574D-02 -0.410508D-02 0.306444D-02 0.178121D-02 0.294121D-02 + 22 -0.769593D-02 -0.158125D-02 -0.257527D-03 0.172084D-03 0.527859D-04 + 23 -0.251803D-02 -0.750904D-03 0.188702D-03 0.210223D-03 0.181021D-03 + 24 0.453577D-03 0.118700D-02 -0.514862D-03 -0.207368D-05 0.156699D-03 + 25 -0.789301D-02 -0.429160D-03 -0.423798D-03 -0.376690D-03 -0.110425D-02 + 26 -0.252522D-02 0.227891D-03 0.261613D-04 -0.140011D-03 -0.274551D-03 + 27 -0.252858D-02 0.840547D-03 -0.770510D-03 -0.120138D-03 -0.169176D-03 + 28 0.373678D-01 0.292105D-02 -0.926454D-03 0.105592D-02 0.405228D-04 + 29 -0.572766D-01 -0.668951D-02 -0.112180D-02 -0.220202D-02 -0.389089D-02 + 30 -0.540222D-02 0.531980D-02 -0.155458D-02 -0.607988D-03 -0.713560D-03 + 31 -0.792843D-01 -0.521839D-02 -0.143701D-02 -0.207155D-02 -0.280678D-02 + 32 -0.667347D-02 -0.123181D-02 0.585333D-03 -0.101065D-02 -0.213752D-03 + 33 -0.153835D-02 -0.303893D-02 -0.149355D-03 0.201044D-03 -0.261936D-03 + 16 17 18 19 20 + 16 -0.166999D-02 + 17 -0.339916D-02 0.900551D-01 + 18 -0.159920D-01 0.115667D-02 0.575582D-01 + 19 0.294472D-01 -0.191804D-02 -0.633253D-02 0.301135D+00 + 20 0.684302D-01 -0.291996D-01 -0.299817D-02 -0.178736D+00 0.478412D+00 + 21 0.159902D-01 0.193784D-02 -0.337461D-01 -0.290516D-01 -0.266197D-01 + 22 -0.155060D-01 0.516270D-02 -0.131575D-01 -0.636993D-01 0.541951D-01 + 23 -0.439514D-02 0.286731D-02 -0.561000D-02 0.403434D-01 -0.856230D-01 + 24 0.123894D-02 0.589292D-03 -0.263935D-02 -0.707585D-01 0.898105D-01 + 25 -0.227046D-01 0.102029D-02 0.149834D-01 -0.765702D-01 0.447243D-01 + 26 -0.693064D-02 0.124974D-02 0.543201D-02 0.298239D-01 -0.540101D-01 + 27 -0.362530D-02 0.315920D-04 0.105111D-03 0.924411D-01 -0.476888D-01 + 28 0.366044D-01 -0.150781D-01 -0.211288D-02 -0.113548D+00 0.310580D-02 + 29 -0.778421D-01 -0.275536D-01 0.101070D-02 0.647039D-01 -0.276885D+00 + 30 -0.666501D-02 -0.412990D-02 -0.126500D-02 0.559612D-02 -0.186300D-01 + 31 -0.753709D-01 -0.114027D-02 0.184868D-02 0.309455D-01 0.108255D+00 + 32 0.894418D-02 -0.253451D-02 0.235316D-03 0.270620D-01 -0.218380D-01 + 33 -0.131567D-02 -0.815775D-03 0.304180D-02 0.387661D-02 0.647929D-03 + 21 22 23 24 25 + 21 0.612511D+00 + 22 -0.751964D-01 0.684314D-01 + 23 0.867160D-01 -0.519361D-01 0.114197D+00 + 24 -0.243460D+00 0.796090D-01 -0.101972D+00 0.246411D+00 + 25 0.101750D+00 0.578867D-02 -0.326813D-02 -0.116357D-01 0.841324D-01 + 26 -0.450623D-01 -0.625327D-02 0.506888D-02 0.920929D-02 -0.404372D-01 + 27 -0.254755D+00 0.124472D-01 -0.492280D-02 -0.162401D-01 -0.104538D+00 + 28 -0.406007D-02 0.687344D-02 0.223215D-01 -0.129351D-03 0.765339D-02 + 29 -0.128471D-01 -0.407077D-02 -0.350650D-01 0.366744D-02 -0.467488D-02 + 30 -0.813577D-01 0.304613D-03 0.240752D-01 0.151081D-01 -0.185538D-02 + 31 0.169397D-01 -0.987182D-02 -0.636067D-02 0.296447D-02 -0.111416D-01 + 32 -0.174082D-02 0.197524D-02 -0.256952D-02 -0.714800D-03 0.179348D-02 + 33 -0.165711D-02 -0.116899D-02 0.233692D-02 -0.467655D-03 0.122152D-02 + 26 27 28 29 30 + 26 0.772277D-01 + 27 0.642915D-01 0.263352D+00 + 28 0.250704D-01 0.528913D-02 0.230206D+00 + 29 -0.281516D-01 -0.130240D-01 0.247729D-02 0.415186D+00 + 30 -0.307199D-01 0.776803D-02 0.347194D-02 0.327082D-01 0.720082D-01 + 31 -0.598922D-02 -0.587065D-02 -0.562830D-01 -0.631252D-01 -0.724243D-02 + 32 -0.236556D-02 0.581539D-03 -0.708519D-02 -0.392574D-01 -0.254061D-02 + 33 -0.316328D-02 -0.109009D-02 -0.372923D-03 -0.411531D-02 -0.162053D-01 + 31 32 33 + 31 0.475857D-01 + 32 -0.197453D-01 0.894277D-01 + 33 -0.212153D-02 0.486726D-02 0.334765D-01 + Leave Link 716 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 3 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000077646 + Cycle 3 NS= 96 Truncation Error = 0.000000111 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002980 at pt 14 + Maximum DWI gradient std dev = 0.003932427 at pt 13 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.297430 + Old End Point Energy = -210.297430 + Corrected End Point Energy = -210.297424 + Predictor End-Start Dist. = 0.076913 + Old End-Start Dist. = 0.076913 + New End-Start Dist. = 0.076709 + New End-Old End Dist. = 0.000336 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 3 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.369263 -0.528034 0.035734 + 2 1 1.597859 -0.996186 0.990628 + 3 1 1.808674 -0.986269 -0.847136 + 4 7 1.171957 0.812222 0.070371 + 5 1 1.320355 1.250978 -0.836379 + 6 1 -0.113556 1.015368 0.214284 + 7 6 -1.331835 0.530397 0.035818 + 8 1 -1.699520 1.041905 -0.856458 + 9 1 -1.776627 0.851118 0.981666 + 10 8 -1.124203 -0.788569 -0.087732 + 11 1 -0.024495 -0.975168 -0.083958 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07671 + NET REACTION COORDINATE UP TO THIS POINT = 0.21926 + # OF POINTS ALONG THE PATH = 3 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 4 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.370680 -0.524704 0.035693 + 2 1 0 1.592535 -0.996786 0.990090 + 3 1 0 1.803300 -0.987071 -0.848370 + 4 7 0 1.173178 0.809806 0.070868 + 5 1 0 1.316285 1.245872 -0.838105 + 6 1 0 -0.136217 1.011646 0.210082 + 7 6 0 -1.329900 0.530186 0.035960 + 8 1 0 -1.701902 1.039414 -0.855670 + 9 1 0 -1.779554 0.848656 0.979979 + 10 8 0 -1.123517 -0.788149 -0.087667 + 11 1 0 -0.049522 -0.970233 -0.084491 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087637 0.000000 + 3 H 1.087433 1.850527 0.000000 + 4 N 1.349505 2.069929 2.114432 0.000000 + 5 H 1.975202 2.906566 2.285460 1.018266 0.000000 + 6 H 2.159056 2.762390 2.979416 1.332154 1.806467 + 7 C 2.899298 3.432585 3.591804 2.518890 2.877237 + 8 H 3.561146 4.290252 4.048845 3.029402 3.025292 + 9 H 3.563954 3.844054 4.421493 3.089760 3.612123 + 10 O 2.511103 2.929510 3.030593 2.802392 3.263899 + 11 H 1.493290 1.962596 2.004182 2.165103 2.710072 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.298846 0.000000 + 8 H 1.894193 1.092110 0.000000 + 9 H 1.822049 1.093061 1.847167 0.000000 + 10 O 2.074290 1.340107 2.065030 2.061404 0.000000 + 11 H 2.005526 1.976141 2.713625 2.726621 1.089325 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.6253584 4.9669154 3.8836876 + Leave Link 202 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.8037920553 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037885757 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.8000034796 Hartrees. + Leave Link 301 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:12:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001865 -0.000281 -0.000246 + Rot= 1.000000 0.000075 -0.000007 0.000009 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392448900862 + Leave Link 401 at Thu Aug 8 18:12:58 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.299041698786 + DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.299041698786 IErMin= 1 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-04 BMatP= 6.15D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.43D-04 MaxDP=9.32D-03 OVMax= 1.71D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.43D-04 CP: 1.00D+00 + E= -210.299763233355 Delta-E= -0.000721534569 Rises=F Damp=F + DIIS: error= 7.87D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.299763233355 IErMin= 2 ErrMin= 7.87D-04 + ErrMax= 7.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 6.15D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.87D-03 + Coeff-Com: 0.220D+00 0.780D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.219D+00 0.781D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=5.51D-05 MaxDP=3.07D-03 DE=-7.22D-04 OVMax= 4.56D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.47D-05 CP: 1.00D+00 1.04D+00 + E= -210.299862886825 Delta-E= -0.000099653470 Rises=F Damp=F + DIIS: error= 5.37D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.299862886825 IErMin= 3 ErrMin= 5.37D-04 + ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-05 BMatP= 1.68D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03 + Coeff-Com: -0.619D-01 0.426D+00 0.636D+00 + Coeff-En: 0.000D+00 0.219D+00 0.781D+00 + Coeff: -0.616D-01 0.425D+00 0.637D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=2.74D-05 MaxDP=1.52D-03 DE=-9.97D-05 OVMax= 4.30D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.61D-05 CP: 1.00D+00 1.08D+00 8.96D-01 + E= -210.299952395300 Delta-E= -0.000089508474 Rises=F Damp=F + DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.299952395300 IErMin= 4 ErrMin= 1.51D-04 + ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 8.98D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 + Coeff-Com: -0.213D-01-0.120D-02 0.153D+00 0.869D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.213D-01-0.120D-02 0.153D+00 0.869D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.22D-05 MaxDP=3.85D-04 DE=-8.95D-05 OVMax= 2.26D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.88D-06 CP: 1.00D+00 1.09D+00 1.00D+00 1.27D+00 + E= -210.299959766299 Delta-E= -0.000007370999 Rises=F Damp=F + DIIS: error= 9.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.299959766299 IErMin= 5 ErrMin= 9.46D-05 + ErrMax= 9.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 4.35D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.159D-02-0.899D-01-0.305D-01 0.477D+00 0.645D+00 + Coeff: -0.159D-02-0.899D-01-0.305D-01 0.477D+00 0.645D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=7.08D-06 MaxDP=3.67D-04 DE=-7.37D-06 OVMax= 6.20D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.48D-06 CP: 1.00D+00 1.08D+00 1.07D+00 1.46D+00 1.04D+00 + E= -210.299962367007 Delta-E= -0.000002600709 Rises=F Damp=F + DIIS: error= 1.62D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.299962367007 IErMin= 6 ErrMin= 1.62D-05 + ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-08 BMatP= 1.82D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.494D-02-0.341D-01-0.426D-01-0.277D-01 0.129D+00 0.971D+00 + Coeff: 0.494D-02-0.341D-01-0.426D-01-0.277D-01 0.129D+00 0.971D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.16D-06 MaxDP=1.63D-04 DE=-2.60D-06 OVMax= 6.45D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.09D-06 CP: 1.00D+00 1.08D+00 1.10D+00 1.58D+00 1.28D+00 + CP: 1.34D+00 + E= -210.299962732921 Delta-E= -0.000000365914 Rises=F Damp=F + DIIS: error= 5.05D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.299962732921 IErMin= 7 ErrMin= 5.05D-06 + ErrMax= 5.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 9.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.803D-03 0.385D-03-0.288D-02-0.341D-01-0.431D-01 0.198D+00 + Coeff-Com: 0.881D+00 + Coeff: 0.803D-03 0.385D-03-0.288D-02-0.341D-01-0.431D-01 0.198D+00 + Coeff: 0.881D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=9.41D-07 MaxDP=5.31D-05 DE=-3.66D-07 OVMax= 1.35D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.64D-07 CP: 1.00D+00 1.08D+00 1.10D+00 1.59D+00 1.33D+00 + CP: 1.50D+00 1.19D+00 + E= -210.299962761165 Delta-E= -0.000000028244 Rises=F Damp=F + DIIS: error= 2.36D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.299962761165 IErMin= 8 ErrMin= 2.36D-06 + ErrMax= 2.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.692D-03 0.758D-02 0.810D-02-0.102D-01-0.535D-01-0.109D+00 + Coeff-Com: 0.375D+00 0.782D+00 + Coeff: -0.692D-03 0.758D-02 0.810D-02-0.102D-01-0.535D-01-0.109D+00 + Coeff: 0.375D+00 0.782D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.35D-07 MaxDP=2.18D-05 DE=-2.82D-08 OVMax= 5.99D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.57D+00 1.34D+00 1.17D+00 + E= -210.299962768307 Delta-E= -0.000000007142 Rises=F Damp=F + DIIS: error= 9.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.299962768307 IErMin= 9 ErrMin= 9.99D-07 + ErrMax= 9.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 3.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.297D-03 0.206D-02 0.270D-02 0.364D-02-0.101D-01-0.585D-01 + Coeff-Com: -0.185D-01 0.189D+00 0.890D+00 + Coeff: -0.297D-03 0.206D-02 0.270D-02 0.364D-02-0.101D-01-0.585D-01 + Coeff: -0.185D-01 0.189D+00 0.890D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.45D-07 MaxDP=9.59D-06 DE=-7.14D-09 OVMax= 2.40D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.58D-08 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.39D+00 1.37D+00 1.28D+00 + E= -210.299962769271 Delta-E= -0.000000000964 Rises=F Damp=F + DIIS: error= 3.49D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.299962769271 IErMin=10 ErrMin= 3.49D-07 + ErrMax= 3.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-11 BMatP= 2.94D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.564D-04-0.105D-02-0.940D-03 0.332D-02 0.732D-02 0.689D-02 + Coeff-Com: -0.784D-01-0.119D+00 0.239D+00 0.942D+00 + Coeff: 0.564D-04-0.105D-02-0.940D-03 0.332D-02 0.732D-02 0.689D-02 + Coeff: -0.784D-01-0.119D+00 0.239D+00 0.942D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=6.44D-08 MaxDP=1.91D-06 DE=-9.64D-10 OVMax= 8.62D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.92D-08 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.40D+00 1.46D+00 1.49D+00 1.30D+00 + E= -210.299962769413 Delta-E= -0.000000000142 Rises=F Damp=F + DIIS: error= 6.33D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.299962769413 IErMin=11 ErrMin= 6.33D-08 + ErrMax= 6.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-12 BMatP= 4.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.261D-04-0.275D-03-0.248D-03 0.151D-03 0.145D-02 0.451D-02 + Coeff-Com: -0.585D-02-0.276D-01-0.264D-01 0.109D+00 0.945D+00 + Coeff: 0.261D-04-0.275D-03-0.248D-03 0.151D-03 0.145D-02 0.451D-02 + Coeff: -0.585D-02-0.276D-01-0.264D-01 0.109D+00 0.945D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=1.58D-08 MaxDP=3.29D-07 DE=-1.42D-10 OVMax= 1.51D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.46D-09 CP: 1.00D+00 1.08D+00 1.11D+00 1.60D+00 1.36D+00 + CP: 1.58D+00 1.40D+00 1.47D+00 1.52D+00 1.44D+00 + CP: 1.24D+00 + E= -210.299962769421 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 2.57D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.299962769421 IErMin=12 ErrMin= 2.57D-08 + ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 2.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-05 0.620D-04 0.631D-04-0.327D-03-0.462D-03-0.171D-03 + Coeff-Com: 0.723D-02 0.699D-02-0.308D-01-0.792D-01 0.163D+00 0.933D+00 + Coeff: -0.166D-05 0.620D-04 0.631D-04-0.327D-03-0.462D-03-0.171D-03 + Coeff: 0.723D-02 0.699D-02-0.308D-01-0.792D-01 0.163D+00 0.933D+00 + Gap= 0.332 Goal= None Shift= 0.000 + RMSDP=4.97D-09 MaxDP=1.21D-07 DE=-8.13D-12 OVMax= 4.72D-07 + + SCF Done: E(RwB97XD) = -210.299962769 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0047 + KE= 2.093258345350D+02 PE=-7.513119078527D+02 EE= 2.018861070687D+02 + Leave Link 502 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 550.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22174013D+02 + + Leave Link 801 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:13:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:14:48 2024, MaxMem= 939524096 cpu: 526.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.67D-02 4.03D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.88D-04 3.54D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.44D-06 3.39D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.67D-08 3.24D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.72D-10 2.62D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.08D-12 2.58D-07. + 9 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.66D-14 1.89D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 219 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 2014.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 1299.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 5.40819621D-01 2.73351752D-01-3.88974350D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016499667 0.034369425 -0.000160798 + 2 1 -0.004854273 -0.000671372 -0.000400596 + 3 1 -0.004782396 -0.000904467 -0.001141587 + 4 7 0.016062099 -0.029058149 0.005399504 + 5 1 -0.003359111 -0.004081058 -0.001463090 + 6 1 -0.021079327 -0.002788367 -0.003370597 + 7 6 0.019650344 0.002644402 0.002092451 + 8 1 -0.002503678 -0.002186233 0.000645600 + 9 1 -0.003063104 -0.002200329 -0.001477896 + 10 8 0.008164397 0.001612070 0.000409066 + 11 1 -0.020734618 0.003264079 -0.000532057 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.034369425 RMS 0.011096588 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.224998D+00 + 2 -0.191106D+00 0.561953D+00 + 3 -0.575643D-01 -0.255241D-01 0.645798D+00 + 4 -0.404945D-01 0.432540D-01 -0.509147D-01 0.424226D-01 + 5 0.294716D-01 -0.870615D-01 0.896082D-01 -0.328293D-01 0.111299D+00 + 6 -0.415885D-01 0.981204D-01 -0.277855D+00 0.497397D-01 -0.109726D+00 + 7 -0.772041D-01 0.613753D-01 0.982350D-01 0.413604D-02 -0.292058D-02 + 8 0.502229D-01 -0.886284D-01 -0.789848D-01 -0.563807D-02 0.663102D-02 + 9 0.906242D-01 -0.850552D-01 -0.247613D+00 0.113852D-01 -0.105773D-01 + 10 -0.997910D-01 0.734055D-02 0.151313D-01 0.201447D-02 0.513926D-02 + 11 0.893993D-01 -0.336209D+00 -0.221225D-01 -0.780472D-02 -0.256872D-01 + 12 0.917312D-02 0.311448D-01 -0.113510D+00 -0.207472D-02 0.305808D-01 + 13 0.126632D-02 0.531015D-02 -0.190529D-02 0.972043D-02 0.505017D-02 + 14 -0.212066D-02 -0.217457D-01 0.416713D-01 0.510947D-03 -0.520788D-02 + 15 0.670736D-03 -0.109650D-01 -0.926784D-03 0.313706D-03 0.167959D-02 + 16 0.307928D-01 0.870252D-01 0.523310D-04 -0.956218D-02 -0.195853D-02 + 17 0.159975D-01 -0.554803D-02 -0.568606D-02 -0.903990D-03 -0.870167D-03 + 18 0.675202D-03 -0.242800D-02 0.186630D-03 -0.336569D-03 0.373917D-03 + 19 -0.327481D-01 -0.341351D-01 -0.146299D-02 0.335642D-02 0.112413D-03 + 20 -0.433095D-01 -0.705166D-01 -0.315139D-02 0.122973D-01 0.252290D-02 + 21 -0.655196D-02 -0.147609D-01 0.334798D-02 0.138230D-02 0.863559D-03 + 22 0.507067D-02 0.878476D-02 -0.135740D-02 -0.234669D-02 -0.519725D-03 + 23 0.130784D-02 0.352895D-02 0.175114D-03 -0.816613D-03 -0.191880D-03 + 24 -0.411872D-03 -0.862902D-03 -0.855863D-04 0.337090D-03 -0.119741D-03 + 25 0.530712D-02 0.975547D-02 0.197842D-02 -0.124964D-02 -0.207492D-03 + 26 0.122084D-02 0.392988D-02 0.411363D-04 -0.451548D-03 -0.191366D-03 + 27 0.138189D-02 0.344197D-02 0.280492D-03 -0.489019D-03 -0.102393D-03 + 28 -0.832086D-01 -0.725748D-01 -0.638455D-02 0.968953D-02 0.300288D-02 + 29 0.595025D-01 0.530726D-01 0.399707D-02 -0.108963D-01 -0.218279D-02 + 30 0.393656D-02 0.552452D-02 -0.326219D-02 -0.147624D-02 -0.497597D-03 + 31 0.660114D-01 0.749704D-01 0.419209D-02 -0.176865D-01 -0.434068D-02 + 32 -0.105864D-01 -0.127757D-01 -0.240377D-04 0.327828D-02 0.939332D-03 + 33 -0.345106D-03 0.136439D-02 -0.636052D-02 -0.786684D-02 -0.208286D-02 + 6 7 8 9 10 + 6 0.283661D+00 + 7 -0.668209D-02 0.754855D-01 + 8 0.914081D-02 -0.576370D-01 0.105404D+00 + 9 -0.146460D-01 -0.993198D-01 0.969111D-01 0.252644D+00 + 10 -0.133240D-02 0.150956D-01 0.215839D-01 0.427940D-02 0.153239D+00 + 11 0.374724D-02 -0.563826D-02 -0.253755D-01 -0.266969D-02 0.110470D-01 + 12 0.968666D-02 0.452706D-04 -0.278813D-01 0.624332D-02 -0.663367D-01 + 13 -0.121372D-02 -0.699801D-02 -0.140708D-02 -0.235398D-02 -0.449441D-01 + 14 -0.181825D-02 -0.773667D-03 0.216058D-02 -0.326243D-03 -0.116630D-01 + 15 0.166471D-02 -0.612368D-03 -0.813557D-03 0.305609D-02 0.600900D-01 + 16 0.157311D-02 -0.760262D-02 -0.616821D-02 -0.454202D-02 0.445518D-01 + 17 0.254599D-03 0.120696D-02 -0.212316D-02 0.496504D-03 0.433779D-02 + 18 -0.282319D-03 0.791463D-03 -0.134038D-02 -0.571162D-04 0.276189D-02 + 19 -0.220865D-03 0.385283D-02 0.146967D-02 0.111226D-02 -0.836029D-01 + 20 -0.514594D-03 0.659833D-02 0.351914D-02 0.240685D-02 -0.716761D-01 + 21 -0.587952D-03 0.252907D-02 0.852516D-03 0.845759D-03 -0.258574D-01 + 22 0.288174D-03 0.817788D-05 -0.105695D-03 -0.135724D-03 0.517824D-02 + 23 -0.175860D-03 -0.120149D-03 -0.158329D-03 -0.172519D-04 0.245935D-02 + 24 -0.326982D-04 0.148119D-03 0.993120D-05 0.490181D-04 -0.844038D-03 + 25 0.244474D-03 -0.128599D-02 -0.691943D-03 -0.680555D-03 0.999282D-02 + 26 0.889262D-05 -0.550314D-03 -0.326659D-03 -0.298112D-04 0.412013D-02 + 27 0.888181D-04 -0.611893D-03 -0.805074D-04 -0.206681D-03 0.421164D-02 + 28 -0.617707D-03 0.627300D-02 0.313857D-02 0.211599D-02 -0.383272D-01 + 29 0.979179D-04 -0.444802D-02 -0.195512D-02 -0.883000D-03 0.362859D-01 + 30 0.144234D-02 -0.634018D-03 0.139887D-03 0.972545D-03 0.597354D-02 + 31 -0.190208D-03 -0.117603D-01 -0.476708D-02 -0.248499D-02 0.365930D-01 + 32 0.865003D-03 0.290748D-02 0.852245D-03 -0.256009D-03 -0.897484D-02 + 33 -0.313901D-02 0.611125D-02 0.204625D-02 -0.128841D-02 0.192272D-02 + 11 12 13 14 15 + 11 0.523432D+00 + 12 -0.151189D+00 0.467753D+00 + 13 -0.195805D-01 0.455239D-01 0.486691D-01 + 14 -0.100196D+00 0.116166D+00 0.167587D-01 0.125235D+00 + 15 0.165661D+00 -0.354008D+00 -0.552805D-01 -0.154628D+00 0.351403D+00 + 16 -0.618959D-01 0.171848D-01 -0.799065D-02 -0.239643D-02 -0.512523D-02 + 17 -0.240140D-01 0.514326D-02 -0.599903D-02 0.159770D-02 0.716781D-03 + 18 0.636667D-02 -0.166411D-01 0.152538D-01 -0.231915D-02 -0.314711D-02 + 19 0.495825D-01 0.783145D-03 0.314622D-02 0.837287D-03 0.359397D-02 + 20 0.527927D-01 0.411657D-02 0.303709D-04 0.114774D-02 0.224215D-02 + 21 0.880118D-02 -0.352614D-02 0.283075D-02 0.176389D-02 0.291565D-02 + 22 -0.743228D-02 -0.150204D-02 -0.287530D-03 0.184715D-03 0.863266D-04 + 23 -0.233856D-02 -0.685982D-03 0.165612D-03 0.210983D-03 0.186973D-03 + 24 0.425254D-03 0.112185D-02 -0.497537D-03 0.000000D+00 0.153485D-03 + 25 -0.757363D-02 -0.507937D-03 -0.358624D-03 -0.367079D-03 -0.108225D-02 + 26 -0.233204D-02 0.196549D-03 0.473048D-04 -0.134821D-03 -0.271290D-03 + 27 -0.243924D-02 0.780561D-03 -0.745912D-03 -0.120071D-03 -0.157966D-03 + 28 0.353835D-01 0.283594D-02 -0.942443D-03 0.100592D-02 -0.458976D-04 + 29 -0.548546D-01 -0.661366D-02 -0.979529D-03 -0.216768D-02 -0.369376D-02 + 30 -0.527276D-02 0.520467D-02 -0.148570D-02 -0.622651D-03 -0.697203D-03 + 31 -0.754871D-01 -0.512486D-02 -0.128077D-02 -0.197673D-02 -0.260851D-02 + 32 -0.521807D-02 -0.977653D-03 0.603778D-03 -0.900040D-03 -0.114834D-03 + 33 -0.130774D-02 -0.310496D-02 -0.125887D-03 0.232419D-03 -0.256173D-03 + 16 17 18 19 20 + 16 0.906521D-02 + 17 0.289020D-03 0.918551D-01 + 18 -0.136668D-01 0.190862D-02 0.578151D-01 + 19 0.161910D-01 -0.318949D-02 -0.662558D-02 0.316075D+00 + 20 0.619598D-01 -0.329874D-01 -0.298472D-02 -0.174862D+00 0.493691D+00 + 21 0.144608D-01 0.181826D-02 -0.372968D-01 -0.281973D-01 -0.244934D-01 + 22 -0.154542D-01 0.559302D-02 -0.144451D-01 -0.652740D-01 0.535569D-01 + 23 -0.429297D-02 0.317767D-02 -0.608040D-02 0.401357D-01 -0.855358D-01 + 24 0.105703D-02 0.606680D-03 -0.272837D-02 -0.720240D-01 0.891095D-01 + 25 -0.228857D-01 0.110642D-02 0.162274D-01 -0.782099D-01 0.440325D-01 + 26 -0.692567D-02 0.143893D-02 0.592281D-02 0.294237D-01 -0.541738D-01 + 27 -0.346999D-02 0.861431D-04 0.242597D-03 0.937809D-01 -0.473104D-01 + 28 0.348809D-01 -0.165434D-01 -0.216070D-02 -0.111299D+00 0.849841D-02 + 29 -0.747595D-01 -0.299713D-01 0.453565D-03 0.613264D-01 -0.287628D+00 + 30 -0.648984D-02 -0.453926D-02 -0.112007D-02 0.528750D-02 -0.198063D-01 + 31 -0.719864D-01 -0.189482D-02 0.152504D-02 0.285124D-01 0.102874D+00 + 32 0.912320D-02 -0.255541D-02 0.127052D-03 0.292994D-01 -0.228317D-01 + 33 -0.103421D-02 -0.805536D-03 0.302864D-02 0.397294D-02 0.385794D-03 + 21 22 23 24 25 + 21 0.610503D+00 + 22 -0.758775D-01 0.704441D-01 + 23 0.857658D-01 -0.520952D-01 0.113890D+00 + 24 -0.242555D+00 0.811044D-01 -0.101055D+00 0.245852D+00 + 25 0.102351D+00 0.575513D-02 -0.337391D-02 -0.118801D-01 0.865829D-01 + 26 -0.443925D-01 -0.643869D-02 0.491731D-02 0.904920D-02 -0.403116D-01 + 27 -0.253530D+00 0.126811D-01 -0.473584D-02 -0.164228D-01 -0.106056D+00 + 28 -0.341213D-02 0.633616D-02 0.225413D-01 0.122918D-03 0.708371D-02 + 29 -0.143497D-01 -0.349990D-02 -0.347278D-01 0.356114D-02 -0.418786D-02 + 30 -0.783034D-01 0.273890D-03 0.240952D-01 0.151772D-01 -0.180078D-02 + 31 0.163421D-01 -0.943012D-02 -0.591094D-02 0.288797D-02 -0.107318D-01 + 32 -0.186869D-02 0.197206D-02 -0.277284D-02 -0.725028D-03 0.181911D-02 + 33 -0.181232D-02 -0.111611D-02 0.252697D-02 -0.528648D-03 0.120615D-02 + 26 27 28 29 30 + 26 0.772168D-01 + 27 0.634888D-01 0.262257D+00 + 28 0.253897D-01 0.499233D-02 0.265835D+00 + 29 -0.278019D-01 -0.128094D-01 -0.711715D-02 0.429271D+00 + 30 -0.306539D-01 0.785443D-02 0.331130D-02 0.343819D-01 0.678515D-01 + 31 -0.552384D-02 -0.567502D-02 -0.963205D-01 -0.512264D-01 -0.689621D-02 + 32 -0.254235D-02 0.580980D-03 -0.272499D-02 -0.410549D-01 -0.274892D-02 + 33 -0.335984D-02 -0.118615D-02 -0.757489D-03 -0.414197D-02 -0.151198D-01 + 31 32 33 + 31 0.880796D-01 + 32 -0.267171D-01 0.888594D-01 + 33 -0.196741D-02 0.514213D-02 0.297673D-01 + Leave Link 716 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 4 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000050116 + Cycle 3 NS= 96 Truncation Error = 0.000000084 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003689 at pt 14 + Maximum DWI gradient std dev = 0.003438350 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.299963 + Old End Point Energy = -210.299963 + Corrected End Point Energy = -210.299960 + Predictor End-Start Dist. = 0.077028 + Old End-Start Dist. = 0.077028 + New End-Start Dist. = 0.076933 + New End-Old End Dist. = 0.000335 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 4 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.370685 -0.524694 0.035693 + 2 1 1.592520 -0.996786 0.990084 + 3 1 1.803284 -0.987070 -0.848370 + 4 7 1.173183 0.809800 0.070870 + 5 1 1.316269 1.245854 -0.838105 + 6 1 -0.136247 1.011650 0.210076 + 7 6 -1.329900 0.530181 0.035960 + 8 1 -1.701912 1.039406 -0.855667 + 9 1 -1.779564 0.848649 0.979972 + 10 8 -1.123529 -0.788144 -0.087667 + 11 1 -0.049371 -0.970251 -0.084492 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07693 + NET REACTION COORDINATE UP TO THIS POINT = 0.29620 + # OF POINTS ALONG THE PATH = 4 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 5 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.372397 -0.521423 0.035696 + 2 1 0 1.586818 -0.997673 0.989692 + 3 1 0 1.797764 -0.988285 -0.849717 + 4 7 0 1.174589 0.807434 0.071271 + 5 1 0 1.312618 1.241526 -0.839713 + 6 1 0 -0.161368 1.008870 0.206478 + 7 6 0 -1.328055 0.530790 0.036207 + 8 1 0 -1.705152 1.036906 -0.854962 + 9 1 0 -1.783540 0.846089 0.978276 + 10 8 0 -1.123009 -0.788268 -0.087665 + 11 1 0 -0.072302 -0.967352 -0.085153 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087611 0.000000 + 3 H 1.087591 1.851489 0.000000 + 4 N 1.343970 2.066843 2.112149 0.000000 + 5 H 1.969240 2.904466 2.282000 1.018519 0.000000 + 6 H 2.173337 2.774129 2.990380 1.357806 1.822438 + 7 C 2.898205 3.426633 3.586530 2.518132 2.871504 + 8 H 3.562719 4.287111 4.046214 3.033723 3.024737 + 9 H 3.566298 3.841731 4.419528 3.094298 3.612153 + 10 O 2.512662 2.923646 3.025169 2.801871 3.258514 + 11 H 1.516777 1.977091 2.020432 2.174643 2.714131 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.272286 0.000000 + 8 H 1.873689 1.092034 0.000000 + 9 H 1.803778 1.092875 1.844808 0.000000 + 10 O 2.059363 1.340634 2.063709 2.060013 0.000000 + 11 H 1.999608 1.958589 2.697379 2.710680 1.065862 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.6673938 4.9662371 3.8866152 + Leave Link 202 at Thu Aug 8 18:20:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.9495875709 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037916397 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.9457959312 Hartrees. + Leave Link 301 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:20:24 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001932 -0.000313 -0.000233 + Rot= 1.000000 0.000065 0.000001 -0.000008 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392447780223 + Leave Link 401 at Thu Aug 8 18:20:26 2024, MaxMem= 939524096 cpu: 16.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.301917888452 + DIIS: error= 1.56D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.301917888452 IErMin= 1 ErrMin= 1.56D-03 + ErrMax= 1.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-04 BMatP= 6.16D-04 + IDIUse=3 WtCom= 9.84D-01 WtEn= 1.56D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + GapD= 0.577 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.46D-04 MaxDP=9.41D-03 OVMax= 1.70D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-04 CP: 1.00D+00 + E= -210.302656123715 Delta-E= -0.000738235263 Rises=F Damp=F + DIIS: error= 7.73D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.302656123715 IErMin= 2 ErrMin= 7.73D-04 + ErrMax= 7.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 6.16D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 7.73D-03 + Coeff-Com: 0.193D+00 0.807D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.191D+00 0.809D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=5.38D-05 MaxDP=2.85D-03 DE=-7.38D-04 OVMax= 4.43D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.33D-05 CP: 1.00D+00 1.05D+00 + E= -210.302747808160 Delta-E= -0.000091684445 Rises=F Damp=F + DIIS: error= 5.13D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.302747808160 IErMin= 3 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-05 BMatP= 1.48D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: -0.591D-01 0.434D+00 0.625D+00 + Coeff-En: 0.000D+00 0.203D+00 0.797D+00 + Coeff: -0.588D-01 0.433D+00 0.626D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=1.54D-03 DE=-9.17D-05 OVMax= 4.13D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.54D-05 CP: 1.00D+00 1.09D+00 8.98D-01 + E= -210.302831204908 Delta-E= -0.000083396748 Rises=F Damp=F + DIIS: error= 1.68D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.302831204908 IErMin= 4 ErrMin= 1.68D-04 + ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 8.40D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03 + Coeff-Com: -0.200D-01-0.842D-02 0.150D+00 0.879D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.200D-01-0.841D-02 0.149D+00 0.879D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.21D-05 MaxDP=3.80D-04 DE=-8.34D-05 OVMax= 2.22D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.63D-06 CP: 1.00D+00 1.10D+00 1.01D+00 1.28D+00 + E= -210.302838456906 Delta-E= -0.000007251998 Rises=F Damp=F + DIIS: error= 8.01D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.302838456906 IErMin= 5 ErrMin= 8.01D-05 + ErrMax= 8.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 4.21D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.186D-02-0.892D-01-0.243D-01 0.468D+00 0.647D+00 + Coeff: -0.186D-02-0.892D-01-0.243D-01 0.468D+00 0.647D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=6.72D-06 MaxDP=3.28D-04 DE=-7.25D-06 OVMax= 5.91D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.37D-06 CP: 1.00D+00 1.09D+00 1.08D+00 1.46D+00 1.04D+00 + E= -210.302840797814 Delta-E= -0.000002340908 Rises=F Damp=F + DIIS: error= 1.71D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.302840797814 IErMin= 6 ErrMin= 1.71D-05 + ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-08 BMatP= 1.63D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.466D-02-0.346D-01-0.408D-01-0.248D-01 0.150D+00 0.945D+00 + Coeff: 0.466D-02-0.346D-01-0.408D-01-0.248D-01 0.150D+00 0.945D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=3.93D-06 MaxDP=1.40D-04 DE=-2.34D-06 OVMax= 6.21D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.07D-06 CP: 1.00D+00 1.09D+00 1.11D+00 1.56D+00 1.28D+00 + CP: 1.31D+00 + E= -210.302841141796 Delta-E= -0.000000343982 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.302841141796 IErMin= 7 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 9.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.216D-02-0.612D-02-0.360D-01-0.290D-01 0.262D+00 + Coeff-Com: 0.810D+00 + Coeff: 0.114D-02-0.216D-02-0.612D-02-0.360D-01-0.290D-01 0.262D+00 + Coeff: 0.810D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=8.93D-07 MaxDP=5.22D-05 DE=-3.44D-07 OVMax= 1.27D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.72D-07 CP: 1.00D+00 1.09D+00 1.11D+00 1.58D+00 1.33D+00 + CP: 1.46D+00 1.16D+00 + E= -210.302841170469 Delta-E= -0.000000028673 Rises=F Damp=F + DIIS: error= 2.60D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.302841170469 IErMin= 8 ErrMin= 2.60D-06 + ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.42D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.651D-03 0.772D-02 0.783D-02-0.109D-01-0.581D-01-0.103D+00 + Coeff-Com: 0.349D+00 0.808D+00 + Coeff: -0.651D-03 0.772D-02 0.783D-02-0.109D-01-0.581D-01-0.103D+00 + Coeff: 0.349D+00 0.808D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=4.73D-07 MaxDP=2.18D-05 DE=-2.87D-08 OVMax= 6.68D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.36D+00 + CP: 1.54D+00 1.33D+00 1.17D+00 + E= -210.302841178733 Delta-E= -0.000000008265 Rises=F Damp=F + DIIS: error= 1.05D-06 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.302841178733 IErMin= 9 ErrMin= 1.05D-06 + ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 3.78D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-03 0.193D-02 0.249D-02 0.400D-02-0.102D-01-0.566D-01 + Coeff-Com: -0.333D-01 0.139D+00 0.953D+00 + Coeff: -0.279D-03 0.193D-02 0.249D-02 0.400D-02-0.102D-01-0.566D-01 + Coeff: -0.333D-01 0.139D+00 0.953D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.55D-07 MaxDP=9.79D-06 DE=-8.26D-09 OVMax= 2.55D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.28D-08 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.38D+00 1.38D+00 1.31D+00 + E= -210.302841179748 Delta-E= -0.000000001015 Rises=F Damp=F + DIIS: error= 3.14D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.302841179748 IErMin=10 ErrMin= 3.14D-07 + ErrMax= 3.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.520D-04-0.102D-02-0.865D-03 0.315D-02 0.735D-02 0.667D-02 + Coeff-Com: -0.653D-01-0.119D+00 0.203D+00 0.967D+00 + Coeff: 0.520D-04-0.102D-02-0.865D-03 0.315D-02 0.735D-02 0.667D-02 + Coeff: -0.653D-01-0.119D+00 0.203D+00 0.967D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=1.95D-06 DE=-1.01D-09 OVMax= 8.17D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.39D+00 1.46D+00 1.51D+00 1.32D+00 + E= -210.302841179881 Delta-E= -0.000000000133 Rises=F Damp=F + DIIS: error= 6.60D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.302841179881 IErMin=11 ErrMin= 6.60D-08 + ErrMax= 6.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 3.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-04-0.287D-03-0.247D-03 0.161D-03 0.162D-02 0.454D-02 + Coeff-Com: -0.467D-02-0.270D-01-0.372D-01 0.141D+00 0.922D+00 + Coeff: 0.259D-04-0.287D-03-0.247D-03 0.161D-03 0.162D-02 0.454D-02 + Coeff: -0.467D-02-0.270D-01-0.372D-01 0.141D+00 0.922D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=1.55D-08 MaxDP=3.59D-07 DE=-1.33D-10 OVMax= 1.48D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.64D-09 CP: 1.00D+00 1.09D+00 1.12D+00 1.59D+00 1.37D+00 + CP: 1.55D+00 1.38D+00 1.46D+00 1.54D+00 1.47D+00 + CP: 1.23D+00 + E= -210.302841179884 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.302841179884 IErMin=12 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-13 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-05 0.624D-04 0.608D-04-0.337D-03-0.484D-03-0.140D-03 + Coeff-Com: 0.673D-02 0.787D-02-0.316D-01-0.809D-01 0.171D+00 0.928D+00 + Coeff: -0.138D-05 0.624D-04 0.608D-04-0.337D-03-0.484D-03-0.140D-03 + Coeff: 0.673D-02 0.787D-02-0.316D-01-0.809D-01 0.171D+00 0.928D+00 + Gap= 0.336 Goal= None Shift= 0.000 + RMSDP=5.03D-09 MaxDP=1.20D-07 DE=-2.61D-12 OVMax= 4.76D-07 + + SCF Done: E(RwB97XD) = -210.302841180 A.U. after 12 cycles + NFock= 12 Conv=0.50D-08 -V/T= 2.0045 + KE= 2.093704580470D+02 PE=-7.516369369056D+02 EE= 2.020178417474D+02 + Leave Link 502 at Thu Aug 8 18:21:23 2024, MaxMem= 939524096 cpu: 555.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22285320D+02 + + Leave Link 801 at Thu Aug 8 18:21:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:21:24 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:21:24 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:22:15 2024, MaxMem= 939524096 cpu: 511.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.16D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.75D-02 4.19D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.12D-04 3.31D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.68D-06 3.57D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.87D-08 3.27D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 2.89D-10 2.34D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.22D-12 2.73D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.77D-14 2.01D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 220 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 2072.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:25:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 1394.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 5.83283888D-01 2.39040909D-01-3.93250180D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.021359378 0.037948350 0.000232425 + 2 1 -0.005739211 -0.000963055 -0.000355660 + 3 1 -0.005471414 -0.001335890 -0.001331976 + 4 7 0.020350240 -0.031948935 0.004941654 + 5 1 -0.003431460 -0.003982886 -0.001488092 + 6 1 -0.025206720 -0.002256077 -0.003276966 + 7 6 0.020755676 0.010475809 0.003319929 + 8 1 -0.003517142 -0.002462082 0.000676728 + 9 1 -0.004330164 -0.002561555 -0.001690873 + 10 8 0.006186606 -0.004884159 -0.000337442 + 11 1 -0.020955789 0.001970479 -0.000689727 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.037948350 RMS 0.012563245 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.224158D+00 + 2 -0.188085D+00 0.575121D+00 + 3 -0.571925D-01 -0.257156D-01 0.646272D+00 + 4 -0.405767D-01 0.420295D-01 -0.488620D-01 0.412979D-01 + 5 0.286796D-01 -0.883474D-01 0.904590D-01 -0.321230D-01 0.112514D+00 + 6 -0.394866D-01 0.990211D-01 -0.278026D+00 0.473508D-01 -0.110849D+00 + 7 -0.765326D-01 0.601668D-01 0.963614D-01 0.429116D-02 -0.260334D-02 + 8 0.495593D-01 -0.897238D-01 -0.797795D-01 -0.539666D-02 0.683450D-02 + 9 0.884836D-01 -0.857984D-01 -0.248351D+00 0.111132D-01 -0.107147D-01 + 10 -0.986332D-01 0.106745D-01 0.143373D-01 0.149035D-02 0.475944D-02 + 11 0.898541D-01 -0.349641D+00 -0.229506D-01 -0.745606D-02 -0.257767D-01 + 12 0.863311D-02 0.311116D-01 -0.115634D+00 -0.248919D-02 0.307109D-01 + 13 0.133837D-02 0.552054D-02 -0.175983D-02 0.104266D-01 0.510043D-02 + 14 -0.188107D-02 -0.223323D-01 0.421888D-01 0.710545D-03 -0.521431D-02 + 15 0.903319D-03 -0.113095D-01 -0.105577D-02 0.452850D-03 0.170624D-02 + 16 0.281900D-01 0.833239D-01 0.100431D-03 -0.912855D-02 -0.201466D-02 + 17 0.147285D-01 -0.454905D-02 -0.514073D-02 -0.982625D-03 -0.817869D-03 + 18 0.680432D-03 -0.200813D-02 0.384167D-03 -0.339635D-03 0.345419D-03 + 19 -0.309501D-01 -0.323906D-01 -0.136444D-02 0.308658D-02 0.134294D-03 + 20 -0.400201D-01 -0.671196D-01 -0.308250D-02 0.117114D-01 0.242508D-02 + 21 -0.614152D-02 -0.143246D-01 0.327593D-02 0.131297D-02 0.830534D-03 + 22 0.475930D-02 0.835754D-02 -0.124376D-02 -0.225496D-02 -0.505836D-03 + 23 0.110107D-02 0.322104D-02 0.207039D-03 -0.758162D-03 -0.175357D-03 + 24 -0.352583D-03 -0.788999D-03 -0.932306D-04 0.313313D-03 -0.119516D-03 + 25 0.499584D-02 0.936116D-02 0.187433D-02 -0.121763D-02 -0.206360D-03 + 26 0.101563D-02 0.363992D-02 -0.819237D-05 -0.420489D-03 -0.179466D-03 + 27 0.126002D-02 0.329462D-02 0.246196D-03 -0.466118D-03 -0.101612D-03 + 28 -0.782856D-01 -0.688405D-01 -0.613495D-02 0.920654D-02 0.284903D-02 + 29 0.559248D-01 0.501962D-01 0.395968D-02 -0.104160D-01 -0.208000D-02 + 30 0.381591D-02 0.539486D-02 -0.344564D-02 -0.148314D-02 -0.517343D-03 + 31 0.615364D-01 0.698821D-01 0.388401D-02 -0.166213D-01 -0.406958D-02 + 32 -0.108769D-01 -0.104652D-01 -0.137378D-03 0.310142D-02 0.817936D-03 + 33 -0.603265D-03 0.112301D-02 -0.357166D-02 -0.690311D-02 -0.175007D-02 + 6 7 8 9 10 + 6 0.283633D+00 + 7 -0.636621D-02 0.731795D-01 + 8 0.934647D-02 -0.571523D-01 0.106561D+00 + 9 -0.146420D-01 -0.973451D-01 0.980117D-01 0.253241D+00 + 10 -0.142575D-02 0.158645D-01 0.212197D-01 0.454017D-02 0.151108D+00 + 11 0.379257D-02 -0.467014D-02 -0.256958D-01 -0.275608D-02 0.629116D-02 + 12 0.970211D-02 0.517980D-03 -0.281523D-01 0.643644D-02 -0.627191D-01 + 13 -0.115778D-02 -0.753609D-02 -0.158481D-02 -0.249229D-02 -0.446343D-01 + 14 -0.182335D-02 -0.901342D-03 0.212746D-02 -0.313838D-03 -0.114972D-01 + 15 0.169931D-02 -0.690766D-03 -0.856447D-03 0.313426D-02 0.568223D-01 + 16 0.148045D-02 -0.682866D-02 -0.591938D-02 -0.424989D-02 0.440000D-01 + 17 0.242252D-03 0.112911D-02 -0.190321D-02 0.433635D-03 0.409873D-02 + 18 -0.260658D-03 0.742118D-03 -0.123225D-02 -0.799815D-04 0.254373D-02 + 19 -0.206064D-03 0.358784D-02 0.143664D-02 0.103161D-02 -0.817902D-01 + 20 -0.400858D-03 0.603558D-02 0.334717D-02 0.221008D-02 -0.685540D-01 + 21 -0.563818D-03 0.242441D-02 0.851308D-03 0.810943D-03 -0.248720D-01 + 22 0.270639D-03 0.561708D-04 -0.890624D-04 -0.123150D-03 0.488608D-02 + 23 -0.184633D-03 -0.934714D-04 -0.143812D-03 -0.645000D-05 0.227222D-02 + 24 -0.287322D-04 0.140738D-03 0.118763D-04 0.424033D-04 -0.859083D-03 + 25 0.236560D-03 -0.118637D-02 -0.665167D-03 -0.647229D-03 0.949559D-02 + 26 0.152086D-05 -0.498849D-03 -0.305358D-03 -0.123804D-04 0.384705D-02 + 27 0.820955D-04 -0.576440D-03 -0.766940D-04 -0.191311D-03 0.409995D-02 + 28 -0.470677D-03 0.592988D-02 0.299640D-02 0.193573D-02 -0.364254D-01 + 29 -0.275326D-04 -0.406035D-02 -0.180726D-02 -0.727532D-03 0.344770D-01 + 30 0.144433D-02 -0.582807D-03 0.168870D-03 0.100461D-02 0.580291D-02 + 31 -0.225444D-03 -0.108254D-01 -0.440468D-02 -0.224672D-02 0.346382D-01 + 32 0.881314D-03 0.264824D-02 0.709021D-03 -0.326026D-03 -0.758863D-02 + 33 -0.303890D-02 0.537472D-02 0.170698D-02 -0.140522D-02 0.172947D-02 + 11 12 13 14 15 + 11 0.531532D+00 + 12 -0.149030D+00 0.467662D+00 + 13 -0.197723D-01 0.443849D-01 0.474615D-01 + 14 -0.990984D-01 0.114655D+00 0.161830D-01 0.124771D+00 + 15 0.165216D+00 -0.354939D+00 -0.527054D-01 -0.153874D+00 0.352079D+00 + 16 -0.590039D-01 0.153317D-01 -0.734159D-02 -0.235422D-02 -0.467953D-02 + 17 -0.212068D-01 0.449278D-02 -0.543004D-02 0.146957D-02 0.642552D-03 + 18 0.550868D-02 -0.139795D-01 0.138657D-01 -0.207782D-02 -0.286815D-02 + 19 0.468212D-01 0.603679D-03 0.294367D-02 0.804431D-03 0.335265D-02 + 20 0.500670D-01 0.392151D-02 -0.487586D-04 0.109984D-02 0.204613D-02 + 21 0.834955D-02 -0.292170D-02 0.258469D-02 0.172614D-02 0.287030D-02 + 22 -0.706566D-02 -0.140635D-02 -0.314709D-03 0.194890D-03 0.118570D-03 + 23 -0.213769D-02 -0.614129D-03 0.142643D-03 0.210003D-03 0.191299D-03 + 24 0.388291D-03 0.105103D-02 -0.477851D-03 0.416714D-05 0.150736D-03 + 25 -0.714888D-02 -0.586822D-03 -0.287248D-03 -0.352891D-03 -0.105391D-02 + 26 -0.212042D-02 0.162608D-03 0.710600D-04 -0.128359D-03 -0.266711D-03 + 27 -0.232840D-02 0.718702D-03 -0.718802D-03 -0.118467D-03 -0.146014D-03 + 28 0.328650D-01 0.270045D-02 -0.959318D-03 0.951505D-03 -0.132586D-03 + 29 -0.519666D-01 -0.648156D-02 -0.810961D-03 -0.210706D-02 -0.347029D-02 + 30 -0.510455D-02 0.507746D-02 -0.141198D-02 -0.632425D-03 -0.675153D-03 + 31 -0.707146D-01 -0.497048D-02 -0.109689D-02 -0.185758D-02 -0.238754D-02 + 32 -0.395548D-02 -0.775791D-03 0.629236D-03 -0.797048D-03 -0.253008D-04 + 33 -0.108514D-02 -0.317265D-02 -0.111486D-03 0.266091D-03 -0.249041D-03 + 16 17 18 19 20 + 16 0.251687D-01 + 17 0.565278D-02 0.940972D-01 + 18 -0.108226D-01 0.277851D-02 0.579714D-01 + 19 -0.819507D-03 -0.597038D-02 -0.744327D-02 0.334659D+00 + 20 0.530335D-01 -0.374733D-01 -0.314763D-02 -0.167970D+00 0.506089D+00 + 21 0.122633D-01 0.148469D-02 -0.407291D-01 -0.266926D-01 -0.224806D-01 + 22 -0.152666D-01 0.608710D-02 -0.158207D-01 -0.672346D-01 0.526956D-01 + 23 -0.416764D-02 0.353130D-02 -0.658967D-02 0.398605D-01 -0.853137D-01 + 24 0.867928D-03 0.638735D-03 -0.284170D-02 -0.734258D-01 0.882442D-01 + 25 -0.229360D-01 0.122666D-02 0.175740D-01 -0.802843D-01 0.430860D-01 + 26 -0.689954D-02 0.166255D-02 0.645128D-02 0.289171D-01 -0.542209D-01 + 27 -0.327759D-02 0.141077D-03 0.375204D-03 0.952256D-01 -0.467468D-01 + 28 0.326633D-01 -0.182033D-01 -0.218678D-02 -0.109174D+00 0.139454D-01 + 29 -0.706155D-01 -0.324445D-01 -0.127908D-03 0.567682D-01 -0.295423D+00 + 30 -0.620563D-02 -0.496207D-02 -0.970553D-03 0.485064D-02 -0.206959D-01 + 31 -0.677011D-01 -0.233658D-02 0.120689D-02 0.259748D-01 0.960851D-01 + 32 0.896469D-02 -0.236593D-02 0.995137D-04 0.315884D-01 -0.234780D-01 + 33 -0.808621D-03 -0.751426D-03 0.299895D-02 0.406792D-02 0.132334D-03 + 21 22 23 24 25 + 21 0.608445D+00 + 22 -0.766572D-01 0.727143D-01 + 23 0.847072D-01 -0.521669D-01 0.113346D+00 + 24 -0.241591D+00 0.827433D-01 -0.999424D-01 0.245275D+00 + 25 0.102985D+00 0.578135D-02 -0.346605D-02 -0.121333D-01 0.893779D-01 + 26 -0.435795D-01 -0.661646D-02 0.475384D-02 0.886745D-02 -0.400503D-01 + 27 -0.252122D+00 0.129352D-01 -0.453184D-02 -0.165832D-01 -0.107708D+00 + 28 -0.275073D-02 0.574598D-02 0.227158D-01 0.396292D-03 0.645116D-02 + 29 -0.156138D-01 -0.284993D-02 -0.343158D-01 0.343109D-02 -0.361094D-02 + 30 -0.754377D-01 0.264273D-03 0.240642D-01 0.152004D-01 -0.175121D-02 + 31 0.155440D-01 -0.887232D-02 -0.544001D-02 0.278699D-02 -0.101904D-01 + 32 -0.195091D-02 0.195873D-02 -0.297587D-02 -0.734887D-03 0.182679D-02 + 33 -0.203660D-02 -0.108080D-02 0.269944D-02 -0.581684D-03 0.121112D-02 + 26 27 28 29 30 + 26 0.770072D-01 + 27 0.624361D-01 0.260980D+00 + 28 0.256724D-01 0.465907D-02 0.304200D+00 + 29 -0.273837D-01 -0.125446D-01 -0.177636D-01 0.439775D+00 + 30 -0.305125D-01 0.790813D-02 0.312575D-02 0.357492D-01 0.632094D-01 + 31 -0.503757D-02 -0.543264D-02 -0.139353D+00 -0.370428D-01 -0.642470D-02 + 32 -0.272530D-02 0.576583D-03 0.281191D-02 -0.424436D-01 -0.295230D-02 + 33 -0.353963D-02 -0.126730D-02 -0.114157D-02 -0.414677D-02 -0.133152D-01 + 31 32 33 + 31 0.132511D+00 + 32 -0.350639D-01 0.876795D-01 + 33 -0.173436D-02 0.534518D-02 0.256393D-01 + Leave Link 716 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 5 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000031301 + Cycle 3 NS= 96 Truncation Error = 0.000000054 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004242 at pt 28 + Maximum DWI gradient std dev = 0.003249520 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.302841 + Old End Point Energy = -210.302841 + Corrected End Point Energy = -210.302840 + Predictor End-Start Dist. = 0.077077 + Old End-Start Dist. = 0.077077 + New End-Start Dist. = 0.077029 + New End-Old End Dist. = 0.000283 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 5 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.372403 -0.521412 0.035696 + 2 1 1.586797 -0.997675 0.989685 + 3 1 1.797744 -0.988286 -0.849718 + 4 7 1.174596 0.807427 0.071272 + 5 1 1.312603 1.241508 -0.839714 + 6 1 -0.161382 1.008886 0.206475 + 7 6 -1.328055 0.530786 0.036207 + 8 1 -1.705164 1.036897 -0.854958 + 9 1 -1.783554 0.846079 0.978268 + 10 8 -1.123020 -0.788263 -0.087665 + 11 1 -0.072188 -0.967380 -0.085154 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07703 + NET REACTION COORDINATE UP TO THIS POINT = 0.37322 + # OF POINTS ALONG THE PATH = 5 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 6 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.374354 -0.518134 0.035729 + 2 1 0 1.580753 -0.998745 0.989351 + 3 1 0 1.792047 -0.989792 -0.851106 + 4 7 0 1.176188 0.805068 0.071609 + 5 1 0 1.309185 1.237608 -0.841185 + 6 1 0 -0.187885 1.006938 0.203285 + 7 6 0 -1.326311 0.531926 0.036526 + 8 1 0 -1.709093 1.034344 -0.854272 + 9 1 0 -1.788417 0.843382 0.976497 + 10 8 0 -1.122705 -0.788741 -0.087707 + 11 1 0 -0.092853 -0.965969 -0.085899 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087650 0.000000 + 3 H 1.087844 1.852567 0.000000 + 4 N 1.338440 2.063896 2.110026 0.000000 + 5 H 1.963633 2.902738 2.279159 1.018809 0.000000 + 6 H 2.189637 2.787247 3.003132 1.385202 1.839930 + 7 C 2.897623 3.420797 3.581574 2.517606 2.866044 + 8 H 3.565100 4.284330 4.044146 3.038860 3.025144 + 9 H 3.569578 3.839909 4.418187 3.099866 3.613104 + 10 O 2.514710 2.917677 3.019765 2.801877 3.253907 + 11 H 1.538846 1.989521 2.034443 2.184456 2.718809 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.244773 0.000000 + 8 H 1.852904 1.092001 0.000000 + 9 H 1.785024 1.092745 1.842409 0.000000 + 10 O 2.045245 1.342032 2.062792 2.059011 0.000000 + 11 H 1.996252 1.944247 2.684005 2.697660 1.044992 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7009978 4.9640255 3.8879133 + Leave Link 202 at Thu Aug 8 18:28:06 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.0684518985 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037940906 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.0646578079 Hartrees. + Leave Link 301 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001959 -0.000339 -0.000224 + Rot= 1.000000 0.000059 0.000007 -0.000022 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.392778560646 + Leave Link 401 at Thu Aug 8 18:28:09 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.305099883994 + DIIS: error= 1.24D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.305099883994 IErMin= 1 ErrMin= 1.24D-03 + ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 5.93D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + GapD= 0.580 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.45D-04 MaxDP=9.06D-03 OVMax= 1.62D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.45D-04 CP: 1.00D+00 + E= -210.305815114558 Delta-E= -0.000715230564 Rises=F Damp=F + DIIS: error= 7.23D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.305815114558 IErMin= 2 ErrMin= 7.23D-04 + ErrMax= 7.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 5.93D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.23D-03 + Coeff-Com: 0.163D+00 0.837D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.162D+00 0.838D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=5.11D-05 MaxDP=2.60D-03 DE=-7.15D-04 OVMax= 4.13D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.03D-05 CP: 1.00D+00 1.06D+00 + E= -210.305895285374 Delta-E= -0.000080170815 Rises=F Damp=F + DIIS: error= 4.66D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.305895285374 IErMin= 3 ErrMin= 4.66D-04 + ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-05 BMatP= 1.23D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03 + Coeff-Com: -0.554D-01 0.441D+00 0.615D+00 + Coeff-En: 0.000D+00 0.177D+00 0.823D+00 + Coeff: -0.551D-01 0.439D+00 0.616D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=2.51D-05 MaxDP=1.52D-03 DE=-8.02D-05 OVMax= 3.78D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.38D-05 CP: 1.00D+00 1.10D+00 9.01D-01 + E= -210.305967072210 Delta-E= -0.000071786836 Rises=F Damp=F + DIIS: error= 1.70D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.305967072210 IErMin= 4 ErrMin= 1.70D-04 + ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-06 BMatP= 7.32D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03 + Coeff-Com: -0.189D-01-0.125D-01 0.151D+00 0.880D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.188D-01-0.125D-01 0.151D+00 0.880D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.15D-05 MaxDP=3.45D-04 DE=-7.18D-05 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.15D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.305973750730 Delta-E= -0.000006678520 Rises=F Damp=F + DIIS: error= 6.60D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.305973750730 IErMin= 5 ErrMin= 6.60D-05 + ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-06 BMatP= 3.89D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-02-0.880D-01-0.187D-01 0.453D+00 0.655D+00 + Coeff: -0.194D-02-0.880D-01-0.187D-01 0.453D+00 0.655D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=6.19D-06 MaxDP=2.84D-04 DE=-6.68D-06 OVMax= 5.55D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.16D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.45D+00 1.05D+00 + E= -210.305975726524 Delta-E= -0.000001975794 Rises=F Damp=F + DIIS: error= 1.73D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.305975726524 IErMin= 6 ErrMin= 1.73D-05 + ErrMax= 1.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-08 BMatP= 1.37D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.432D-02-0.350D-01-0.392D-01-0.199D-01 0.173D+00 0.916D+00 + Coeff: 0.432D-02-0.350D-01-0.392D-01-0.199D-01 0.173D+00 0.916D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=3.54D-06 MaxDP=1.16D-04 DE=-1.98D-06 OVMax= 5.73D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.03D-06 CP: 1.00D+00 1.11D+00 1.12D+00 1.55D+00 1.28D+00 + CP: 1.27D+00 + E= -210.305976026913 Delta-E= -0.000000300389 Rises=F Damp=F + DIIS: error= 6.68D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.305976026913 IErMin= 7 ErrMin= 6.68D-06 + ErrMax= 6.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 9.23D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.132D-02-0.385D-02-0.835D-02-0.376D-01-0.171D-01 0.305D+00 + Coeff-Com: 0.761D+00 + Coeff: 0.132D-02-0.385D-02-0.835D-02-0.376D-01-0.171D-01 0.305D+00 + Coeff: 0.761D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=8.40D-07 MaxDP=4.88D-05 DE=-3.00D-07 OVMax= 1.19D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.66D-07 CP: 1.00D+00 1.11D+00 1.12D+00 1.56D+00 1.34D+00 + CP: 1.43D+00 1.13D+00 + E= -210.305976055095 Delta-E= -0.000000028183 Rises=F Damp=F + DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.305976055095 IErMin= 8 ErrMin= 2.57D-06 + ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 1.59D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.601D-03 0.767D-02 0.742D-02-0.112D-01-0.610D-01-0.966D-01 + Coeff-Com: 0.304D+00 0.850D+00 + Coeff: -0.601D-03 0.767D-02 0.742D-02-0.112D-01-0.610D-01-0.966D-01 + Coeff: 0.304D+00 0.850D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=4.77D-07 MaxDP=2.10D-05 DE=-2.82D-08 OVMax= 6.96D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.51D+00 1.32D+00 1.18D+00 + E= -210.305976063202 Delta-E= -0.000000008107 Rises=F Damp=F + DIIS: error= 9.71D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.305976063202 IErMin= 9 ErrMin= 9.71D-07 + ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-10 BMatP= 3.43D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.259D-03 0.184D-02 0.234D-02 0.414D-02-0.103D-01-0.546D-01 + Coeff-Com: -0.423D-01 0.117D+00 0.982D+00 + Coeff: -0.259D-03 0.184D-02 0.234D-02 0.414D-02-0.103D-01-0.546D-01 + Coeff: -0.423D-01 0.117D+00 0.982D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.51D-07 MaxDP=9.15D-06 DE=-8.11D-09 OVMax= 2.52D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.73D-08 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.39D+00 1.33D+00 + E= -210.305976064163 Delta-E= -0.000000000961 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.305976064163 IErMin=10 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 2.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.488D-04-0.101D-02-0.810D-03 0.303D-02 0.752D-02 0.657D-02 + Coeff-Com: -0.548D-01-0.123D+00 0.176D+00 0.987D+00 + Coeff: 0.488D-04-0.101D-02-0.810D-03 0.303D-02 0.752D-02 0.657D-02 + Coeff: -0.548D-01-0.123D+00 0.176D+00 0.987D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=5.87D-08 MaxDP=1.94D-06 DE=-9.61D-10 OVMax= 7.79D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.72D-08 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.46D+00 1.53D+00 1.35D+00 + E= -210.305976064280 Delta-E= -0.000000000117 Rises=F Damp=F + DIIS: error= 6.64D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.305976064280 IErMin=11 ErrMin= 6.64D-08 + ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-12 BMatP= 2.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.284D-03-0.235D-03 0.139D-03 0.170D-02 0.444D-02 + Coeff-Com: -0.293D-02-0.267D-01-0.459D-01 0.155D+00 0.915D+00 + Coeff: 0.246D-04-0.284D-03-0.235D-03 0.139D-03 0.170D-02 0.444D-02 + Coeff: -0.293D-02-0.267D-01-0.459D-01 0.155D+00 0.915D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=1.47D-08 MaxDP=3.61D-07 DE=-1.17D-10 OVMax= 1.41D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.54D-09 CP: 1.00D+00 1.11D+00 1.12D+00 1.57D+00 1.37D+00 + CP: 1.52D+00 1.37D+00 1.47D+00 1.55D+00 1.50D+00 + CP: 1.22D+00 + E= -210.305976064282 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 2.32D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.305976064282 IErMin=12 ErrMin= 2.32D-08 + ErrMax= 2.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 2.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-05 0.626D-04 0.575D-04-0.343D-03-0.503D-03-0.107D-03 + Coeff-Com: 0.618D-02 0.866D-02-0.322D-01-0.820D-01 0.181D+00 0.919D+00 + Coeff: -0.112D-05 0.626D-04 0.575D-04-0.343D-03-0.503D-03-0.107D-03 + Coeff: 0.618D-02 0.866D-02-0.322D-01-0.820D-01 0.181D+00 0.919D+00 + Gap= 0.340 Goal= None Shift= 0.000 + RMSDP=4.81D-09 MaxDP=1.12D-07 DE=-1.76D-12 OVMax= 4.56D-07 + + SCF Done: E(RwB97XD) = -210.305976064 A.U. after 12 cycles + NFock= 12 Conv=0.48D-08 -V/T= 2.0042 + KE= 2.094159907142D+02 PE=-7.519120050113D+02 EE= 2.021253804249D+02 + Leave Link 502 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 568.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22297666D+02 + + Leave Link 801 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:29:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:30:00 2024, MaxMem= 939524096 cpu: 510.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.17D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.82D-02 4.35D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.44D-04 3.07D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.04D-06 3.80D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 4.20D-08 3.43D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.19D-10 2.35D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.47D-12 2.82D-07. + 8 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 1.89D-14 2.05D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 4.02D-16 2.97D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 + Solved reduced A of dimension 219 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 2099.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:33:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 1493.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.23217462D-01 2.07730879D-01-3.97184424D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.025571430 0.040914755 0.000558035 + 2 1 -0.006480279 -0.001186735 -0.000349659 + 3 1 -0.006050509 -0.001690319 -0.001447984 + 4 7 0.024395306 -0.034265556 0.004508302 + 5 1 -0.003486376 -0.003926632 -0.001459199 + 6 1 -0.027853879 -0.001525122 -0.003125082 + 7 6 0.020686989 0.016523555 0.004284167 + 8 1 -0.004419636 -0.002705992 0.000722985 + 9 1 -0.005495966 -0.002898510 -0.001910799 + 10 8 0.002983965 -0.010021243 -0.000975519 + 11 1 -0.019851044 0.000781800 -0.000805248 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.040914755 RMS 0.013833540 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.223608D+00 + 2 -0.184625D+00 0.590406D+00 + 3 -0.568172D-01 -0.258321D-01 0.646541D+00 + 4 -0.407735D-01 0.405695D-01 -0.466273D-01 0.402939D-01 + 5 0.277709D-01 -0.896933D-01 0.912707D-01 -0.313000D-01 0.113755D+00 + 6 -0.372857D-01 0.998525D-01 -0.278036D+00 0.448712D-01 -0.111896D+00 + 7 -0.758870D-01 0.588402D-01 0.942689D-01 0.447298D-02 -0.228939D-02 + 8 0.487678D-01 -0.908983D-01 -0.805600D-01 -0.515133D-02 0.702939D-02 + 9 0.862017D-01 -0.864968D-01 -0.248914D+00 0.108437D-01 -0.108492D-01 + 10 -0.969816D-01 0.147897D-01 0.135846D-01 0.880713D-03 0.435936D-02 + 11 0.903109D-01 -0.365005D+00 -0.238054D-01 -0.700783D-02 -0.258473D-01 + 12 0.810273D-02 0.309432D-01 -0.117533D+00 -0.289235D-02 0.308324D-01 + 13 0.140773D-02 0.576628D-02 -0.165173D-02 0.111154D-01 0.513935D-02 + 14 -0.166014D-02 -0.228811D-01 0.426732D-01 0.910318D-03 -0.521135D-02 + 15 0.112714D-02 -0.116537D-01 -0.119250D-02 0.594579D-03 0.173634D-02 + 16 0.255051D-01 0.786887D-01 0.155665D-03 -0.858773D-02 -0.202972D-02 + 17 0.137658D-01 -0.331396D-02 -0.457351D-02 -0.105580D-02 -0.772168D-03 + 18 0.732000D-03 -0.153133D-02 0.552745D-03 -0.343533D-03 0.317730D-03 + 19 -0.289898D-01 -0.304794D-01 -0.126574D-02 0.278549D-02 0.146915D-03 + 20 -0.364583D-01 -0.625462D-01 -0.293789D-02 0.110222D-01 0.228549D-02 + 21 -0.567312D-02 -0.137271D-01 0.315744D-02 0.122661D-02 0.789183D-03 + 22 0.440255D-02 0.788132D-02 -0.112836D-02 -0.214522D-02 -0.486484D-03 + 23 0.899919D-03 0.289231D-02 0.235358D-03 -0.695711D-03 -0.157471D-03 + 24 -0.290101D-03 -0.709806D-03 -0.982015D-04 0.287991D-03 -0.119568D-03 + 25 0.462717D-02 0.891470D-02 0.176197D-02 -0.117275D-02 -0.200950D-03 + 26 0.814738D-03 0.332107D-02 -0.569657D-04 -0.386546D-03 -0.166167D-03 + 27 0.112862D-02 0.312302D-02 0.213522D-03 -0.439839D-03 -0.992680D-04 + 28 -0.728095D-01 -0.650441D-01 -0.587588D-02 0.866006D-02 0.267196D-02 + 29 0.521406D-01 0.461497D-01 0.383257D-02 -0.983528D-02 -0.193702D-02 + 30 0.367662D-02 0.514121D-02 -0.358422D-02 -0.146952D-02 -0.530167D-03 + 31 0.558910D-01 0.646985D-01 0.359516D-02 -0.155294D-01 -0.378195D-02 + 32 -0.117267D-01 -0.843183D-02 -0.246064D-03 0.293046D-02 0.715383D-03 + 33 -0.902665D-03 0.890867D-03 -0.110735D-02 -0.605154D-02 -0.145225D-02 + 6 7 8 9 10 + 6 0.283456D+00 + 7 -0.604357D-02 0.709098D-01 + 8 0.954273D-02 -0.565521D-01 0.107748D+00 + 9 -0.146345D-01 -0.952360D-01 0.990692D-01 0.253660D+00 + 10 -0.150164D-02 0.166140D-01 0.208168D-01 0.475163D-02 0.150780D+00 + 11 0.383665D-02 -0.368931D-02 -0.259529D-01 -0.284521D-02 0.783872D-03 + 12 0.971865D-02 0.100132D-02 -0.284153D-01 0.662559D-02 -0.593560D-01 + 13 -0.108614D-02 -0.805826D-02 -0.175453D-02 -0.261588D-02 -0.443378D-01 + 14 -0.182553D-02 -0.102766D-02 0.209768D-02 -0.299910D-03 -0.113356D-01 + 15 0.173477D-02 -0.773889D-03 -0.894943D-03 0.321011D-02 0.535862D-01 + 16 0.137149D-02 -0.596836D-02 -0.559792D-02 -0.391699D-02 0.416068D-01 + 17 0.229903D-03 0.107236D-02 -0.169511D-02 0.377597D-03 0.428781D-02 + 18 -0.236950D-03 0.692500D-03 -0.112390D-02 -0.992067D-04 0.243205D-02 + 19 -0.187891D-03 0.326949D-02 0.137794D-02 0.934214D-03 -0.788471D-01 + 20 -0.275721D-03 0.546884D-02 0.313291D-02 0.199942D-02 -0.646733D-01 + 21 -0.534867D-03 0.230731D-02 0.840487D-03 0.770948D-03 -0.236619D-01 + 22 0.251146D-03 0.106838D-03 -0.696896D-04 -0.109101D-03 0.451736D-02 + 23 -0.193285D-03 -0.679267D-04 -0.128411D-03 0.443322D-05 0.205923D-02 + 24 -0.246863D-04 0.133926D-03 0.136203D-04 0.358430D-04 -0.868543D-03 + 25 0.226478D-03 -0.107390D-02 -0.630874D-03 -0.608606D-03 0.888632D-02 + 26 -0.631576D-05 -0.445717D-03 -0.281857D-03 0.585180D-05 0.353500D-02 + 27 0.743604D-04 -0.538855D-03 -0.712147D-04 -0.175117D-03 0.395760D-02 + 28 -0.317579D-03 0.554791D-02 0.282770D-02 0.174266D-02 -0.339589D-01 + 29 -0.160326D-03 -0.368285D-02 -0.163180D-02 -0.567870D-03 0.322917D-01 + 30 0.144124D-02 -0.537994D-03 0.196471D-03 0.103293D-02 0.559662D-02 + 31 -0.297808D-03 -0.993350D-02 -0.403382D-02 -0.198741D-02 0.308406D-01 + 32 0.895317D-03 0.237357D-02 0.580017D-03 -0.397489D-03 -0.691452D-02 + 33 -0.295854D-02 0.472633D-02 0.140292D-02 -0.151256D-02 0.147939D-02 + 11 12 13 14 15 + 11 0.542056D+00 + 12 -0.146875D+00 0.467176D+00 + 13 -0.199577D-01 0.432666D-01 0.462649D-01 + 14 -0.981786D-01 0.113257D+00 0.156035D-01 0.124433D+00 + 15 0.164815D+00 -0.355561D+00 -0.501651D-01 -0.153177D+00 0.352485D+00 + 16 -0.550236D-01 0.136544D-01 -0.663500D-02 -0.226401D-02 -0.421009D-02 + 17 -0.186446D-01 0.384442D-02 -0.484788D-02 0.135736D-02 0.579881D-03 + 18 0.462168D-02 -0.114325D-01 0.125037D-01 -0.185352D-02 -0.260548D-02 + 19 0.439609D-01 0.463337D-03 0.270778D-02 0.753359D-03 0.309395D-02 + 20 0.462895D-01 0.361911D-02 -0.965779D-04 0.106288D-02 0.185920D-02 + 21 0.779862D-02 -0.234237D-02 0.234417D-02 0.167342D-02 0.280504D-02 + 22 -0.666289D-02 -0.130486D-02 -0.336644D-03 0.203088D-03 0.147852D-03 + 23 -0.191994D-02 -0.538243D-03 0.119594D-03 0.207035D-03 0.193215D-03 + 24 0.344524D-03 0.977181D-03 -0.456680D-03 0.836966D-05 0.148778D-03 + 25 -0.669848D-02 -0.663856D-03 -0.211099D-03 -0.334112D-03 -0.101958D-02 + 26 -0.188935D-02 0.130501D-03 0.946108D-04 -0.121388D-03 -0.261256D-03 + 27 -0.219759D-02 0.658836D-03 -0.690815D-03 -0.115821D-03 -0.133217D-03 + 28 0.305475D-01 0.255714D-02 -0.977360D-03 0.895809D-03 -0.215071D-03 + 29 -0.478580D-01 -0.620412D-02 -0.673764D-03 -0.204125D-02 -0.324103D-02 + 30 -0.481231D-02 0.494877D-02 -0.134111D-02 -0.639301D-03 -0.648880D-03 + 31 -0.665632D-01 -0.482849D-02 -0.939640D-03 -0.174459D-02 -0.216596D-02 + 32 -0.305018D-02 -0.594442D-03 0.607063D-03 -0.724083D-03 0.441338D-04 + 33 -0.881194D-03 -0.323677D-02 -0.106990D-03 0.298587D-03 -0.243160D-03 + 16 17 18 19 20 + 16 0.452531D-01 + 17 0.120802D-01 0.964042D-01 + 18 -0.759748D-02 0.384899D-02 0.580036D-01 + 19 -0.216199D-01 -0.100975D-01 -0.874350D-02 0.357182D+00 + 20 0.419318D-01 -0.424221D-01 -0.351921D-02 -0.158466D+00 0.516926D+00 + 21 0.938443D-02 0.890870D-03 -0.438201D-01 -0.245449D-01 -0.204228D-01 + 22 -0.149641D-01 0.666102D-02 -0.172218D-01 -0.695186D-01 0.516740D-01 + 23 -0.404546D-02 0.390898D-02 -0.711681D-02 0.395274D-01 -0.849911D-01 + 24 0.681211D-03 0.692315D-03 -0.297493D-02 -0.748961D-01 0.872356D-01 + 25 -0.228396D-01 0.142488D-02 0.189811D-01 -0.827575D-01 0.419513D-01 + 26 -0.686387D-02 0.190680D-02 0.700004D-02 0.283175D-01 -0.542000D-01 + 27 -0.306256D-02 0.191556D-03 0.498849D-03 0.967089D-01 -0.460270D-01 + 28 0.305377D-01 -0.197305D-01 -0.218281D-02 -0.106963D+00 0.189415D-01 + 29 -0.655536D-01 -0.350048D-01 -0.757714D-03 0.518588D-01 -0.301628D+00 + 30 -0.582625D-02 -0.540385D-02 -0.843296D-03 0.436236D-02 -0.214254D-01 + 31 -0.622879D-01 -0.356035D-02 0.747859D-03 0.227508D-01 0.887051D-01 + 32 0.867749D-02 -0.172453D-02 0.114027D-03 0.331006D-01 -0.239099D-01 + 33 -0.633832D-03 -0.678174D-03 0.295717D-02 0.407536D-02 -0.105246D-03 + 21 22 23 24 25 + 21 0.606196D+00 + 22 -0.774892D-01 0.751479D-01 + 23 0.835654D-01 -0.521632D-01 0.112635D+00 + 24 -0.240560D+00 0.844540D-01 -0.986903D-01 0.244666D+00 + 25 0.103602D+00 0.587156D-02 -0.353786D-02 -0.123833D-01 0.924155D-01 + 26 -0.426592D-01 -0.677599D-02 0.458783D-02 0.867514D-02 -0.396774D-01 + 27 -0.250545D+00 0.132000D-01 -0.431765D-02 -0.167360D-01 -0.109424D+00 + 28 -0.211049D-02 0.514143D-02 0.228614D-01 0.670249D-03 0.578913D-02 + 29 -0.167504D-01 -0.217961D-02 -0.338758D-01 0.329795D-02 -0.300449D-02 + 30 -0.728589D-01 0.265094D-03 0.240047D-01 0.151944D-01 -0.170117D-02 + 31 0.146149D-01 -0.822305D-02 -0.495743D-02 0.266732D-02 -0.953481D-02 + 32 -0.199856D-02 0.191838D-02 -0.315802D-02 -0.747837D-03 0.179336D-02 + 33 -0.226904D-02 -0.106482D-02 0.285314D-02 -0.628604D-03 0.122892D-02 + 26 27 28 29 30 + 26 0.766695D-01 + 27 0.612005D-01 0.259542D+00 + 28 0.259279D-01 0.431698D-02 0.344387D+00 + 29 -0.269322D-01 -0.122584D-01 -0.284505D-01 0.448146D+00 + 30 -0.303295D-01 0.793675D-02 0.293371D-02 0.369657D-01 0.582113D-01 + 31 -0.454027D-02 -0.515593D-02 -0.185354D+00 -0.229110D-01 -0.595837D-02 + 32 -0.289430D-02 0.571922D-03 0.855133D-02 -0.433867D-01 -0.316748D-02 + 33 -0.369879D-02 -0.133540D-02 -0.151892D-02 -0.415632D-02 -0.108301D-01 + 31 32 33 + 31 0.182320D+00 + 32 -0.413110D-01 0.859842D-01 + 33 -0.123124D-02 0.552647D-02 0.211643D-01 + Leave Link 716 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 6 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000029057 + Cycle 3 NS= 96 Truncation Error = 0.000000051 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004392 at pt 19 + Maximum DWI gradient std dev = 0.002965310 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.305976 + Old End Point Energy = -210.305976 + Corrected End Point Energy = -210.305975 + Predictor End-Start Dist. = 0.077095 + Old End-Start Dist. = 0.077095 + New End-Start Dist. = 0.077062 + New End-Old End Dist. = 0.000316 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 6 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.374361 -0.518122 0.035729 + 2 1 1.580727 -0.998748 0.989344 + 3 1 1.792021 -0.989795 -0.851107 + 4 7 1.176195 0.805059 0.071610 + 5 1 1.309169 1.237588 -0.841186 + 6 1 -0.187899 1.006967 0.203283 + 7 6 -1.326313 0.531925 0.036526 + 8 1 -1.709109 1.034332 -0.854267 + 9 1 -1.788436 0.843370 0.976486 + 10 8 -1.122716 -0.788738 -0.087706 + 11 1 -0.092724 -0.965991 -0.085900 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07706 + NET REACTION COORDINATE UP TO THIS POINT = 0.45029 + # OF POINTS ALONG THE PATH = 6 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 7 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.376544 -0.514770 0.035785 + 2 1 0 1.574295 -0.999961 0.989015 + 3 1 0 1.786059 -0.991543 -0.852521 + 4 7 0 1.177988 0.802661 0.071905 + 5 1 0 1.305854 1.233893 -0.842554 + 6 1 0 -0.215104 1.005885 0.200408 + 7 6 0 -1.324697 0.533434 0.036898 + 8 1 0 -1.713682 1.031669 -0.853565 + 9 1 0 -1.794153 0.840478 0.974582 + 10 8 0 -1.122633 -0.789466 -0.087781 + 11 1 0 -0.110982 -0.965699 -0.086705 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087734 0.000000 + 3 H 1.088165 1.853691 0.000000 + 4 N 1.332798 2.060970 2.107957 0.000000 + 5 H 1.958136 2.901174 2.276678 1.019091 0.000000 + 6 H 2.207450 2.801297 3.017123 1.413689 1.858244 + 7 C 2.897487 3.414964 3.576789 2.517367 2.860747 + 8 H 3.568180 4.281754 4.042471 3.044781 3.026320 + 9 H 3.573704 3.838472 4.417299 3.106425 3.614804 + 10 O 2.517263 2.911567 3.014324 2.802361 3.249802 + 11 H 1.559191 1.999627 2.045948 2.194014 2.723406 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.217022 0.000000 + 8 H 1.832283 1.092004 0.000000 + 9 H 1.766381 1.092665 1.839878 0.000000 + 10 O 2.032228 1.344038 2.062110 2.058221 0.000000 + 11 H 1.995099 1.932817 2.673238 2.687317 1.026888 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7293044 4.9602520 3.8878011 + Leave Link 202 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.1668564609 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037959934 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.1630604675 Hartrees. + Leave Link 301 at Thu Aug 8 18:36:03 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:36:04 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:36:04 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001968 -0.000360 -0.000218 + Rot= 1.000000 0.000055 0.000011 -0.000034 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.393345217569 + Leave Link 401 at Thu Aug 8 18:36:06 2024, MaxMem= 939524096 cpu: 17.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.308438289544 + DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.308438289544 IErMin= 1 ErrMin= 1.18D-03 + ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-04 BMatP= 5.57D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.584 Goal= None Shift= 0.000 + GapD= 0.584 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.41D-04 MaxDP=8.24D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.41D-04 CP: 1.00D+00 + E= -210.309107016826 Delta-E= -0.000668727282 Rises=F Damp=F + DIIS: error= 6.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.309107016826 IErMin= 2 ErrMin= 6.55D-04 + ErrMax= 6.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-05 BMatP= 5.57D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.55D-03 + Coeff-Com: 0.129D+00 0.871D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.129D+00 0.871D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.74D-05 MaxDP=2.30D-03 DE=-6.69D-04 OVMax= 3.75D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.61D-05 CP: 1.00D+00 1.08D+00 + E= -210.309175129419 Delta-E= -0.000068112593 Rises=F Damp=F + DIIS: error= 4.03D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.309175129419 IErMin= 3 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-05 BMatP= 9.64D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: -0.512D-01 0.445D+00 0.606D+00 + Coeff-En: 0.000D+00 0.127D+00 0.873D+00 + Coeff: -0.510D-01 0.444D+00 0.607D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=2.28D-05 MaxDP=1.47D-03 DE=-6.81D-05 OVMax= 3.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.16D-05 CP: 1.00D+00 1.12D+00 9.06D-01 + E= -210.309232617947 Delta-E= -0.000057488528 Rises=F Damp=F + DIIS: error= 1.54D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.309232617947 IErMin= 4 ErrMin= 1.54D-04 + ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-06 BMatP= 5.93D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 + Coeff-Com: -0.176D-01-0.172D-01 0.157D+00 0.878D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.176D-01-0.172D-01 0.157D+00 0.878D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.06D-05 MaxDP=3.18D-04 DE=-5.75D-05 OVMax= 1.87D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.52D-06 CP: 1.00D+00 1.13D+00 1.04D+00 1.27D+00 + E= -210.309238514393 Delta-E= -0.000005896446 Rises=F Damp=F + DIIS: error= 6.46D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.309238514393 IErMin= 5 ErrMin= 6.46D-05 + ErrMax= 6.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.49D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.180D-02-0.869D-01-0.128D-01 0.434D+00 0.668D+00 + Coeff: -0.180D-02-0.869D-01-0.128D-01 0.434D+00 0.668D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=5.56D-06 MaxDP=2.39D-04 DE=-5.90D-06 OVMax= 5.13D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.89D-06 CP: 1.00D+00 1.13D+00 1.10D+00 1.43D+00 1.06D+00 + E= -210.309240091638 Delta-E= -0.000001577245 Rises=F Damp=F + DIIS: error= 1.70D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.309240091638 IErMin= 6 ErrMin= 1.70D-05 + ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.49D-08 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.395D-02-0.350D-01-0.374D-01-0.148D-01 0.199D+00 0.885D+00 + Coeff: 0.395D-02-0.350D-01-0.374D-01-0.148D-01 0.199D+00 0.885D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=3.07D-06 MaxDP=1.05D-04 DE=-1.58D-06 OVMax= 5.12D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.64D-07 CP: 1.00D+00 1.13D+00 1.13D+00 1.52D+00 1.29D+00 + CP: 1.23D+00 + E= -210.309240339761 Delta-E= -0.000000248123 Rises=F Damp=F + DIIS: error= 6.64D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.309240339761 IErMin= 7 ErrMin= 6.64D-06 + ErrMax= 6.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 8.49D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-02-0.465D-02-0.962D-02-0.385D-01-0.724D-02 0.326D+00 + Coeff-Com: 0.733D+00 + Coeff: 0.135D-02-0.465D-02-0.962D-02-0.385D-01-0.724D-02 0.326D+00 + Coeff: 0.733D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=7.80D-07 MaxDP=4.41D-05 DE=-2.48D-07 OVMax= 1.10D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.47D-07 CP: 1.00D+00 1.13D+00 1.13D+00 1.54D+00 1.34D+00 + CP: 1.39D+00 1.11D+00 + E= -210.309240365994 Delta-E= -0.000000026234 Rises=F Damp=F + DIIS: error= 2.41D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.309240365994 IErMin= 8 ErrMin= 2.41D-06 + ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-09 BMatP= 1.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.548D-03 0.758D-02 0.694D-02-0.116D-01-0.638D-01-0.895D-01 + Coeff-Com: 0.270D+00 0.881D+00 + Coeff: -0.548D-03 0.758D-02 0.694D-02-0.116D-01-0.638D-01-0.895D-01 + Coeff: 0.270D+00 0.881D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.53D-07 MaxDP=1.89D-05 DE=-2.62D-08 OVMax= 6.83D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.76D-07 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.37D+00 + CP: 1.47D+00 1.30D+00 1.20D+00 + E= -210.309240373175 Delta-E= -0.000000007181 Rises=F Damp=F + DIIS: error= 8.68D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.309240373175 IErMin= 9 ErrMin= 8.68D-07 + ErrMax= 8.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-10 BMatP= 2.84D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.177D-02 0.224D-02 0.408D-02-0.110D-01-0.525D-01 + Coeff-Com: -0.464D-01 0.110D+00 0.992D+00 + Coeff: -0.238D-03 0.177D-02 0.224D-02 0.408D-02-0.110D-01-0.525D-01 + Coeff: -0.464D-01 0.110D+00 0.992D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.41D-07 MaxDP=8.21D-06 DE=-7.18D-09 OVMax= 2.39D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 6.13D-08 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.37D+00 + CP: 1.49D+00 1.35D+00 1.41D+00 1.34D+00 + E= -210.309240374019 Delta-E= -0.000000000844 Rises=F Damp=F + DIIS: error= 2.60D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.309240374019 IErMin=10 ErrMin= 2.60D-07 + ErrMax= 2.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 2.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.455D-04-0.100D-02-0.754D-03 0.299D-02 0.783D-02 0.625D-02 + Coeff-Com: -0.486D-01-0.128D+00 0.159D+00 0.100D+01 + Coeff: 0.455D-04-0.100D-02-0.754D-03 0.299D-02 0.783D-02 0.625D-02 + Coeff: -0.486D-01-0.128D+00 0.159D+00 0.100D+01 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=5.51D-08 MaxDP=1.90D-06 DE=-8.44D-10 OVMax= 7.48D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.38D+00 + CP: 1.49D+00 1.36D+00 1.48D+00 1.53D+00 1.36D+00 + E= -210.309240374115 Delta-E= -0.000000000096 Rises=F Damp=F + DIIS: error= 6.52D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.309240374115 IErMin=11 ErrMin= 6.52D-08 + ErrMax= 6.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-12 BMatP= 2.45D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.229D-04-0.279D-03-0.221D-03 0.121D-03 0.180D-02 0.429D-02 + Coeff-Com: -0.163D-02-0.268D-01-0.522D-01 0.161D+00 0.914D+00 + Coeff: 0.229D-04-0.279D-03-0.221D-03 0.121D-03 0.180D-02 0.429D-02 + Coeff: -0.163D-02-0.268D-01-0.522D-01 0.161D+00 0.914D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=3.43D-07 DE=-9.57D-11 OVMax= 1.33D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 5.26D-09 CP: 1.00D+00 1.13D+00 1.14D+00 1.55D+00 1.38D+00 + CP: 1.49D+00 1.35D+00 1.48D+00 1.56D+00 1.52D+00 + CP: 1.22D+00 + E= -210.309240374125 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 2.16D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.309240374125 IErMin=12 ErrMin= 2.16D-08 + ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-13 BMatP= 1.99D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.907D-06 0.630D-04 0.530D-04-0.349D-03-0.521D-03-0.729D-04 + Coeff-Com: 0.584D-02 0.909D-02-0.322D-01-0.826D-01 0.186D+00 0.915D+00 + Coeff: -0.907D-06 0.630D-04 0.530D-04-0.349D-03-0.521D-03-0.729D-04 + Coeff: 0.584D-02 0.909D-02-0.322D-01-0.826D-01 0.186D+00 0.915D+00 + Gap= 0.344 Goal= None Shift= 0.000 + RMSDP=4.50D-09 MaxDP=1.06D-07 DE=-1.01D-11 OVMax= 4.31D-07 + + SCF Done: E(RwB97XD) = -210.309240374 A.U. after 12 cycles + NFock= 12 Conv=0.45D-08 -V/T= 2.0040 + KE= 2.094622803886D+02 PE=-7.521488643488D+02 EE= 2.022142831186D+02 + Leave Link 502 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 569.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22780132D+02 + + Leave Link 801 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:37:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:37:59 2024, MaxMem= 939524096 cpu: 538.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.19D-02 9.76D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.89D-02 4.51D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 4.80D-04 3.13D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.47D-06 4.02D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 4.59D-08 3.55D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.48D-10 2.35D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.69D-12 2.84D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.04D-14 2.18D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-16 3.36D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:41:44 2024, MaxMem= 939524096 cpu: 2213.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:41:45 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:41:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 1420.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.59244470D-01 1.79880521D-01-4.00808248D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.029099250 0.042959896 0.000835578 + 2 1 -0.007046245 -0.001347251 -0.000371608 + 3 1 -0.006497867 -0.001963987 -0.001499527 + 4 7 0.027975597 -0.035728882 0.004090488 + 5 1 -0.003496503 -0.003868704 -0.001395128 + 6 1 -0.028671167 -0.000559093 -0.002855492 + 7 6 0.019138853 0.020748097 0.004931345 + 8 1 -0.005185918 -0.002906811 0.000767722 + 9 1 -0.006516148 -0.003195313 -0.002117269 + 10 8 -0.001010627 -0.013883417 -0.001503872 + 11 1 -0.017789225 -0.000254535 -0.000882236 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042959896 RMS 0.014725800 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222835D+00 + 2 -0.180850D+00 0.606174D+00 + 3 -0.564421D-01 -0.259757D-01 0.646561D+00 + 4 -0.410465D-01 0.389305D-01 -0.442275D-01 0.394007D-01 + 5 0.267543D-01 -0.910817D-01 0.920553D-01 -0.303722D-01 0.115044D+00 + 6 -0.350049D-01 0.100621D+00 -0.277907D+00 0.423156D-01 -0.112889D+00 + 7 -0.752114D-01 0.573162D-01 0.919724D-01 0.467694D-02 -0.198333D-02 + 8 0.478624D-01 -0.921446D-01 -0.813322D-01 -0.490577D-02 0.721391D-02 + 9 0.838128D-01 -0.871799D-01 -0.249318D+00 0.105756D-01 -0.109820D-01 + 10 -0.953925D-01 0.197420D-01 0.129170D-01 0.216604D-03 0.396377D-02 + 11 0.904730D-01 -0.380533D+00 -0.245746D-01 -0.650233D-02 -0.259323D-01 + 12 0.757557D-02 0.308359D-01 -0.119108D+00 -0.327344D-02 0.309537D-01 + 13 0.147896D-02 0.591671D-02 -0.159405D-02 0.117780D-01 0.516667D-02 + 14 -0.145959D-02 -0.234515D-01 0.431381D-01 0.111029D-02 -0.519895D-02 + 15 0.134284D-02 -0.120073D-01 -0.134668D-02 0.732267D-03 0.177028D-02 + 16 0.226532D-01 0.730328D-01 0.172477D-03 -0.796890D-02 -0.200455D-02 + 17 0.126518D-01 -0.242487D-02 -0.408069D-02 -0.111507D-02 -0.724974D-03 + 18 0.741919D-03 -0.116007D-02 0.663221D-03 -0.342864D-03 0.294408D-03 + 19 -0.271913D-01 -0.278677D-01 -0.112976D-02 0.246252D-02 0.148325D-03 + 20 -0.327059D-01 -0.585060D-01 -0.280688D-02 0.102896D-01 0.212995D-02 + 21 -0.516496D-02 -0.130819D-01 0.299301D-02 0.112309D-02 0.742278D-03 + 22 0.403353D-02 0.730901D-02 -0.102013D-02 -0.202270D-02 -0.462124D-03 + 23 0.716685D-03 0.257960D-02 0.260336D-03 -0.632382D-03 -0.139145D-03 + 24 -0.230484D-03 -0.638171D-03 -0.100565D-03 0.263196D-03 -0.119650D-03 + 25 0.423701D-02 0.833117D-02 0.163939D-02 -0.111515D-02 -0.190293D-03 + 26 0.628756D-03 0.301180D-02 -0.102645D-03 -0.350994D-03 -0.152195D-03 + 27 0.996828D-03 0.294473D-02 0.184632D-03 -0.410750D-03 -0.957991D-04 + 28 -0.676850D-01 -0.608586D-01 -0.559395D-02 0.808034D-02 0.248021D-02 + 29 0.479784D-01 0.427866D-01 0.372935D-02 -0.920409D-02 -0.177765D-02 + 30 0.348720D-02 0.494272D-02 -0.367235D-02 -0.144322D-02 -0.538731D-03 + 31 0.512892D-01 0.589978D-01 0.330620D-02 -0.144618D-01 -0.350081D-02 + 32 -0.120500D-01 -0.640990D-02 -0.310422D-03 0.275246D-02 0.618558D-03 + 33 -0.111473D-02 0.699083D-03 0.105109D-02 -0.531197D-02 -0.119069D-02 + 6 7 8 9 10 + 6 0.283156D+00 + 7 -0.571587D-02 0.686587D-01 + 8 0.972952D-02 -0.558474D-01 0.108977D+00 + 9 -0.146301D-01 -0.930076D-01 0.100098D+00 0.253924D+00 + 10 -0.157050D-02 0.173250D-01 0.203891D-01 0.490973D-02 0.151525D+00 + 11 0.389335D-02 -0.261777D-02 -0.261577D-01 -0.292467D-02 -0.582808D-02 + 12 0.974043D-02 0.149228D-02 -0.286743D-01 0.680689D-02 -0.562822D-01 + 13 -0.998647D-03 -0.856252D-02 -0.190997D-02 -0.272153D-02 -0.440633D-01 + 14 -0.182431D-02 -0.115400D-02 0.207260D-02 -0.284885D-03 -0.111416D-01 + 15 0.177250D-02 -0.858774D-03 -0.930600D-03 0.328573D-02 0.504062D-01 + 16 0.125374D-02 -0.508932D-02 -0.521692D-02 -0.356196D-02 0.365694D-01 + 17 0.215468D-03 0.991225D-03 -0.150595D-02 0.322395D-03 0.455950D-02 + 18 -0.213274D-03 0.632619D-03 -0.101972D-02 -0.116243D-03 0.234428D-02 + 19 -0.168079D-03 0.294451D-02 0.129743D-02 0.828865D-03 -0.752642D-01 + 20 -0.152368D-03 0.484700D-02 0.289788D-02 0.177553D-02 -0.600624D-01 + 21 -0.502562D-03 0.217926D-02 0.822206D-03 0.727867D-03 -0.222592D-01 + 22 0.230637D-03 0.152808D-03 -0.489324D-04 -0.952014D-04 0.408016D-02 + 23 -0.201150D-03 -0.432444D-04 -0.113015D-03 0.149600D-04 0.183748D-02 + 24 -0.209483D-04 0.127317D-03 0.151726D-04 0.293209D-04 -0.873368D-03 + 25 0.214592D-03 -0.960840D-03 -0.591170D-03 -0.567698D-03 0.817639D-02 + 26 -0.138215D-04 -0.391313D-03 -0.257273D-03 0.242355D-04 0.320266D-02 + 27 0.659990D-04 -0.500308D-03 -0.646640D-04 -0.158894D-03 0.379253D-02 + 28 -0.165947D-03 0.516483D-02 0.263966D-02 0.154740D-02 -0.317468D-01 + 29 -0.290064D-03 -0.324799D-02 -0.143975D-02 -0.399392D-03 0.295994D-01 + 30 0.143504D-02 -0.490913D-03 0.222682D-03 0.105947D-02 0.531612D-02 + 31 -0.390617D-03 -0.909862D-02 -0.366842D-02 -0.172039D-02 0.285742D-01 + 32 0.911953D-03 0.213061D-02 0.456893D-03 -0.464602D-03 -0.626202D-02 + 33 -0.289587D-02 0.416962D-02 0.113363D-02 -0.161064D-02 0.129940D-02 + 11 12 13 14 15 + 11 0.553157D+00 + 12 -0.144930D+00 0.466391D+00 + 13 -0.199728D-01 0.421313D-01 0.450833D-01 + 14 -0.973638D-01 0.111986D+00 0.149838D-01 0.124198D+00 + 15 0.164483D+00 -0.356014D+00 -0.476682D-01 -0.152560D+00 0.352778D+00 + 16 -0.500954D-01 0.122213D-01 -0.594581D-02 -0.215487D-02 -0.374380D-02 + 17 -0.157729D-01 0.325079D-02 -0.430324D-02 0.125756D-02 0.537376D-03 + 18 0.386968D-02 -0.907141D-02 0.112067D-01 -0.165431D-02 -0.236732D-02 + 19 0.402730D-01 0.290475D-03 0.247102D-02 0.694403D-03 0.283196D-02 + 20 0.430891D-01 0.336754D-02 -0.212433D-03 0.100150D-02 0.165858D-02 + 21 0.724144D-02 -0.180044D-02 0.212018D-02 0.160996D-02 0.272108D-02 + 22 -0.616437D-02 -0.119390D-02 -0.355820D-03 0.209088D-03 0.173991D-03 + 23 -0.171101D-02 -0.463380D-03 0.996271D-04 0.203389D-03 0.193605D-03 + 24 0.304905D-03 0.902682D-03 -0.436920D-03 0.125384D-04 0.147206D-03 + 25 -0.612600D-02 -0.723922D-03 -0.139551D-03 -0.313165D-03 -0.980212D-03 + 26 -0.166806D-02 0.985954D-04 0.119286D-03 -0.113317D-03 -0.254490D-03 + 27 -0.205974D-02 0.600663D-03 -0.663620D-03 -0.112678D-03 -0.119777D-03 + 28 0.278448D-01 0.237469D-02 -0.975045D-03 0.847824D-03 -0.280071D-03 + 29 -0.446050D-01 -0.596645D-02 -0.494550D-03 -0.195247D-02 -0.300652D-02 + 30 -0.460185D-02 0.480552D-02 -0.126023D-02 -0.639285D-03 -0.616301D-03 + 31 -0.612840D-01 -0.461218D-02 -0.769260D-03 -0.162224D-02 -0.195620D-02 + 32 -0.250221D-02 -0.458935D-03 0.606935D-03 -0.653171D-03 0.116190D-03 + 33 -0.701677D-03 -0.325354D-02 -0.114917D-03 0.328548D-03 -0.240570D-03 + 16 17 18 19 20 + 16 0.721709D-01 + 17 0.201853D-01 0.985786D-01 + 18 -0.375110D-02 0.520376D-02 0.578599D-01 + 19 -0.469138D-01 -0.161534D-01 -0.107381D-01 0.383551D+00 + 20 0.283484D-01 -0.478375D-01 -0.423797D-02 -0.145952D+00 0.525219D+00 + 21 0.562781D-02 -0.617286D-05 -0.463744D-01 -0.215860D-01 -0.183312D-01 + 22 -0.145793D-01 0.723109D-02 -0.186240D-01 -0.720399D-01 0.505037D-01 + 23 -0.393116D-02 0.429801D-02 -0.764937D-02 0.391518D-01 -0.845442D-01 + 24 0.500925D-03 0.763491D-03 -0.312670D-02 -0.764053D-01 0.860864D-01 + 25 -0.226206D-01 0.160893D-02 0.203899D-01 -0.855500D-01 0.406145D-01 + 26 -0.681975D-02 0.216370D-02 0.756146D-02 0.276378D-01 -0.540967D-01 + 27 -0.283459D-02 0.235377D-03 0.613952D-03 0.982077D-01 -0.451492D-01 + 28 0.285517D-01 -0.210754D-01 -0.219181D-02 -0.105333D+00 0.238161D-01 + 29 -0.597268D-01 -0.367252D-01 -0.124124D-02 0.461147D-01 -0.305530D+00 + 30 -0.538269D-02 -0.577575D-02 -0.749317D-03 0.376849D-02 -0.219211D-01 + 31 -0.568275D-01 -0.458070D-02 0.332534D-03 0.208634D-01 0.805138D-01 + 32 0.838310D-02 -0.130651D-02 0.333719D-04 0.346561D-01 -0.238235D-01 + 33 -0.502119D-03 -0.666045D-03 0.288163D-02 0.409981D-02 -0.289308D-03 + 21 22 23 24 25 + 21 0.603579D+00 + 22 -0.783512D-01 0.776799D-01 + 23 0.823533D-01 -0.520946D-01 0.111789D+00 + 24 -0.239461D+00 0.861983D-01 -0.973245D-01 0.244022D+00 + 25 0.104190D+00 0.601120D-02 -0.358744D-02 -0.126237D-01 0.956202D-01 + 26 -0.416413D-01 -0.691244D-02 0.442259D-02 0.847833D-02 -0.392068D-01 + 27 -0.248801D+00 0.134698D-01 -0.409730D-02 -0.168916D-01 -0.111167D+00 + 28 -0.147012D-02 0.455004D-02 0.229848D-01 0.929623D-03 0.512918D-02 + 29 -0.177377D-01 -0.142142D-02 -0.334478D-01 0.318135D-02 -0.226443D-02 + 30 -0.705991D-01 0.279038D-03 0.239295D-01 0.151697D-01 -0.163365D-02 + 31 0.135909D-01 -0.750989D-02 -0.450150D-02 0.255037D-02 -0.878786D-02 + 32 -0.197104D-02 0.185099D-02 -0.333772D-02 -0.759788D-03 0.172471D-02 + 33 -0.248310D-02 -0.106730D-02 0.298401D-02 -0.670385D-03 0.126206D-02 + 26 27 28 29 30 + 26 0.762429D-01 + 27 0.598141D-01 0.257955D+00 + 28 0.261588D-01 0.398456D-02 0.385331D+00 + 29 -0.264884D-01 -0.119763D-01 -0.395455D-01 0.453191D+00 + 30 -0.301272D-01 0.794361D-02 0.266458D-02 0.378922D-01 0.531775D-01 + 31 -0.406598D-02 -0.487504D-02 -0.231067D+00 -0.778761D-02 -0.530472D-02 + 32 -0.306503D-02 0.561413D-03 0.147074D-01 -0.440116D-01 -0.338316D-02 + 33 -0.383723D-02 -0.139277D-02 -0.179897D-02 -0.418536D-02 -0.795368D-02 + 31 32 33 + 31 0.227795D+00 + 32 -0.485003D-01 0.840342D-01 + 33 -0.920884D-03 0.572503D-02 0.165678D-01 + Leave Link 716 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 7 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000027898 + Cycle 3 NS= 96 Truncation Error = 0.000000058 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004470 at pt 28 + Maximum DWI gradient std dev = 0.002770045 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.309240 + Old End Point Energy = -210.309240 + Corrected End Point Energy = -210.309240 + Predictor End-Start Dist. = 0.077100 + Old End-Start Dist. = 0.077100 + New End-Start Dist. = 0.077073 + New End-Old End Dist. = 0.000275 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 7 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.376554 -0.514758 0.035785 + 2 1 1.574269 -0.999963 0.989008 + 3 1 1.786033 -0.991546 -0.852522 + 4 7 1.177995 0.802653 0.071906 + 5 1 1.305838 1.233875 -0.842555 + 6 1 -0.215083 1.005918 0.200411 + 7 6 -1.324701 0.533432 0.036898 + 8 1 -1.713699 1.031656 -0.853560 + 9 1 -1.794175 0.840465 0.974571 + 10 8 -1.122644 -0.789465 -0.087782 + 11 1 -0.110885 -0.965718 -0.086707 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07707 + NET REACTION COORDINATE UP TO THIS POINT = 0.52736 + # OF POINTS ALONG THE PATH = 7 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 8 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 3 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.378996 -0.511277 0.035862 + 2 1 0 1.567374 -1.001303 0.988649 + 3 1 0 1.779698 -0.993520 -0.853962 + 4 7 0 1.180017 0.800183 0.072172 + 5 1 0 1.302535 1.230239 -0.843852 + 6 1 0 -0.242224 1.005883 0.197858 + 7 6 0 -1.323267 0.535212 0.037310 + 8 1 0 -1.718941 1.028819 -0.852820 + 9 1 0 -1.800795 0.837307 0.972479 + 10 8 0 -1.122817 -0.790391 -0.087885 + 11 1 0 -0.126864 -0.966365 -0.087573 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087849 0.000000 + 3 H 1.088534 1.854820 0.000000 + 4 N 1.326965 2.057991 2.105875 0.000000 + 5 H 1.952593 2.899651 2.274398 1.019342 0.000000 + 6 H 2.226291 2.815811 3.031848 1.442525 1.876639 + 7 C 2.897821 3.409066 3.572083 2.517509 2.855580 + 8 H 3.571955 4.279284 4.041080 3.051531 3.028195 + 9 H 3.578687 3.837357 4.416757 3.114028 3.617196 + 10 O 2.520374 2.905260 3.008775 2.803317 3.246037 + 11 H 1.577959 2.007465 2.055010 2.203213 2.727674 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.189941 0.000000 + 8 H 1.812496 1.092033 0.000000 + 9 H 1.748599 1.092628 1.837142 0.000000 + 10 O 2.020814 1.346505 2.061556 2.057529 0.000000 + 11 H 1.996131 1.923983 2.664783 2.679364 1.011380 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7541280 4.9547447 3.8863081 + Leave Link 202 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.2472981666 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037977174 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.2435004492 Hartrees. + Leave Link 301 at Thu Aug 8 18:44:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:44:08 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:44:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001969 -0.000377 -0.000215 + Rot= 1.000000 0.000053 0.000015 -0.000044 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394048187575 + Leave Link 401 at Thu Aug 8 18:44:10 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.311781904441 + DIIS: error= 1.10D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.311781904441 IErMin= 1 ErrMin= 1.10D-03 + ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.588 Goal= None Shift= 0.000 + GapD= 0.588 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.36D-04 MaxDP=7.10D-03 OVMax= 1.38D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.36D-04 CP: 1.00D+00 + E= -210.312389872350 Delta-E= -0.000607967908 Rises=F Damp=F + DIIS: error= 5.79D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.312389872350 IErMin= 2 ErrMin= 5.79D-04 + ErrMax= 5.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-05 BMatP= 5.18D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.79D-03 + Coeff-Com: 0.956D-01 0.904D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.951D-01 0.905D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.32D-05 MaxDP=1.99D-03 DE=-6.08D-04 OVMax= 3.32D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.13D-05 CP: 1.00D+00 1.09D+00 + E= -210.312447157818 Delta-E= -0.000057285469 Rises=F Damp=F + DIIS: error= 3.33D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.312447157818 IErMin= 3 ErrMin= 3.33D-04 + ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-05 BMatP= 7.25D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03 + Coeff-Com: -0.465D-01 0.445D+00 0.602D+00 + Coeff-En: 0.000D+00 0.378D-01 0.962D+00 + Coeff: -0.464D-01 0.443D+00 0.603D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=2.01D-05 MaxDP=1.38D-03 DE=-5.73D-05 OVMax= 2.89D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.90D-05 CP: 1.00D+00 1.13D+00 9.14D-01 + E= -210.312490172166 Delta-E= -0.000043014348 Rises=F Damp=F + DIIS: error= 1.34D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.312490172166 IErMin= 4 ErrMin= 1.34D-04 + ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-06 BMatP= 4.48D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 + Coeff-Com: -0.160D-01-0.240D-01 0.165D+00 0.875D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.159D-01-0.239D-01 0.165D+00 0.875D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=9.53D-06 MaxDP=2.95D-04 DE=-4.30D-05 OVMax= 1.63D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.77D-06 CP: 1.00D+00 1.14D+00 1.05D+00 1.25D+00 + E= -210.312495184282 Delta-E= -0.000005012116 Rises=F Damp=F + DIIS: error= 5.86D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.312495184282 IErMin= 5 ErrMin= 5.86D-05 + ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-07 BMatP= 3.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.147D-02-0.854D-01-0.693D-02 0.408D+00 0.686D+00 + Coeff: -0.147D-02-0.854D-01-0.693D-02 0.408D+00 0.686D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.86D-06 MaxDP=1.93D-04 DE=-5.01D-06 OVMax= 4.67D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.57D-06 CP: 1.00D+00 1.14D+00 1.12D+00 1.41D+00 1.07D+00 + E= -210.312496366550 Delta-E= -0.000001182268 Rises=F Damp=F + DIIS: error= 1.63D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.312496366550 IErMin= 6 ErrMin= 1.63D-05 + ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-08 BMatP= 7.99D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.355D-02-0.345D-01-0.357D-01-0.115D-01 0.230D+00 0.848D+00 + Coeff: 0.355D-02-0.345D-01-0.357D-01-0.115D-01 0.230D+00 0.848D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=2.57D-06 MaxDP=8.94D-05 DE=-1.18D-06 OVMax= 4.41D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.79D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.50D+00 1.30D+00 + CP: 1.19D+00 + E= -210.312496561877 Delta-E= -0.000000195327 Rises=F Damp=F + DIIS: error= 6.17D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.312496561877 IErMin= 7 ErrMin= 6.17D-06 + ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 7.60D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.129D-02-0.477D-02-0.103D-01-0.391D-01 0.301D-02 0.331D+00 + Coeff-Com: 0.719D+00 + Coeff: 0.129D-02-0.477D-02-0.103D-01-0.391D-01 0.301D-02 0.331D+00 + Coeff: 0.719D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=7.06D-07 MaxDP=3.84D-05 DE=-1.95D-07 OVMax= 9.92D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.18D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.35D+00 + CP: 1.34D+00 1.10D+00 + E= -210.312496584564 Delta-E= -0.000000022688 Rises=F Damp=F + DIIS: error= 2.17D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.312496584564 IErMin= 8 ErrMin= 2.17D-06 + ErrMax= 2.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-09 BMatP= 1.45D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-03 0.744D-02 0.643D-02-0.120D-01-0.671D-01-0.812D-01 + Coeff-Com: 0.251D+00 0.896D+00 + Coeff: -0.495D-03 0.744D-02 0.643D-02-0.120D-01-0.671D-01-0.812D-01 + Coeff: 0.251D+00 0.896D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.11D-07 MaxDP=1.61D-05 DE=-2.27D-08 OVMax= 6.38D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.61D-07 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.38D+00 + CP: 1.43D+00 1.29D+00 1.22D+00 + E= -210.312496590479 Delta-E= -0.000000005915 Rises=F Damp=F + DIIS: error= 7.81D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.312496590479 IErMin= 9 ErrMin= 7.81D-07 + ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 2.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-03 0.168D-02 0.215D-02 0.397D-02-0.122D-01-0.495D-01 + Coeff-Com: -0.485D-01 0.107D+00 0.996D+00 + Coeff: -0.214D-03 0.168D-02 0.215D-02 0.397D-02-0.122D-01-0.495D-01 + Coeff: -0.485D-01 0.107D+00 0.996D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=1.27D-07 MaxDP=7.16D-06 DE=-5.91D-09 OVMax= 2.19D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.49D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.42D+00 1.34D+00 + E= -210.312496591177 Delta-E= -0.000000000698 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.312496591177 IErMin=10 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-11 BMatP= 1.68D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.415D-04-0.100D-02-0.687D-03 0.301D-02 0.824D-02 0.562D-02 + Coeff-Com: -0.462D-01-0.131D+00 0.153D+00 0.101D+01 + Coeff: 0.415D-04-0.100D-02-0.687D-03 0.301D-02 0.824D-02 0.562D-02 + Coeff: -0.462D-01-0.131D+00 0.153D+00 0.101D+01 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=5.06D-08 MaxDP=1.80D-06 DE=-6.98D-10 OVMax= 7.13D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.35D-08 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.49D+00 1.54D+00 1.37D+00 + E= -210.312496591266 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 6.30D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.312496591266 IErMin=11 ErrMin= 6.30D-08 + ErrMax= 6.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.03D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.210D-04-0.273D-03-0.208D-03 0.109D-03 0.194D-02 0.409D-02 + Coeff-Com: -0.818D-03-0.273D-01-0.564D-01 0.163D+00 0.916D+00 + Coeff: 0.210D-04-0.273D-03-0.208D-03 0.109D-03 0.194D-02 0.409D-02 + Coeff: -0.818D-03-0.273D-01-0.564D-01 0.163D+00 0.916D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=1.26D-08 MaxDP=3.28D-07 DE=-8.86D-11 OVMax= 1.23D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.85D-09 CP: 1.00D+00 1.14D+00 1.15D+00 1.52D+00 1.39D+00 + CP: 1.44D+00 1.34D+00 1.49D+00 1.56D+00 1.53D+00 + CP: 1.23D+00 + E= -210.312496591268 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.96D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.312496591268 IErMin=12 ErrMin= 1.96D-08 + ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 1.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.698D-06 0.630D-04 0.467D-04-0.354D-03-0.535D-03-0.253D-04 + Coeff-Com: 0.573D-02 0.915D-02-0.324D-01-0.823D-01 0.185D+00 0.916D+00 + Coeff: -0.698D-06 0.630D-04 0.467D-04-0.354D-03-0.535D-03-0.253D-04 + Coeff: 0.573D-02 0.915D-02-0.324D-01-0.823D-01 0.185D+00 0.916D+00 + Gap= 0.349 Goal= None Shift= 0.000 + RMSDP=4.13D-09 MaxDP=9.64D-08 DE=-2.33D-12 OVMax= 4.08D-07 + + SCF Done: E(RwB97XD) = -210.312496591 A.U. after 12 cycles + NFock= 12 Conv=0.41D-08 -V/T= 2.0038 + KE= 2.095086542717D+02 PE=-7.523509865304D+02 EE= 2.022863352183D+02 + Leave Link 502 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 588.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22831294D+02 + + Leave Link 801 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:45:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:46:06 2024, MaxMem= 939524096 cpu: 541.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.20D-02 9.36D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.96D-02 4.67D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 5.22D-04 3.34D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 5.95D-06 4.26D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.01D-08 3.76D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-10 2.38D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.96D-12 2.85D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.25D-14 2.23D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.20D-16 3.02D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 2123.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:49:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 1458.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 6.90620299D-01 1.55548011D-01-4.04162184D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.031905927 0.043886372 0.001077198 + 2 1 -0.007417798 -0.001446972 -0.000413959 + 3 1 -0.006804701 -0.002153593 -0.001494148 + 4 7 0.030915541 -0.036180031 0.003675411 + 5 1 -0.003445516 -0.003783034 -0.001302206 + 6 1 -0.027483511 0.000752838 -0.002420372 + 7 6 0.015942559 0.023201551 0.005234954 + 8 1 -0.005796052 -0.003059083 0.000800430 + 9 1 -0.007354322 -0.003441608 -0.002298412 + 10 8 -0.005425694 -0.016546961 -0.001920543 + 11 1 -0.015036432 -0.001229480 -0.000938353 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043886372 RMS 0.015169397 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222676D+00 + 2 -0.177203D+00 0.624796D+00 + 3 -0.560396D-01 -0.260098D-01 0.646333D+00 + 4 -0.413668D-01 0.370861D-01 -0.416568D-01 0.385968D-01 + 5 0.256238D-01 -0.925440D-01 0.928257D-01 -0.293414D-01 0.116405D+00 + 6 -0.326421D-01 0.101344D+00 -0.277665D+00 0.396728D-01 -0.113852D+00 + 7 -0.744590D-01 0.557144D-01 0.894777D-01 0.489331D-02 -0.168981D-02 + 8 0.468472D-01 -0.934727D-01 -0.821035D-01 -0.466152D-02 0.738804D-02 + 9 0.813323D-01 -0.878458D-01 -0.249579D+00 0.103033D-01 -0.111152D-01 + 10 -0.932124D-01 0.251205D-01 0.123442D-01 -0.499733D-03 0.356318D-02 + 11 0.909679D-01 -0.398510D+00 -0.253869D-01 -0.591095D-02 -0.260183D-01 + 12 0.709901D-02 0.305863D-01 -0.120313D+00 -0.362033D-02 0.310852D-01 + 13 0.156354D-02 0.611125D-02 -0.159446D-02 0.123967D-01 0.517835D-02 + 14 -0.127917D-02 -0.240097D-01 0.435926D-01 0.130758D-02 -0.517817D-02 + 15 0.154600D-02 -0.123208D-01 -0.152417D-02 0.856450D-03 0.180697D-02 + 16 0.196147D-01 0.671479D-01 0.177733D-03 -0.726518D-02 -0.192815D-02 + 17 0.114270D-01 -0.138846D-02 -0.359890D-02 -0.116350D-02 -0.682270D-03 + 18 0.670022D-03 -0.762078D-03 0.726760D-03 -0.340602D-03 0.274668D-03 + 19 -0.247889D-01 -0.254279D-01 -0.987178D-03 0.212815D-02 0.136702D-03 + 20 -0.293765D-01 -0.536374D-01 -0.263083D-02 0.951008D-02 0.194988D-02 + 21 -0.468195D-02 -0.123233D-01 0.281605D-02 0.100837D-02 0.690816D-03 + 22 0.368085D-02 0.674204D-02 -0.914308D-03 -0.189358D-02 -0.435222D-03 + 23 0.557231D-03 0.226314D-02 0.281049D-03 -0.569527D-03 -0.120548D-03 + 24 -0.175349D-03 -0.567535D-03 -0.101309D-03 0.239030D-03 -0.119800D-03 + 25 0.385812D-02 0.774729D-02 0.151787D-02 -0.104921D-02 -0.176455D-03 + 26 0.463862D-03 0.268683D-02 -0.145999D-03 -0.313943D-03 -0.137432D-03 + 27 0.872996D-03 0.275626D-02 0.157924D-03 -0.380657D-03 -0.914502D-04 + 28 -0.626107D-01 -0.569056D-01 -0.531730D-02 0.749696D-02 0.228188D-02 + 29 0.438948D-01 0.387077D-01 0.356409D-02 -0.852446D-02 -0.159343D-02 + 30 0.328799D-02 0.465835D-02 -0.371607D-02 -0.140199D-02 -0.542731D-03 + 31 0.450445D-01 0.538674D-01 0.299210D-02 -0.134374D-01 -0.321287D-02 + 32 -0.119229D-01 -0.489181D-02 -0.387478D-03 0.258161D-02 0.531649D-03 + 33 -0.126940D-02 0.483883D-03 0.286474D-02 -0.467957D-02 -0.962109D-03 + 6 7 8 9 10 + 6 0.282754D+00 + 7 -0.538108D-02 0.664027D-01 + 8 0.990781D-02 -0.550414D-01 0.110257D+00 + 9 -0.146332D-01 -0.906536D-01 0.101113D+00 0.254056D+00 + 10 -0.163526D-02 0.180439D-01 0.199450D-01 0.502761D-02 0.152189D+00 + 11 0.396441D-02 -0.159186D-02 -0.263130D-01 -0.301455D-02 -0.127607D-01 + 12 0.977023D-02 0.196854D-02 -0.289308D-01 0.697558D-02 -0.535045D-01 + 13 -0.892263D-03 -0.903253D-02 -0.204760D-02 -0.280291D-02 -0.437617D-01 + 14 -0.181864D-02 -0.127680D-02 0.205260D-02 -0.267832D-03 -0.108950D-01 + 15 0.181372D-02 -0.938986D-03 -0.964336D-03 0.336329D-02 0.472573D-01 + 16 0.113133D-02 -0.424809D-02 -0.479598D-02 -0.321115D-02 0.310328D-01 + 17 0.199041D-03 0.934121D-03 -0.133300D-02 0.277205D-03 0.428042D-02 + 18 -0.189984D-03 0.575742D-03 -0.922401D-03 -0.128802D-03 0.236079D-02 + 19 -0.147080D-03 0.262050D-02 0.120200D-02 0.721044D-03 -0.708027D-01 + 20 -0.335800D-04 0.425977D-02 0.263910D-02 0.155659D-02 -0.552856D-01 + 21 -0.470177D-03 0.204571D-02 0.795223D-03 0.681685D-03 -0.207834D-01 + 22 0.210243D-03 0.198174D-03 -0.269699D-04 -0.814260D-04 0.360004D-02 + 23 -0.207972D-03 -0.208425D-04 -0.973696D-04 0.246392D-04 0.161003D-02 + 24 -0.175106D-04 0.122110D-03 0.167650D-04 0.234242D-04 -0.879070D-03 + 25 0.202287D-03 -0.843401D-03 -0.547131D-03 -0.524889D-03 0.740530D-02 + 26 -0.205243D-04 -0.338363D-03 -0.231715D-03 0.419871D-04 0.285759D-02 + 27 0.577088D-04 -0.462031D-03 -0.572311D-04 -0.142993D-03 0.361832D-02 + 28 -0.214528D-04 0.478414D-02 0.244335D-02 0.135672D-02 -0.293166D-01 + 29 -0.414855D-03 -0.285978D-02 -0.123766D-02 -0.241874D-03 0.267296D-01 + 30 0.142553D-02 -0.452247D-03 0.247111D-03 0.108164D-02 0.499608D-02 + 31 -0.497442D-03 -0.835970D-02 -0.331692D-02 -0.146706D-02 0.253223D-01 + 32 0.931897D-03 0.191057D-02 0.349098D-03 -0.527997D-03 -0.516508D-02 + 33 -0.284575D-02 0.369807D-02 0.898621D-03 -0.169733D-02 0.119803D-02 + 11 12 13 14 15 + 11 0.567267D+00 + 12 -0.143007D+00 0.465450D+00 + 13 -0.199245D-01 0.409206D-01 0.439661D-01 + 14 -0.966689D-01 0.110837D+00 0.143072D-01 0.124052D+00 + 15 0.164191D+00 -0.356379D+00 -0.452031D-01 -0.152027D+00 0.353047D+00 + 16 -0.452112D-01 0.110261D-01 -0.533521D-02 -0.200869D-02 -0.324855D-02 + 17 -0.136188D-01 0.266962D-02 -0.379356D-02 0.116975D-02 0.501747D-03 + 18 0.309395D-02 -0.699361D-02 0.100279D-01 -0.148112D-02 -0.216222D-02 + 19 0.368952D-01 0.153798D-03 0.223476D-02 0.621574D-03 0.255931D-02 + 20 0.391397D-01 0.303941D-02 -0.272353D-03 0.957578D-03 0.148221D-02 + 21 0.662692D-02 -0.131154D-02 0.191470D-02 0.153916D-02 0.262265D-02 + 22 -0.568593D-02 -0.108746D-02 -0.370248D-03 0.213431D-03 0.195761D-03 + 23 -0.149609D-02 -0.390302D-03 0.796118D-04 0.198115D-03 0.191501D-03 + 24 0.263285D-03 0.828999D-03 -0.416374D-03 0.173626D-04 0.146528D-03 + 25 -0.558849D-02 -0.779088D-03 -0.686739D-04 -0.289639D-03 -0.937421D-03 + 26 -0.143530D-02 0.700605D-04 0.141513D-03 -0.105609D-03 -0.247970D-03 + 27 -0.191532D-02 0.546344D-03 -0.637076D-03 -0.109124D-03 -0.106205D-03 + 28 0.254467D-01 0.220250D-02 -0.972086D-03 0.798808D-03 -0.335937D-03 + 29 -0.405912D-01 -0.562202D-02 -0.372675D-03 -0.186982D-02 -0.278365D-02 + 30 -0.431768D-02 0.466869D-02 -0.118901D-02 -0.638826D-03 -0.581828D-03 + 31 -0.566362D-01 -0.437913D-02 -0.620649D-03 -0.149936D-02 -0.175077D-02 + 32 -0.175526D-02 -0.337545D-03 0.592699D-03 -0.598243D-03 0.170901D-03 + 33 -0.497543D-03 -0.324237D-02 -0.127983D-03 0.356318D-03 -0.239460D-03 + 16 17 18 19 20 + 16 0.102761D+00 + 17 0.304592D-01 0.102178D+00 + 18 0.488667D-03 0.687963D-02 0.574030D-01 + 19 -0.751475D-01 -0.244673D-01 -0.134809D-01 0.413510D+00 + 20 0.128648D-01 -0.535570D-01 -0.526883D-02 -0.131439D+00 0.532546D+00 + 21 0.118999D-02 -0.125534D-02 -0.481798D-01 -0.179340D-01 -0.160512D-01 + 22 -0.141023D-01 0.784470D-02 -0.199695D-01 -0.747427D-01 0.492552D-01 + 23 -0.383035D-02 0.470387D-02 -0.817818D-02 0.387577D-01 -0.840051D-01 + 24 0.342042D-03 0.845241D-03 -0.328528D-02 -0.779437D-01 0.848241D-01 + 25 -0.222574D-01 0.185841D-02 0.217726D-01 -0.886269D-01 0.391558D-01 + 26 -0.677272D-02 0.243534D-02 0.812692D-02 0.268977D-01 -0.539530D-01 + 27 -0.262619D-02 0.280332D-03 0.725253D-03 0.997223D-01 -0.441370D-01 + 28 0.264130D-01 -0.227523D-01 -0.223630D-02 -0.103819D+00 0.279831D-01 + 29 -0.537302D-01 -0.386608D-01 -0.173617D-02 0.403562D-01 -0.308234D+00 + 30 -0.487619D-02 -0.613210D-02 -0.702278D-03 0.315309D-02 -0.222993D-01 + 31 -0.514662D-01 -0.462710D-02 0.131592D-03 0.174343D-01 0.733449D-01 + 32 0.780545D-02 -0.124628D-02 -0.263970D-04 0.364674D-01 -0.238456D-01 + 33 -0.393789D-03 -0.666479D-03 0.278700D-02 0.418327D-02 -0.481525D-03 + 21 22 23 24 25 + 21 0.600430D+00 + 22 -0.792503D-01 0.802672D-01 + 23 0.810774D-01 -0.519739D-01 0.110833D+00 + 24 -0.238317D+00 0.879537D-01 -0.958666D-01 0.243356D+00 + 25 0.104758D+00 0.620637D-02 -0.361282D-02 -0.128485D-01 0.989516D-01 + 26 -0.405330D-01 -0.702248D-02 0.426196D-02 0.828078D-02 -0.386521D-01 + 27 -0.246908D+00 0.137405D-01 -0.387303D-02 -0.170571D-01 -0.112915D+00 + 28 -0.899529D-03 0.400224D-02 0.231020D-01 0.116646D-02 0.450114D-02 + 29 -0.186141D-01 -0.697763D-03 -0.330454D-01 0.307769D-02 -0.154864D-02 + 30 -0.686513D-01 0.285321D-03 0.238462D-01 0.151282D-01 -0.155225D-02 + 31 0.126328D-01 -0.684600D-02 -0.409911D-02 0.243968D-02 -0.807701D-02 + 32 -0.195259D-02 0.178684D-02 -0.349584D-02 -0.771284D-03 0.165371D-02 + 33 -0.271322D-02 -0.108255D-02 0.309516D-02 -0.705057D-03 0.130711D-02 + 26 27 28 29 30 + 26 0.757569D-01 + 27 0.582978D-01 0.256235D+00 + 28 0.263793D-01 0.367934D-02 0.425692D+00 + 29 -0.260589D-01 -0.117050D-01 -0.505690D-01 0.456706D+00 + 30 -0.299153D-01 0.792936D-02 0.233848D-02 0.386686D-01 0.483175D-01 + 31 -0.364043D-02 -0.461228D-02 -0.276171D+00 0.732185D-02 -0.458928D-02 + 32 -0.321909D-02 0.553809D-03 0.217918D-01 -0.441222D-01 -0.357447D-02 + 33 -0.395481D-02 -0.143701D-02 -0.193297D-02 -0.419266D-02 -0.489941D-02 + 31 32 33 + 31 0.277176D+00 + 32 -0.575022D-01 0.822935D-01 + 33 -0.900211D-03 0.592115D-02 0.121279D-01 + Leave Link 716 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 8 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000026391 + Cycle 3 NS= 96 Truncation Error = 0.000000060 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000004296 at pt 29 + Maximum DWI gradient std dev = 0.003064413 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.312497 + Old End Point Energy = -210.312497 + Corrected End Point Energy = -210.312496 + Predictor End-Start Dist. = 0.077101 + Old End-Start Dist. = 0.077101 + New End-Start Dist. = 0.077070 + New End-Old End Dist. = 0.000330 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 8 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.379007 -0.511264 0.035862 + 2 1 1.567344 -1.001306 0.988641 + 3 1 1.779668 -0.993524 -0.853963 + 4 7 1.180025 0.800174 0.072173 + 5 1 1.302518 1.230220 -0.843852 + 6 1 -0.242175 1.005943 0.197866 + 7 6 -1.323274 0.535212 0.037310 + 8 1 -1.718963 1.028804 -0.852814 + 9 1 -1.800822 0.837291 0.972465 + 10 8 -1.122828 -0.790390 -0.087885 + 11 1 -0.126763 -0.966403 -0.087578 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07707 + NET REACTION COORDINATE UP TO THIS POINT = 0.60443 + # OF POINTS ALONG THE PATH = 8 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 9 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.381759 -0.507606 0.035961 + 2 1 0 1.559883 -1.002775 0.988218 + 3 1 0 1.772824 -0.995730 -0.855436 + 4 7 0 1.182321 0.797603 0.072421 + 5 1 0 1.299156 1.226531 -0.845101 + 6 1 0 -0.268416 1.007349 0.195714 + 7 6 0 -1.322108 0.537205 0.037751 + 8 1 0 -1.724957 1.025718 -0.852021 + 9 1 0 -1.808463 0.833780 0.970121 + 10 8 0 -1.123287 -0.791488 -0.088016 + 11 1 0 -0.140480 -0.967995 -0.088529 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087986 0.000000 + 3 H 1.088938 1.855924 0.000000 + 4 N 1.320861 2.054896 2.103724 0.000000 + 5 H 1.946875 2.898076 2.272204 1.019546 0.000000 + 6 H 2.245815 2.830431 3.046950 1.470998 1.894365 + 7 C 2.898712 3.403058 3.567391 2.518169 2.850548 + 8 H 3.576490 4.276849 4.039893 3.059231 3.030781 + 9 H 3.584618 3.836538 4.416490 3.122814 3.620301 + 10 O 2.524127 2.898677 3.003017 2.804778 3.242500 + 11 H 1.595202 2.012916 2.061468 2.212023 2.731464 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.164583 0.000000 + 8 H 1.794323 1.092074 0.000000 + 9 H 1.732506 1.092618 1.834126 0.000000 + 10 O 2.011745 1.349359 2.061055 2.056846 0.000000 + 11 H 1.999786 1.917763 2.658642 2.673817 0.998531 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7764027 4.9472108 3.8833179 + Leave Link 202 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3079926940 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037995228 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3041931712 Hartrees. + Leave Link 301 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 18:52:09 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001962 -0.000392 -0.000213 + Rot= 1.000000 0.000052 0.000018 -0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.394836632375 + Leave Link 401 at Thu Aug 8 18:52:11 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.315002773777 + DIIS: error= 1.02D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.315002773777 IErMin= 1 ErrMin= 1.02D-03 + ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-04 BMatP= 4.74D-04 + IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.591 Goal= None Shift= 0.000 + GapD= 0.591 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.28D-04 MaxDP=5.60D-03 OVMax= 1.23D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.28D-04 CP: 1.00D+00 + E= -210.315536537111 Delta-E= -0.000533763334 Rises=F Damp=F + DIIS: error= 4.96D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.315536537111 IErMin= 2 ErrMin= 4.96D-04 + ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 4.74D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-03 + Coeff-Com: 0.620D-01 0.938D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.617D-01 0.938D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.84D-05 MaxDP=1.66D-03 DE=-5.34D-04 OVMax= 2.87D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.59D-05 CP: 1.00D+00 1.11D+00 + E= -210.315583958566 Delta-E= -0.000047421455 Rises=F Damp=F + DIIS: error= 2.68D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.315583958566 IErMin= 3 ErrMin= 2.68D-04 + ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-05 BMatP= 5.15D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 + Coeff-Com: -0.415D-01 0.437D+00 0.605D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.414D-01 0.436D+00 0.606D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.71D-05 MaxDP=1.25D-03 DE=-4.74D-05 OVMax= 2.43D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-05 CP: 1.00D+00 1.14D+00 9.29D-01 + E= -210.315613281511 Delta-E= -0.000029322944 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.315613281511 IErMin= 4 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-06 BMatP= 3.06D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03 + Coeff-Com: -0.140D-01-0.343D-01 0.178D+00 0.871D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.140D-01-0.343D-01 0.177D+00 0.871D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=8.36D-06 MaxDP=2.63D-04 DE=-2.93D-05 OVMax= 1.35D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 4.89D-06 CP: 1.00D+00 1.15D+00 1.08D+00 1.24D+00 + E= -210.315617343913 Delta-E= -0.000004062403 Rises=F Damp=F + DIIS: error= 4.88D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.315617343913 IErMin= 5 ErrMin= 4.88D-05 + ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-07 BMatP= 2.54D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.819D-03-0.833D-01-0.218D-02 0.368D+00 0.718D+00 + Coeff: -0.819D-03-0.833D-01-0.218D-02 0.368D+00 0.718D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.15D-06 MaxDP=1.73D-04 DE=-4.06D-06 OVMax= 4.19D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.21D-06 CP: 1.00D+00 1.16D+00 1.15D+00 1.39D+00 1.10D+00 + E= -210.315618150150 Delta-E= -0.000000806236 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.315618150150 IErMin= 6 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-08 BMatP= 5.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.312D-02-0.331D-01-0.338D-01-0.107D-01 0.274D+00 0.801D+00 + Coeff: 0.312D-02-0.331D-01-0.338D-01-0.107D-01 0.274D+00 0.801D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=6.67D-05 DE=-8.06D-07 OVMax= 3.58D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.68D-07 CP: 1.00D+00 1.16D+00 1.17D+00 1.47D+00 1.32D+00 + CP: 1.13D+00 + E= -210.315618291749 Delta-E= -0.000000141600 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.315618291749 IErMin= 7 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 6.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.114D-02-0.431D-02-0.106D-01-0.394D-01 0.165D-01 0.324D+00 + Coeff-Com: 0.712D+00 + Coeff: 0.114D-02-0.431D-02-0.106D-01-0.394D-01 0.165D-01 0.324D+00 + Coeff: 0.712D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=6.13D-07 MaxDP=3.20D-05 DE=-1.42D-07 OVMax= 8.53D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.79D-07 CP: 1.00D+00 1.16D+00 1.18D+00 1.48D+00 1.37D+00 + CP: 1.29D+00 1.08D+00 + E= -210.315618309440 Delta-E= -0.000000017691 Rises=F Damp=F + DIIS: error= 1.87D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.315618309440 IErMin= 8 ErrMin= 1.87D-06 + ErrMax= 1.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 1.17D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.439D-03 0.723D-02 0.585D-02-0.126D-01-0.720D-01-0.697D-01 + Coeff-Com: 0.250D+00 0.892D+00 + Coeff: -0.439D-03 0.723D-02 0.585D-02-0.126D-01-0.720D-01-0.697D-01 + Coeff: 0.250D+00 0.892D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.52D-07 MaxDP=1.29D-05 DE=-1.77D-08 OVMax= 5.61D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.41D-07 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.37D+00 1.27D+00 1.22D+00 + E= -210.315618313881 Delta-E= -0.000000004441 Rises=F Damp=F + DIIS: error= 6.89D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.315618313881 IErMin= 9 ErrMin= 6.89D-07 + ErrMax= 6.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-10 BMatP= 1.68D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.183D-03 0.154D-02 0.205D-02 0.381D-02-0.139D-01-0.451D-01 + Coeff-Com: -0.495D-01 0.105D+00 0.997D+00 + Coeff: -0.183D-03 0.154D-02 0.205D-02 0.381D-02-0.139D-01-0.451D-01 + Coeff: -0.495D-01 0.105D+00 0.997D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.10D-07 MaxDP=6.01D-06 DE=-4.44D-09 OVMax= 1.93D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.78D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.32D+00 1.42D+00 1.34D+00 + E= -210.315618314419 Delta-E= -0.000000000538 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.315618314419 IErMin=10 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 1.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-04-0.991D-03-0.598D-03 0.308D-02 0.877D-02 0.452D-02 + Coeff-Com: -0.477D-01-0.133D+00 0.157D+00 0.101D+01 + Coeff: 0.371D-04-0.991D-03-0.598D-03 0.308D-02 0.877D-02 0.452D-02 + Coeff: -0.477D-01-0.133D+00 0.157D+00 0.101D+01 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=4.50D-08 MaxDP=1.64D-06 DE=-5.38D-10 OVMax= 6.66D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.09D-08 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.33D+00 1.49D+00 1.53D+00 1.37D+00 + E= -210.315618314490 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 5.95D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.315618314490 IErMin=11 ErrMin= 5.95D-08 + ErrMax= 5.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.63D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-04-0.262D-03-0.192D-03 0.101D-03 0.214D-02 0.380D-02 + Coeff-Com: -0.403D-03-0.278D-01-0.598D-01 0.161D+00 0.922D+00 + Coeff: 0.188D-04-0.262D-03-0.192D-03 0.101D-03 0.214D-02 0.380D-02 + Coeff: -0.403D-03-0.278D-01-0.598D-01 0.161D+00 0.922D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=1.14D-08 MaxDP=3.05D-07 DE=-7.12D-11 OVMax= 1.11D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.33D-09 CP: 1.00D+00 1.16D+00 1.18D+00 1.49D+00 1.41D+00 + CP: 1.39D+00 1.33D+00 1.50D+00 1.56D+00 1.54D+00 + CP: 1.24D+00 + E= -210.315618314488 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 1.72D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.315618314490 IErMin=12 ErrMin= 1.72D-08 + ErrMax= 1.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 1.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.523D-06 0.625D-04 0.374D-04-0.357D-03-0.547D-03 0.538D-04 + Coeff-Com: 0.595D-02 0.877D-02-0.328D-01-0.813D-01 0.182D+00 0.918D+00 + Coeff: -0.523D-06 0.625D-04 0.374D-04-0.357D-03-0.547D-03 0.538D-04 + Coeff: 0.595D-02 0.877D-02-0.328D-01-0.813D-01 0.182D+00 0.918D+00 + Gap= 0.354 Goal= None Shift= 0.000 + RMSDP=3.70D-09 MaxDP=8.70D-08 DE= 1.93D-12 OVMax= 3.73D-07 + + SCF Done: E(RwB97XD) = -210.315618314 A.U. after 12 cycles + NFock= 12 Conv=0.37D-08 -V/T= 2.0036 + KE= 2.095535766436D+02 PE=-7.525130175805D+02 EE= 2.023396294512D+02 + Leave Link 502 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 595.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22551079D+02 + + Leave Link 801 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 18:53:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 18:54:08 2024, MaxMem= 939524096 cpu: 543.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.22D-02 9.54D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.03D-02 4.82D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 5.67D-04 3.56D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 6.43D-06 4.46D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.40D-08 3.93D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-10 2.53D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.19D-12 2.82D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.43D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.85D-16 3.12D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 2130.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 18:57:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 1460.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.16905683D-01 1.34768124D-01-4.07312213D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.033928051 0.043510655 0.001288826 + 2 1 -0.007570296 -0.001484152 -0.000469158 + 3 1 -0.006964678 -0.002254819 -0.001438930 + 4 7 0.033142261 -0.035498691 0.003252669 + 5 1 -0.003324941 -0.003650512 -0.001184891 + 6 1 -0.024502911 0.002341087 -0.001828681 + 7 6 0.011210897 0.023992783 0.005206056 + 8 1 -0.006231280 -0.003156646 0.000810038 + 9 1 -0.007976847 -0.003626641 -0.002440610 + 10 8 -0.009734017 -0.018114212 -0.002221002 + 11 1 -0.011976239 -0.002058850 -0.000974317 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.043510655 RMS 0.015178284 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.222504D+00 + 2 -0.173444D+00 0.645213D+00 + 3 -0.555990D-01 -0.259796D-01 0.645824D+00 + 4 -0.417005D-01 0.350767D-01 -0.388916D-01 0.378542D-01 + 5 0.243735D-01 -0.940715D-01 0.935955D-01 -0.282027D-01 0.117853D+00 + 6 -0.301814D-01 0.102034D+00 -0.277324D+00 0.369206D-01 -0.114804D+00 + 7 -0.735721D-01 0.539840D-01 0.867640D-01 0.511213D-02 -0.141276D-02 + 8 0.457205D-01 -0.948714D-01 -0.828801D-01 -0.442076D-02 0.755122D-02 + 9 0.787541D-01 -0.885142D-01 -0.249711D+00 0.100203D-01 -0.112511D-01 + 10 -0.907755D-01 0.309299D-01 0.118951D-01 -0.121305D-02 0.318265D-02 + 11 0.916991D-01 -0.417706D+00 -0.261924D-01 -0.529148D-02 -0.261350D-01 + 12 0.664142D-02 0.303256D-01 -0.121082D+00 -0.392011D-02 0.312339D-01 + 13 0.167803D-02 0.625501D-02 -0.166365D-02 0.129653D-01 0.517216D-02 + 14 -0.111355D-02 -0.245970D-01 0.440416D-01 0.150229D-02 -0.514902D-02 + 15 0.173931D-02 -0.126047D-01 -0.173164D-02 0.959376D-03 0.184588D-02 + 16 0.165735D-01 0.611431D-01 0.171156D-03 -0.652976D-02 -0.181708D-02 + 17 0.102921D-01 -0.638810D-03 -0.317325D-02 -0.118887D-02 -0.640974D-03 + 18 0.638066D-03 -0.460007D-03 0.738046D-03 -0.338047D-03 0.257600D-03 + 19 -0.224590D-01 -0.228266D-01 -0.844061D-03 0.178623D-02 0.112743D-03 + 20 -0.261773D-01 -0.491609D-01 -0.246083D-02 0.873277D-02 0.176125D-02 + 21 -0.420596D-02 -0.115476D-01 0.263798D-02 0.885302D-03 0.636693D-03 + 22 0.334261D-02 0.616129D-02 -0.815128D-03 -0.176200D-02 -0.406348D-03 + 23 0.413363D-03 0.197540D-02 0.298928D-03 -0.509773D-03 -0.102317D-03 + 24 -0.125655D-03 -0.509947D-03 -0.100712D-03 0.217219D-03 -0.119699D-03 + 25 0.348824D-02 0.711990D-02 0.139677D-02 -0.975383D-03 -0.158914D-03 + 26 0.311838D-03 0.238259D-02 -0.184772D-03 -0.276812D-03 -0.122345D-03 + 27 0.756473D-03 0.257690D-02 0.134278D-03 -0.351052D-03 -0.866560D-04 + 28 -0.577009D-01 -0.530504D-01 -0.504016D-02 0.692275D-02 0.207940D-02 + 29 0.400053D-01 0.350124D-01 0.339755D-02 -0.784414D-02 -0.140238D-02 + 30 0.307715D-02 0.439798D-02 -0.372003D-02 -0.135361D-02 -0.544868D-03 + 31 0.386222D-01 0.486510D-01 0.262656D-02 -0.124598D-01 -0.292260D-02 + 32 -0.120810D-01 -0.353747D-02 -0.462659D-03 0.242283D-02 0.458052D-03 + 33 -0.149454D-02 0.281713D-03 0.433476D-02 -0.414834D-02 -0.763214D-03 + 6 7 8 9 10 + 6 0.282266D+00 + 7 -0.503853D-02 0.641032D-01 + 8 0.100779D-01 -0.541250D-01 0.111597D+00 + 9 -0.146474D-01 -0.881513D-01 0.102126D+00 0.254071D+00 + 10 -0.170554D-02 0.187697D-01 0.195017D-01 0.510653D-02 0.152816D+00 + 11 0.405952D-02 -0.570522D-03 -0.264440D-01 -0.310871D-02 -0.201595D-01 + 12 0.981140D-02 0.241612D-02 -0.291898D-01 0.712732D-02 -0.508612D-01 + 13 -0.765660D-03 -0.946667D-02 -0.216345D-02 -0.285707D-02 -0.434470D-01 + 14 -0.180847D-02 -0.139753D-02 0.203814D-02 -0.248679D-03 -0.105516D-01 + 15 0.185888D-02 -0.101021D-02 -0.996225D-03 0.344406D-02 0.441666D-01 + 16 0.101248D-02 -0.350313D-02 -0.437340D-02 -0.288645D-02 0.252264D-01 + 17 0.180991D-03 0.887299D-03 -0.117632D-02 0.239916D-03 0.427672D-02 + 18 -0.167553D-03 0.525995D-03 -0.834677D-03 -0.136361D-03 0.241000D-02 + 19 -0.127113D-03 0.232941D-02 0.109959D-02 0.619631D-03 -0.661123D-01 + 20 0.761936D-04 0.369340D-02 0.237410D-02 0.134572D-02 -0.505606D-01 + 21 -0.439066D-03 0.191271D-02 0.762701D-03 0.634721D-03 -0.193021D-01 + 22 0.190133D-03 0.237733D-03 -0.447424D-05 -0.690826D-04 0.312482D-02 + 23 -0.213811D-03 0.000000D+00 -0.818264D-04 0.334616D-04 0.139179D-02 + 24 -0.146301D-04 0.117777D-03 0.185434D-04 0.181551D-04 -0.888070D-03 + 25 0.189613D-03 -0.731600D-03 -0.500555D-03 -0.482850D-03 0.663429D-02 + 26 -0.263111D-04 -0.287708D-03 -0.206003D-03 0.587731D-04 0.251841D-02 + 27 0.498509D-04 -0.425159D-03 -0.497160D-04 -0.128028D-03 0.344479D-02 + 28 0.112226D-03 0.442767D-02 0.224364D-02 0.117772D-02 -0.269141D-01 + 29 -0.528621D-03 -0.248821D-02 -0.103782D-02 -0.940963D-04 0.238633D-01 + 30 0.141419D-02 -0.416825D-03 0.269897D-03 0.110073D-02 0.464442D-02 + 31 -0.606857D-03 -0.770629D-02 -0.297790D-02 -0.123154D-02 0.218908D-01 + 32 0.952860D-03 0.171732D-02 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0.146327D-03 + 25 -0.503411D-02 -0.820868D-03 -0.720788D-05 -0.266240D-03 -0.893565D-03 + 26 -0.122648D-02 0.431812D-04 0.162116D-03 -0.980577D-04 -0.241734D-03 + 27 -0.178188D-02 0.494256D-03 -0.611691D-03 -0.105420D-03 -0.931920D-04 + 28 0.232180D-01 0.201529D-02 -0.946482D-03 0.756426D-03 -0.376058D-03 + 29 -0.370233D-01 -0.527963D-02 -0.250912D-03 -0.177450D-02 -0.256542D-02 + 30 -0.407643D-02 0.453281D-02 -0.112033D-02 -0.635759D-03 -0.545111D-03 + 31 -0.522738D-01 -0.409933D-02 -0.516760D-03 -0.138678D-02 -0.156874D-02 + 32 -0.138119D-02 -0.254189D-03 0.569041D-03 -0.556637D-03 0.212820D-03 + 33 -0.333325D-03 -0.323070D-02 -0.144110D-03 0.381321D-03 -0.238632D-03 + 16 17 18 19 20 + 16 0.135341D+00 + 17 0.419532D-01 0.105704D+00 + 18 0.479140D-02 0.868411D-02 0.566123D-01 + 19 -0.105069D+00 -0.345296D-01 -0.165790D-01 0.445394D+00 + 20 -0.393851D-02 -0.598458D-01 -0.665801D-02 -0.114993D+00 0.538174D+00 + 21 -0.354208D-02 -0.281391D-02 -0.492130D-01 -0.138837D-01 -0.137067D-01 + 22 -0.136120D-01 0.844539D-02 -0.212120D-01 -0.775543D-01 0.479632D-01 + 23 -0.375673D-02 0.510944D-02 -0.869415D-02 0.383495D-01 -0.833460D-01 + 24 0.205027D-03 0.931587D-03 -0.343823D-02 -0.795007D-01 0.834654D-01 + 25 -0.218321D-01 0.212173D-02 0.230635D-01 -0.919229D-01 0.375803D-01 + 26 -0.673511D-02 0.270845D-02 0.868712D-02 0.260945D-01 -0.537452D-01 + 27 -0.245031D-02 0.325582D-03 0.842309D-03 0.101247D+00 -0.429902D-01 + 28 0.244230D-01 -0.241049D-01 -0.222258D-02 -0.102582D+00 0.315386D-01 + 29 -0.476879D-01 -0.400069D-01 -0.211264D-02 0.346866D-01 -0.309110D+00 + 30 -0.427733D-02 -0.639648D-02 -0.683059D-03 0.251659D-02 -0.224917D-01 + 31 -0.461811D-01 -0.480809D-02 -0.731938D-04 0.141559D-01 0.664948D-01 + 32 0.736824D-02 -0.837469D-03 -0.158530D-04 0.378687D-01 -0.236590D-01 + 33 -0.263765D-03 -0.625888D-03 0.269137D-02 0.424033D-02 -0.637323D-03 + 21 22 23 24 25 + 21 0.596762D+00 + 22 -0.802108D-01 0.828626D-01 + 23 0.797505D-01 -0.518136D-01 0.109778D+00 + 24 -0.237167D+00 0.897085D-01 -0.943366D-01 0.242697D+00 + 25 0.105345D+00 0.644615D-02 -0.361221D-02 -0.130535D-01 0.102358D+00 + 26 -0.393333D-01 -0.710317D-02 0.410681D-02 0.808584D-02 -0.380229D-01 + 27 -0.244897D+00 0.140089D-01 -0.364750D-02 -0.172392D-01 -0.114662D+00 + 28 -0.401860D-03 0.351335D-02 0.232122D-01 0.137701D-02 0.392523D-02 + 29 -0.193326D-01 0.140429D-04 -0.326965D-01 0.299399D-02 -0.816636D-03 + 30 -0.670047D-01 0.274165D-03 0.237557D-01 0.150720D-01 -0.144011D-02 + 31 0.116712D-01 -0.621455D-02 -0.373518D-02 0.233894D-02 -0.738301D-02 + 32 -0.192282D-02 0.172987D-02 -0.362836D-02 -0.783754D-03 0.158963D-02 + 33 -0.295441D-02 -0.110417D-02 0.318846D-02 -0.731901D-03 0.135741D-02 + 26 27 28 29 30 + 26 0.752288D-01 + 27 0.566658D-01 0.254411D+00 + 28 0.265875D-01 0.340871D-02 0.462491D+00 + 29 -0.256757D-01 -0.114568D-01 -0.610609D-01 0.458051D+00 + 30 -0.297007D-01 0.789333D-02 0.192794D-02 0.392116D-01 0.437972D-01 + 31 -0.324867D-02 -0.436552D-02 -0.317559D+00 0.215794D-01 -0.383206D-02 + 32 -0.335289D-02 0.549920D-03 0.285804D-01 -0.443363D-01 -0.378926D-02 + 33 -0.405388D-02 -0.146820D-02 -0.197824D-02 -0.423330D-02 -0.185732D-02 + 31 32 33 + 31 0.323351D+00 + 32 -0.653721D-01 0.805742D-01 + 33 -0.859440D-03 0.610005D-02 0.803636D-02 + Leave Link 716 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 9 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000025081 + Cycle 3 NS= 96 Truncation Error = 0.000000065 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003784 at pt 29 + Maximum DWI gradient std dev = 0.003349195 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.315618 + Old End Point Energy = -210.315618 + Corrected End Point Energy = -210.315618 + Predictor End-Start Dist. = 0.077095 + Old End-Start Dist. = 0.077095 + New End-Start Dist. = 0.077054 + New End-Old End Dist. = 0.000360 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 9 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.381770 -0.507594 0.035962 + 2 1 1.559855 -1.002777 0.988209 + 3 1 1.772793 -0.995734 -0.855435 + 4 7 1.182330 0.797595 0.072422 + 5 1 1.299140 1.226514 -0.845100 + 6 1 -0.268340 1.007422 0.195725 + 7 6 -1.322119 0.537204 0.037750 + 8 1 -1.724979 1.025704 -0.852015 + 9 1 -1.808491 0.833763 0.970106 + 10 8 -1.123299 -0.791488 -0.088016 + 11 1 -0.140377 -0.968029 -0.088533 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07705 + NET REACTION COORDINATE UP TO THIS POINT = 0.68148 + # OF POINTS ALONG THE PATH = 9 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 10 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.384883 -0.503746 0.036086 + 2 1 0 1.551773 -1.004369 0.987694 + 3 1 0 1.765326 -0.998175 -0.856944 + 4 7 0 1.184948 0.794921 0.072656 + 5 1 0 1.295685 1.222710 -0.846312 + 6 1 0 -0.292681 1.010703 0.194102 + 7 6 0 -1.321342 0.539356 0.038210 + 8 1 0 -1.731808 1.022304 -0.851167 + 9 1 0 -1.817269 0.829818 0.967456 + 10 8 0 -1.124070 -0.792742 -0.088173 + 11 1 0 -0.151884 -0.970528 -0.089585 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088132 0.000000 + 3 H 1.089358 1.856969 0.000000 + 4 N 1.314477 2.051658 2.101473 0.000000 + 5 H 1.940936 2.896384 2.270023 1.019690 0.000000 + 6 H 2.265557 2.844699 3.061973 1.498231 1.910580 + 7 C 2.900297 3.396968 3.562698 2.519521 2.845730 + 8 H 3.581873 4.274426 4.038850 3.067998 3.034122 + 9 H 3.591605 3.836026 4.416445 3.132921 3.624170 + 10 O 2.528598 2.891783 2.996969 2.806796 3.239141 + 11 H 1.611003 2.015966 2.065260 2.220417 2.734663 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.142197 0.000000 + 8 H 1.778710 1.092114 0.000000 + 9 H 1.719060 1.092617 1.830778 0.000000 + 10 O 2.005817 1.352543 2.060557 2.056108 0.000000 + 11 H 2.006384 1.914083 2.654722 2.670598 0.988310 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7965049 4.9373099 3.8786409 + Leave Link 202 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3451799179 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038016772 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3413782406 Hartrees. + Leave Link 301 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:00:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001939 -0.000398 -0.000211 + Rot= 1.000000 0.000050 0.000019 -0.000054 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.395702604406 + Leave Link 401 at Thu Aug 8 19:00:14 2024, MaxMem= 939524096 cpu: 17.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.318008270043 + DIIS: error= 9.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.318008270043 IErMin= 1 ErrMin= 9.26D-04 + ErrMax= 9.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-04 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.91D-01 WtEn= 9.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.595 Goal= None Shift= 0.000 + RMSDP=1.18D-04 MaxDP=4.44D-03 OVMax= 1.05D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.18D-04 CP: 1.00D+00 + E= -210.318456768977 Delta-E= -0.000448498934 Rises=F Damp=F + DIIS: error= 4.09D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.318456768977 IErMin= 2 ErrMin= 4.09D-04 + ErrMax= 4.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 4.22D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.09D-03 + Coeff-Com: 0.315D-01 0.969D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.314D-01 0.969D+00 + Gap= 0.358 Goal= None Shift= 0.000 + RMSDP=3.33D-05 MaxDP=1.32D-03 DE=-4.48D-04 OVMax= 2.41D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 3.04D-05 CP: 1.00D+00 1.12D+00 + E= -210.318495024049 Delta-E= -0.000038255072 Rises=F Damp=F + DIIS: error= 1.98D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.318495024049 IErMin= 3 ErrMin= 1.98D-04 + ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 3.45D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03 + Coeff-Com: -0.365D-01 0.417D+00 0.620D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.365D-01 0.416D+00 0.620D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.41D-05 MaxDP=1.08D-03 DE=-3.83D-05 OVMax= 1.99D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.34D-05 CP: 1.00D+00 1.15D+00 9.55D-01 + E= -210.318512972823 Delta-E= -0.000017948773 Rises=F Damp=F + DIIS: error= 8.51D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.318512972823 IErMin= 4 ErrMin= 8.51D-05 + ErrMax= 8.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.83D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.119D-01-0.477D-01 0.199D+00 0.861D+00 + Coeff: -0.119D-01-0.477D-01 0.199D+00 0.861D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=2.20D-04 DE=-1.79D-05 OVMax= 1.04D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.96D-06 CP: 1.00D+00 1.16D+00 1.12D+00 1.22D+00 + E= -210.318516087063 Delta-E= -0.000003114240 Rises=F Damp=F + DIIS: error= 3.62D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.318516087063 IErMin= 5 ErrMin= 3.62D-05 + ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 2.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.397D-03-0.793D-01-0.369D-02 0.290D+00 0.793D+00 + Coeff: 0.397D-03-0.793D-01-0.369D-02 0.290D+00 0.793D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.49D-06 MaxDP=1.60D-04 DE=-3.11D-06 OVMax= 3.88D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.77D-06 CP: 1.00D+00 1.17D+00 1.19D+00 1.36D+00 1.18D+00 + E= -210.318516578174 Delta-E= -0.000000491111 Rises=F Damp=F + DIIS: error= 1.21D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.318516578174 IErMin= 6 ErrMin= 1.21D-05 + ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-08 BMatP= 2.76D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.268D-02-0.298D-01-0.314D-01-0.162D-01 0.331D+00 0.743D+00 + Coeff: 0.268D-02-0.298D-01-0.314D-01-0.162D-01 0.331D+00 0.743D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.44D-06 MaxDP=4.16D-05 DE=-4.91D-07 OVMax= 2.58D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.20D-07 CP: 1.00D+00 1.17D+00 1.21D+00 1.42D+00 1.38D+00 + CP: 1.07D+00 + E= -210.318516664543 Delta-E= -0.000000086369 Rises=F Damp=F + DIIS: error= 3.82D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.318516664543 IErMin= 7 ErrMin= 3.82D-06 + ErrMax= 3.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 4.92D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.898D-03-0.280D-02-0.101D-01-0.399D-01 0.304D-01 0.306D+00 + Coeff-Com: 0.715D+00 + Coeff: 0.898D-03-0.280D-02-0.101D-01-0.399D-01 0.304D-01 0.306D+00 + Coeff: 0.715D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=5.04D-07 MaxDP=2.53D-05 DE=-8.64D-08 OVMax= 6.78D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.33D-07 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.44D+00 + CP: 1.22D+00 1.07D+00 + E= -210.318516676343 Delta-E= -0.000000011800 Rises=F Damp=F + DIIS: error= 1.61D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.318516676343 IErMin= 8 ErrMin= 1.61D-06 + ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 7.92D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.388D-03 0.697D-02 0.518D-02-0.130D-01-0.800D-01-0.524D-01 + Coeff-Com: 0.286D+00 0.848D+00 + Coeff: -0.388D-03 0.697D-02 0.518D-02-0.130D-01-0.800D-01-0.524D-01 + Coeff: 0.286D+00 0.848D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=2.76D-07 MaxDP=9.96D-06 DE=-1.18D-08 OVMax= 4.51D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.17D-07 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.47D+00 + CP: 1.30D+00 1.26D+00 1.19D+00 + E= -210.318516679344 Delta-E= -0.000000003001 Rises=F Damp=F + DIIS: error= 5.99D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.318516679344 IErMin= 9 ErrMin= 5.99D-07 + ErrMax= 5.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.24D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.149D-03 0.133D-02 0.192D-02 0.367D-02-0.166D-01-0.398D-01 + Coeff-Com: -0.490D-01 0.105D+00 0.993D+00 + Coeff: -0.149D-03 0.133D-02 0.192D-02 0.367D-02-0.166D-01-0.398D-01 + Coeff: -0.490D-01 0.105D+00 0.993D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=9.07D-08 MaxDP=4.85D-06 DE=-3.00D-09 OVMax= 1.62D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.04D-08 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.39D+00 1.33D+00 + E= -210.318516679722 Delta-E= -0.000000000378 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.318516679722 IErMin=10 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-04-0.983D-03-0.480D-03 0.318D-02 0.968D-02 0.239D-02 + Coeff-Com: -0.572D-01-0.128D+00 0.175D+00 0.996D+00 + Coeff: 0.334D-04-0.983D-03-0.480D-03 0.318D-02 0.968D-02 0.239D-02 + Coeff: -0.572D-01-0.128D+00 0.175D+00 0.996D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.83D-08 MaxDP=1.43D-06 DE=-3.78D-10 OVMax= 5.96D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.78D-08 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.47D+00 1.52D+00 1.36D+00 + E= -210.318516679776 Delta-E= -0.000000000054 Rises=F Damp=F + DIIS: error= 5.44D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.318516679776 IErMin=11 ErrMin= 5.44D-08 + ErrMax= 5.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.165D-04-0.245D-03-0.174D-03 0.859D-04 0.245D-02 0.343D-02 + Coeff-Com: -0.826D-03-0.284D-01-0.609D-01 0.153D+00 0.932D+00 + Coeff: 0.165D-04-0.245D-03-0.174D-03 0.859D-04 0.245D-02 0.343D-02 + Coeff: -0.826D-03-0.284D-01-0.609D-01 0.153D+00 0.932D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=1.00D-08 MaxDP=2.68D-07 DE=-5.42D-11 OVMax= 1.06D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 3.69D-09 CP: 1.00D+00 1.17D+00 1.22D+00 1.44D+00 1.48D+00 + CP: 1.32D+00 1.31D+00 1.47D+00 1.55D+00 1.54D+00 + CP: 1.25D+00 + E= -210.318516679780 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.49D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.318516679780 IErMin=12 ErrMin= 1.49D-08 + ErrMax= 1.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.08D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.527D-06 0.628D-04 0.244D-04-0.355D-03-0.585D-03 0.235D-03 + Coeff-Com: 0.685D-02 0.734D-02-0.335D-01-0.795D-01 0.175D+00 0.924D+00 + Coeff: -0.527D-06 0.628D-04 0.244D-04-0.355D-03-0.585D-03 0.235D-03 + Coeff: 0.685D-02 0.734D-02-0.335D-01-0.795D-01 0.175D+00 0.924D+00 + Gap= 0.359 Goal= None Shift= 0.000 + RMSDP=3.20D-09 MaxDP=7.71D-08 DE=-3.18D-12 OVMax= 3.27D-07 + + SCF Done: E(RwB97XD) = -210.318516680 A.U. after 12 cycles + NFock= 12 Conv=0.32D-08 -V/T= 2.0035 + KE= 2.095950552987D+02 PE=-7.526255535589D+02 EE= 2.023706033398D+02 + Leave Link 502 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 582.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.22057300D+02 + + Leave Link 801 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 2.6 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:01:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:02:09 2024, MaxMem= 939524096 cpu: 536.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.25D-02 9.80D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.10D-02 4.95D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.10D-04 3.75D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 6.85D-06 4.62D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.71D-08 4.07D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.38D-10 2.67D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.38D-12 2.73D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.47D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.78D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 2061.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 2.8 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:05:39 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 1400.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.37836652D-01 1.17412776D-01-4.10255099D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035197137 0.041737477 0.001474283 + 2 1 -0.007491077 -0.001462220 -0.000526444 + 3 1 -0.006971586 -0.002269911 -0.001344192 + 4 7 0.034538668 -0.033616933 0.002818348 + 5 1 -0.003125078 -0.003458698 -0.001054993 + 6 1 -0.020207877 0.004012809 -0.001133501 + 7 6 0.005422003 0.023367292 0.004901049 + 8 1 -0.006477371 -0.003195667 0.000788460 + 9 1 -0.008356739 -0.003740964 -0.002530787 + 10 8 -0.013420760 -0.018709333 -0.002403099 + 11 1 -0.009107320 -0.002663853 -0.000989124 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.041737477 RMS 0.014818185 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.221675D+00 + 2 -0.169933D+00 0.667788D+00 + 3 -0.551566D-01 -0.258718D-01 0.644995D+00 + 4 -0.419843D-01 0.329301D-01 -0.359222D-01 0.371357D-01 + 5 0.230134D-01 -0.956565D-01 0.943740D-01 -0.269553D-01 0.119390D+00 + 6 -0.276075D-01 0.102706D+00 -0.276899D+00 0.340467D-01 -0.115759D+00 + 7 -0.725076D-01 0.521586D-01 0.838305D-01 0.532272D-02 -0.115582D-02 + 8 0.444868D-01 -0.963331D-01 -0.836708D-01 -0.418666D-02 0.770279D-02 + 9 0.760726D-01 -0.891981D-01 -0.249735D+00 0.972161D-02 -0.113911D-01 + 10 -0.884729D-01 0.370438D-01 0.115885D-01 -0.183941D-02 0.286078D-02 + 11 0.927328D-01 -0.438550D+00 -0.270165D-01 -0.466996D-02 -0.262880D-01 + 12 0.622015D-02 0.300320D-01 -0.121396D+00 -0.416624D-02 0.314044D-01 + 13 0.180568D-02 0.637791D-02 -0.180034D-02 0.134796D-01 0.514615D-02 + 14 -0.962945D-03 -0.252002D-01 0.444894D-01 0.169409D-02 -0.511266D-02 + 15 0.191575D-02 -0.128439D-01 -0.197120D-02 0.103217D-02 0.188477D-02 + 16 0.142465D-01 0.553445D-01 0.155756D-03 -0.586091D-02 -0.171811D-02 + 17 0.923097D-02 -0.218706D-04 -0.279550D-02 -0.119279D-02 -0.599610D-03 + 18 0.611491D-03 -0.216658D-03 0.725367D-03 -0.333552D-03 0.243511D-03 + 19 -0.205598D-01 -0.203223D-01 -0.704494D-03 0.147115D-02 0.911762D-04 + 20 -0.231856D-01 -0.450155D-01 -0.229426D-02 0.799519D-02 0.157229D-02 + 21 -0.374577D-02 -0.107946D-01 0.246751D-02 0.760390D-03 0.582541D-03 + 22 0.302234D-02 0.561885D-02 -0.722819D-03 -0.163564D-02 -0.377651D-03 + 23 0.292944D-03 0.172260D-02 0.314602D-03 -0.455917D-03 -0.851372D-04 + 24 -0.854884D-04 -0.464315D-03 -0.986296D-04 0.198998D-03 -0.119161D-03 + 25 0.312970D-02 0.651562D-02 0.128183D-02 -0.899566D-03 -0.139490D-03 + 26 0.182042D-03 0.210631D-02 -0.217861D-03 -0.241563D-03 -0.107492D-03 + 27 0.653123D-03 0.241507D-02 0.114648D-03 -0.323550D-03 -0.817882D-04 + 28 -0.532498D-01 -0.494498D-01 -0.478282D-02 0.638273D-02 0.188184D-02 + 29 0.364051D-01 0.315570D-01 0.321499D-02 -0.719350D-02 -0.121105D-02 + 30 0.287381D-02 0.413891D-02 -0.370324D-02 -0.130455D-02 -0.546957D-03 + 31 0.328951D-01 0.437160D-01 0.223266D-02 -0.115721D-01 -0.264703D-02 + 32 -0.122622D-01 -0.239721D-02 -0.526142D-03 0.227630D-02 0.395785D-03 + 33 -0.175151D-02 0.976288D-04 0.550045D-02 -0.370977D-02 -0.590986D-03 + 6 7 8 9 10 + 6 0.281709D+00 + 7 -0.468890D-02 0.617393D-01 + 8 0.102401D-01 -0.530853D-01 0.113002D+00 + 9 -0.146746D-01 -0.854887D-01 0.103151D+00 0.253995D+00 + 10 -0.178976D-02 0.194318D-01 0.190660D-01 0.512671D-02 0.155533D+00 + 11 0.417633D-02 0.409205D-03 -0.265597D-01 -0.320666D-02 -0.282480D-01 + 12 0.986493D-02 0.281953D-02 -0.294528D-01 0.725986D-02 -0.482672D-01 + 13 -0.618169D-03 -0.986011D-02 -0.225400D-02 -0.288110D-02 -0.432132D-01 + 14 -0.179374D-02 -0.151649D-02 0.202878D-02 -0.227335D-03 -0.100865D-01 + 15 0.190806D-02 -0.106540D-02 -0.102639D-02 0.352909D-02 0.411590D-01 + 16 0.908352D-03 -0.279140D-02 -0.397596D-02 -0.257576D-02 0.170201D-01 + 17 0.161460D-03 0.848205D-03 -0.103971D-02 0.208580D-03 0.450097D-02 + 18 -0.146976D-03 0.485237D-03 -0.758954D-03 -0.140156D-03 0.233317D-02 + 19 -0.112313D-03 0.206008D-02 0.100117D-02 0.523702D-03 -0.611959D-01 + 20 0.178489D-03 0.318055D-02 0.211615D-02 0.114935D-02 -0.459580D-01 + 21 -0.409985D-03 0.178725D-02 0.728046D-03 0.588993D-03 -0.178021D-01 + 22 0.170710D-03 0.271621D-03 0.172089D-04 -0.584407D-04 0.269051D-02 + 23 -0.218969D-03 0.178233D-04 -0.668523D-04 0.414417D-04 0.120405D-02 + 24 -0.124265D-04 0.114145D-03 0.204315D-04 0.134804D-04 -0.895409D-03 + 25 0.176986D-03 -0.627952D-03 -0.454294D-03 -0.442885D-03 0.589879D-02 + 26 -0.313532D-04 -0.241142D-03 -0.181155D-03 0.742654D-04 0.220952D-02 + 27 0.426270D-04 -0.391054D-03 -0.427321D-04 -0.114464D-03 0.326973D-02 + 28 0.234330D-03 0.409965D-02 0.204907D-02 0.101072D-02 -0.248059D-01 + 29 -0.631866D-03 -0.216183D-02 -0.847451D-03 0.392879D-04 0.211425D-01 + 30 0.140207D-02 -0.384710D-03 0.292104D-03 0.111743D-02 0.428469D-02 + 31 -0.720339D-03 -0.713812D-02 -0.266414D-02 -0.100851D-02 0.189533D-01 + 32 0.972999D-03 0.154612D-02 0.178162D-03 -0.641079D-03 -0.373514D-02 + 33 -0.278340D-02 0.298206D-02 0.519725D-03 -0.183950D-02 0.992688D-03 + 11 12 13 14 15 + 11 0.601246D+00 + 12 -0.139734D+00 0.463400D+00 + 13 -0.192303D-01 0.380815D-01 0.419836D-01 + 14 -0.954822D-01 0.108912D+00 0.126944D-01 0.123974D+00 + 15 0.163766D+00 -0.357077D+00 -0.402973D-01 -0.151244D+00 0.353755D+00 + 16 -0.351621D-01 0.917099D-02 -0.434667D-02 -0.170498D-02 -0.236696D-02 + 17 -0.975576D-02 0.175736D-02 -0.296549D-02 0.104148D-02 0.464640D-03 + 18 0.200392D-02 -0.386837D-02 0.812499D-02 -0.122396D-02 -0.186892D-02 + 19 0.304360D-01 -0.112735D-03 0.183300D-02 0.471288D-03 0.205757D-02 + 20 0.325124D-01 0.246250D-02 -0.379006D-03 0.864696D-03 0.117748D-02 + 21 0.550961D-02 -0.497104D-03 0.157474D-02 0.139141D-02 0.240551D-02 + 22 -0.476259D-02 -0.886328D-03 -0.395591D-03 0.215610D-03 0.224542D-03 + 23 -0.114634D-02 -0.262517D-03 0.436456D-04 0.185612D-03 0.183060D-03 + 24 0.210262D-03 0.693345D-03 -0.377423D-03 0.268958D-04 0.146164D-03 + 25 -0.452755D-02 -0.852980D-03 0.472887D-04 -0.243672D-03 -0.851280D-03 + 26 -0.104438D-02 0.186342D-04 0.180991D-03 -0.914076D-04 -0.237116D-03 + 27 -0.166406D-02 0.444182D-03 -0.588237D-03 -0.102094D-03 -0.815817D-04 + 28 0.212277D-01 0.181124D-02 -0.912163D-03 0.718213D-03 -0.400375D-03 + 29 -0.337486D-01 -0.494200D-02 -0.154668D-03 -0.168239D-02 -0.236877D-02 + 30 -0.384794D-02 0.439745D-02 -0.105556D-02 -0.631634D-03 -0.508234D-03 + 31 -0.482053D-01 -0.381792D-02 -0.421401D-03 -0.127901D-02 -0.140777D-02 + 32 -0.118382D-02 -0.195018D-03 0.540385D-03 -0.525827D-03 0.244005D-03 + 33 -0.196457D-03 -0.322145D-02 -0.163128D-03 0.402982D-03 -0.237857D-03 + 16 17 18 19 20 + 16 0.170051D+00 + 17 0.543516D-01 0.109332D+00 + 18 0.930025D-02 0.105494D-01 0.556356D-01 + 19 -0.135443D+00 -0.459834D-01 -0.200117D-01 0.477765D+00 + 20 -0.215410D-01 -0.664008D-01 -0.829751D-02 -0.973654D-01 0.542059D+00 + 21 -0.854571D-02 -0.460063D-02 -0.496612D-01 -0.955253D-02 -0.114184D-01 + 22 -0.131495D-01 0.899119D-02 -0.222964D-01 -0.803975D-01 0.467262D-01 + 23 -0.373406D-02 0.549779D-02 -0.918637D-02 0.379506D-01 -0.825579D-01 + 24 0.884768D-04 0.101179D-02 -0.357088D-02 -0.810682D-01 0.820500D-01 + 25 -0.213684D-01 0.237268D-02 0.241905D-01 -0.953716D-01 0.359887D-01 + 26 -0.673405D-02 0.296539D-02 0.922629D-02 0.252508D-01 -0.534637D-01 + 27 -0.231059D-02 0.372751D-03 0.979562D-03 0.102785D+00 -0.417265D-01 + 28 0.229218D-01 -0.250961D-01 -0.214885D-02 -0.101774D+00 0.344383D-01 + 29 -0.419159D-01 -0.407735D-01 -0.236255D-02 0.294395D-01 -0.308360D+00 + 30 -0.366807D-02 -0.657786D-02 -0.692033D-03 0.191056D-02 -0.225257D-01 + 31 -0.412798D-01 -0.505784D-02 -0.255117D-03 0.116119D-01 0.601001D-01 + 32 0.678991D-02 -0.245508D-03 0.228888D-04 0.390306D-01 -0.233261D-01 + 33 -0.156752D-03 -0.551971D-03 0.260799D-02 0.428488D-02 -0.755313D-03 + 21 22 23 24 25 + 21 0.592824D+00 + 22 -0.812537D-01 0.854137D-01 + 23 0.783871D-01 -0.516271D-01 0.108637D+00 + 24 -0.236061D+00 0.914457D-01 -0.927604D-01 0.242084D+00 + 25 0.106015D+00 0.671929D-02 -0.358734D-02 -0.132331D-01 0.105783D+00 + 26 -0.380426D-01 -0.715410D-02 0.395805D-02 0.789719D-02 -0.373335D-01 + 27 -0.242814D+00 0.142707D-01 -0.342372D-02 -0.174441D-01 -0.116398D+00 + 28 0.283563D-04 0.308284D-02 0.233181D-01 0.155730D-02 0.339990D-02 + 29 -0.198669D-01 0.676347D-03 -0.324069D-01 0.292550D-02 -0.117530D-03 + 30 -0.656378D-01 0.233292D-03 0.236608D-01 0.150010D-01 -0.129240D-02 + 31 0.107344D-01 -0.562202D-02 -0.342278D-02 0.225505D-02 -0.671026D-02 + 32 -0.187550D-02 0.167604D-02 -0.373772D-02 -0.798122D-03 0.152645D-02 + 33 -0.320473D-02 -0.112725D-02 0.326496D-02 -0.750486D-03 0.140623D-02 + 26 27 28 29 30 + 26 0.746729D-01 + 27 0.549374D-01 0.252526D+00 + 28 0.267870D-01 0.317800D-02 0.493741D+00 + 29 -0.253462D-01 -0.112333D-01 -0.705712D-01 0.457490D+00 + 30 -0.294878D-01 0.783486D-02 0.142966D-02 0.395314D-01 0.398515D-01 + 31 -0.290598D-02 -0.414580D-02 -0.352886D+00 0.344512D-01 -0.302671D-02 + 32 -0.346841D-02 0.549057D-03 0.346969D-01 -0.446709D-01 -0.400531D-02 + 33 -0.413703D-02 -0.148689D-02 -0.191755D-02 -0.430575D-02 0.937097D-03 + 31 32 33 + 31 0.362170D+00 + 32 -0.720853D-01 0.789816D-01 + 33 -0.839906D-03 0.625222D-02 0.447877D-02 + Leave Link 716 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Reaction path inflection point has been passed. + Previous lowest Hessian eigenvalue= -0.0011727080 + Current lowest Hessian eigenvalue = 0.0009330770 + Pt 10 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000033016 + Cycle 3 NS= 96 Truncation Error = 0.000000066 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000003090 at pt 33 + Maximum DWI gradient std dev = 0.003615131 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.318517 + Old End Point Energy = -210.318517 + Corrected End Point Energy = -210.318516 + Predictor End-Start Dist. = 0.077084 + Old End-Start Dist. = 0.077084 + New End-Start Dist. = 0.077028 + New End-Old End Dist. = 0.000387 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 10 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.384894 -0.503738 0.036087 + 2 1 1.551747 -1.004370 0.987683 + 3 1 1.765297 -0.998177 -0.856942 + 4 7 1.184955 0.794915 0.072656 + 5 1 1.295672 1.222695 -0.846310 + 6 1 -0.292564 1.010788 0.194117 + 7 6 -1.321355 0.539355 0.038209 + 8 1 -1.731828 1.022290 -0.851160 + 9 1 -1.817295 0.829801 0.967440 + 10 8 -1.124080 -0.792742 -0.088174 + 11 1 -0.151793 -0.970561 -0.089589 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07703 + NET REACTION COORDINATE UP TO THIS POINT = 0.75851 + # OF POINTS ALONG THE PATH = 10 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 11 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.388411 -0.499746 0.036241 + 2 1 0 1.543084 -1.006067 0.987056 + 3 1 0 1.757164 -1.000836 -0.858477 + 4 7 0 1.187917 0.792182 0.072877 + 5 1 0 1.292154 1.218771 -0.847490 + 6 1 0 -0.313890 1.016271 0.193171 + 7 6 0 -1.321095 0.541606 0.038675 + 8 1 0 -1.739517 1.018540 -0.850275 + 9 1 0 -1.827253 0.825371 0.964456 + 10 8 0 -1.125173 -0.794132 -0.088356 + 11 1 0 -0.161288 -0.973884 -0.090753 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088271 0.000000 + 3 H 1.089766 1.857915 0.000000 + 4 N 1.307906 2.048308 2.099137 0.000000 + 5 H 1.934825 2.894551 2.267821 1.019764 0.000000 + 6 H 2.284898 2.858051 3.076353 1.523192 1.924411 + 7 C 2.902730 3.390905 3.558045 2.521726 2.841287 + 8 H 3.588179 4.272035 4.037910 3.077875 3.038277 + 9 H 3.599723 3.835863 4.416577 3.144402 3.628858 + 10 O 2.533829 2.884618 2.990599 2.809409 3.235975 + 11 H 1.625577 2.016828 2.066539 2.228480 2.737313 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.124116 0.000000 + 8 H 1.766691 1.092142 0.000000 + 9 H 1.709266 1.092606 1.827091 0.000000 + 10 O 2.003745 1.355993 2.060028 2.055266 0.000000 + 11 H 2.016089 1.912750 2.652815 2.669498 0.980505 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8142319 4.9247773 3.8720910 + Leave Link 202 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3541340101 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038044866 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3503295236 Hartrees. + Leave Link 301 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:08:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001892 -0.000395 -0.000206 + Rot= 1.000000 0.000048 0.000020 -0.000053 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.396670846332 + Leave Link 401 at Thu Aug 8 19:08:02 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.320756051494 + DIIS: error= 8.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.320756051494 IErMin= 1 ErrMin= 8.28D-04 + ErrMax= 8.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 3.62D-04 + IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=1.05D-04 MaxDP=4.15D-03 OVMax= 8.58D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.05D-04 CP: 1.00D+00 + E= -210.321113288530 Delta-E= -0.000357237037 Rises=F Damp=F + DIIS: error= 3.21D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.321113288530 IErMin= 2 ErrMin= 3.21D-04 + ErrMax= 3.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 3.62D-04 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03 + Coeff-Com: 0.800D-02 0.992D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.797D-02 0.992D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.83D-05 MaxDP=9.75D-04 DE=-3.57D-04 OVMax= 2.14D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.50D-05 CP: 1.00D+00 1.12D+00 + E= -210.321142531612 Delta-E= -0.000029243082 Rises=F Damp=F + DIIS: error= 1.50D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.321142531612 IErMin= 3 ErrMin= 1.50D-04 + ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-06 BMatP= 2.21D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03 + Coeff-Com: -0.322D-01 0.387D+00 0.645D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.321D-01 0.387D+00 0.645D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=1.13D-05 MaxDP=8.84D-04 DE=-2.92D-05 OVMax= 1.58D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.06D-05 CP: 9.99D-01 1.16D+00 9.87D-01 + E= -210.321152751716 Delta-E= -0.000010220104 Rises=F Damp=F + DIIS: error= 6.19D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.321152751716 IErMin= 4 ErrMin= 6.19D-05 + ErrMax= 6.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 9.96D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-01-0.567D-01 0.234D+00 0.833D+00 + Coeff: -0.101D-01-0.567D-01 0.234D+00 0.833D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=5.84D-06 MaxDP=1.85D-04 DE=-1.02D-05 OVMax= 7.26D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 3.15D-06 CP: 9.99D-01 1.17D+00 1.16D+00 1.17D+00 + E= -210.321155008208 Delta-E= -0.000002256492 Rises=F Damp=F + DIIS: error= 2.21D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.321155008208 IErMin= 5 ErrMin= 2.21D-05 + ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.57D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.188D-02-0.726D-01-0.150D-01 0.176D+00 0.910D+00 + Coeff: 0.188D-02-0.726D-01-0.150D-01 0.176D+00 0.910D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.92D-06 MaxDP=1.31D-04 DE=-2.26D-06 OVMax= 3.76D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.27D-06 CP: 9.99D-01 1.18D+00 1.24D+00 1.32D+00 1.27D+00 + E= -210.321155308173 Delta-E= -0.000000299965 Rises=F Damp=F + DIIS: error= 7.07D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.321155308173 IErMin= 6 ErrMin= 7.07D-06 + ErrMax= 7.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.22D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.217D-02-0.212D-01-0.286D-01-0.392D-01 0.331D+00 0.756D+00 + Coeff: 0.217D-02-0.212D-01-0.286D-01-0.392D-01 0.331D+00 0.756D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=9.37D-07 MaxDP=3.01D-05 DE=-3.00D-07 OVMax= 1.56D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.95D-07 CP: 9.99D-01 1.18D+00 1.25D+00 1.36D+00 1.44D+00 + CP: 1.11D+00 + E= -210.321155345518 Delta-E= -0.000000037346 Rises=F Damp=F + DIIS: error= 1.94D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.321155345518 IErMin= 7 ErrMin= 1.94D-06 + ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.08D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.796D-02 0.202D-02-0.303D-01-0.941D-01 0.662D-01 + Coeff-Com: 0.105D+01 + Coeff: -0.223D-03 0.796D-02 0.202D-02-0.303D-01-0.941D-01 0.662D-01 + Coeff: 0.105D+01 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=4.30D-07 MaxDP=1.61D-05 DE=-3.73D-08 OVMax= 6.24D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.58D-07 CP: 9.99D-01 1.18D+00 1.26D+00 1.37D+00 1.52D+00 + CP: 1.29D+00 1.26D+00 + E= -210.321155350568 Delta-E= -0.000000005050 Rises=F Damp=F + DIIS: error= 8.46D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.321155350568 IErMin= 8 ErrMin= 8.46D-07 + ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.60D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.291D-03 0.477D-02 0.409D-02-0.479D-02-0.646D-01-0.485D-01 + Coeff-Com: 0.349D+00 0.760D+00 + Coeff: -0.291D-03 0.477D-02 0.409D-02-0.479D-02-0.646D-01-0.485D-01 + Coeff: 0.349D+00 0.760D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=9.89D-08 MaxDP=3.91D-06 DE=-5.05D-09 OVMax= 1.79D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 5.91D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.53D+00 + CP: 1.32D+00 1.38D+00 1.19D+00 + E= -210.321155351156 Delta-E= -0.000000000588 Rises=F Damp=F + DIIS: error= 4.69D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.321155351156 IErMin= 9 ErrMin= 4.69D-07 + ErrMax= 4.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.573D-03 0.126D-02 0.376D-02-0.110D-01-0.344D-01 + Coeff-Com: -0.721D-01 0.318D+00 0.794D+00 + Coeff: -0.815D-04 0.573D-03 0.126D-02 0.376D-02-0.110D-01-0.344D-01 + Coeff: -0.721D-01 0.318D+00 0.794D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=5.71D-08 MaxDP=2.91D-06 DE=-5.88D-10 OVMax= 9.22D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.90D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.54D+00 + CP: 1.33D+00 1.43D+00 1.41D+00 1.18D+00 + E= -210.321155351324 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 1.69D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.321155351324 IErMin=10 ErrMin= 1.69D-07 + ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 7.29D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.308D-04-0.977D-03-0.325D-03 0.318D-02 0.107D-01-0.207D-02 + Coeff-Com: -0.116D+00-0.552D-01 0.370D+00 0.790D+00 + Coeff: 0.308D-04-0.977D-03-0.325D-03 0.318D-02 0.107D-01-0.207D-02 + Coeff: -0.116D+00-0.552D-01 0.370D+00 0.790D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=2.54D-08 MaxDP=9.09D-07 DE=-1.68D-10 OVMax= 4.10D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 9.99D-01 1.18D+00 1.26D+00 1.38D+00 1.54D+00 + CP: 1.33D+00 1.44D+00 1.50D+00 1.40D+00 1.21D+00 + E= -210.321155351361 Delta-E= -0.000000000036 Rises=F Damp=F + DIIS: error= 4.37D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.321155351361 IErMin=11 ErrMin= 4.37D-08 + ErrMax= 4.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-13 BMatP= 1.55D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.138D-04-0.214D-03-0.156D-03 0.395D-04 0.254D-02 0.388D-02 + Coeff-Com: -0.968D-02-0.498D-01-0.991D-02 0.111D+00 0.952D+00 + Coeff: 0.138D-04-0.214D-03-0.156D-03 0.395D-04 0.254D-02 0.388D-02 + Coeff: -0.968D-02-0.498D-01-0.991D-02 0.111D+00 0.952D+00 + Gap= 0.363 Goal= None Shift= 0.000 + RMSDP=8.59D-09 MaxDP=2.52D-07 DE=-3.64D-11 OVMax= 1.01D-06 + + SCF Done: E(RwB97XD) = -210.321155351 A.U. after 11 cycles + NFock= 11 Conv=0.86D-08 -V/T= 2.0033 + KE= 2.096308315573D+02 PE=-7.526772123010D+02 EE= 2.023748958687D+02 + Leave Link 502 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 544.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21457451D+02 + + Leave Link 801 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:08:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:09:53 2024, MaxMem= 939524096 cpu: 538.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.31D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.16D-02 5.04D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.50D-04 3.89D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.23D-06 4.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 5.98D-08 4.17D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.60D-10 2.78D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.54D-12 2.62D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.70D-14 2.51D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 2098.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:13:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 1450.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.53364365D-01 1.03179146D-01-4.12977394D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035768091 0.038623010 0.001635120 + 2 1 -0.007181377 -0.001388812 -0.000573225 + 3 1 -0.006825980 -0.002207614 -0.001224708 + 4 7 0.035132955 -0.030604819 0.002369659 + 5 1 -0.002846104 -0.003203892 -0.000924402 + 6 1 -0.015546890 0.005446398 -0.000423907 + 7 6 -0.000566902 0.021767406 0.004427025 + 8 1 -0.006525658 -0.003174023 0.000732819 + 9 1 -0.008478684 -0.003776771 -0.002559032 + 10 8 -0.016168530 -0.018465005 -0.002472687 + 11 1 -0.006760920 -0.003015878 -0.000986660 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.038623010 RMS 0.014197561 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.219897D+00 + 2 -0.167008D+00 0.692084D+00 + 3 -0.547604D-01 -0.256946D-01 0.643863D+00 + 4 -0.421569D-01 0.306868D-01 -0.327626D-01 0.364028D-01 + 5 0.215613D-01 -0.972662D-01 0.951607D-01 -0.256080D-01 0.120987D+00 + 6 -0.249244D-01 0.103367D+00 -0.276409D+00 0.310612D-01 -0.116718D+00 + 7 -0.712408D-01 0.502452D-01 0.806990D-01 0.552007D-02 -0.920889D-03 + 8 0.431510D-01 -0.978435D-01 -0.844880D-01 -0.396242D-02 0.784202D-02 + 9 0.733016D-01 -0.899156D-01 -0.249694D+00 0.940470D-02 -0.115347D-01 + 10 -0.861744D-01 0.431937D-01 0.114126D-01 -0.243738D-02 0.256673D-02 + 11 0.941393D-01 -0.460720D+00 -0.278335D-01 -0.405026D-02 -0.264709D-01 + 12 0.586610D-02 0.297251D-01 -0.121265D+00 -0.435548D-02 0.315954D-01 + 13 0.194215D-02 0.648207D-02 -0.200174D-02 0.139385D-01 0.510025D-02 + 14 -0.820251D-03 -0.258073D-01 0.449333D-01 0.188166D-02 -0.507129D-02 + 15 0.207012D-02 -0.130344D-01 -0.224009D-02 0.106695D-02 0.192083D-02 + 16 0.121797D-01 0.501404D-01 0.108883D-03 -0.519157D-02 -0.159531D-02 + 17 0.835510D-02 0.443906D-03 -0.249418D-02 -0.119152D-02 -0.563042D-03 + 18 0.561780D-03 -0.345993D-04 0.691242D-03 -0.325923D-03 0.233544D-03 + 19 -0.189007D-01 -0.180742D-01 -0.561435D-03 0.118370D-02 0.681525D-04 + 20 -0.206155D-01 -0.413386D-01 -0.214197D-02 0.733320D-02 0.139433D-02 + 21 -0.333771D-02 -0.101035D-01 0.231572D-02 0.640769D-03 0.531385D-03 + 22 0.273789D-02 0.513894D-02 -0.638602D-03 -0.152248D-02 -0.351542D-03 + 23 0.203512D-03 0.151160D-02 0.328349D-03 -0.410958D-03 -0.699137D-04 + 24 -0.562169D-04 -0.431958D-03 -0.955932D-04 0.184660D-03 -0.118241D-03 + 25 0.280796D-02 0.596224D-02 0.117634D-02 -0.829195D-03 -0.120642D-03 + 26 0.836815D-04 0.186713D-02 -0.244902D-03 -0.210958D-03 -0.938096D-04 + 27 0.568750D-03 0.227918D-02 0.993833D-04 -0.299403D-03 -0.771602D-04 + 28 -0.493712D-01 -0.462340D-01 -0.454368D-02 0.590104D-02 0.169619D-02 + 29 0.331987D-01 0.284683D-01 0.303274D-02 -0.660665D-02 -0.103020D-02 + 30 0.268586D-02 0.389249D-02 -0.367803D-02 -0.126113D-02 -0.550781D-03 + 31 0.282797D-01 0.394669D-01 0.187162D-02 -0.108086D-01 -0.239625D-02 + 32 -0.122488D-01 -0.139914D-02 -0.558008D-03 0.213911D-02 0.341656D-03 + 33 -0.197547D-02 -0.487232D-04 0.641232D-02 -0.335378D-02 -0.443008D-03 + 6 7 8 9 10 + 6 0.281102D+00 + 7 -0.433439D-02 0.593145D-01 + 8 0.103943D-01 -0.519085D-01 0.114469D+00 + 9 -0.147153D-01 -0.826752D-01 0.104201D+00 0.253872D+00 + 10 -0.188421D-02 0.201103D-01 0.186373D-01 0.511545D-02 0.155733D+00 + 11 0.431104D-02 0.131536D-02 -0.266686D-01 -0.331105D-02 -0.359516D-01 + 12 0.993031D-02 0.316686D-02 -0.297197D-01 0.737147D-02 -0.456377D-01 + 13 -0.450860D-03 -0.102126D-01 -0.231730D-02 -0.287445D-02 -0.429381D-01 + 14 -0.177430D-02 -0.163274D-02 0.202379D-02 -0.203774D-03 -0.951327D-02 + 15 0.196016D-02 -0.109705D-02 -0.105396D-02 0.361855D-02 0.381951D-01 + 16 0.815275D-03 -0.222965D-02 -0.361762D-02 -0.231676D-02 0.114821D-01 + 17 0.141295D-03 0.832108D-03 -0.922898D-03 0.188182D-03 0.430906D-02 + 18 -0.129004D-03 0.453544D-03 -0.695544D-03 -0.140742D-03 0.214467D-02 + 19 -0.101823D-03 0.183615D-02 0.912125D-03 0.439761D-03 -0.567808D-01 + 20 0.272663D-03 0.272273D-02 0.187544D-02 0.969180D-03 -0.416189D-01 + 21 -0.384070D-03 0.167259D-02 0.694544D-03 0.545937D-03 -0.164112D-01 + 22 0.152421D-03 0.302404D-03 0.374246D-04 -0.490308D-04 0.225791D-02 + 23 -0.223585D-03 0.350156D-04 -0.526420D-04 0.489088D-04 0.102369D-02 + 24 -0.109046D-04 0.111303D-03 0.222442D-04 0.943402D-05 -0.909757D-03 + 25 0.164975D-03 -0.531969D-03 -0.410498D-03 -0.405401D-03 0.517746D-02 + 26 -0.356482D-04 -0.198366D-03 -0.158000D-03 0.884843D-04 0.191639D-02 + 27 0.362638D-04 -0.360560D-03 -0.367863D-04 -0.102642D-03 0.311016D-02 + 28 0.346804D-03 0.380483D-02 0.186561D-02 0.853024D-03 -0.229190D-01 + 29 -0.723979D-03 -0.188202D-02 -0.673682D-03 0.157855D-03 0.185800D-01 + 30 0.138983D-02 -0.353851D-03 0.314289D-03 0.113216D-02 0.393583D-02 + 31 -0.845078D-03 -0.667319D-02 -0.238717D-02 -0.793657D-03 0.164892D-01 + 32 0.989644D-03 0.139209D-02 0.108767D-03 -0.688698D-03 -0.314304D-02 + 33 -0.277079D-02 0.271773D-02 0.367420D-03 -0.189684D-02 0.929054D-03 + 11 12 13 14 15 + 11 0.621319D+00 + 12 -0.138377D+00 0.462396D+00 + 13 -0.186192D-01 0.364182D-01 0.411441D-01 + 14 -0.949768D-01 0.108134D+00 0.117475D-01 0.124007D+00 + 15 0.163627D+00 -0.357513D+00 -0.378498D-01 -0.150998D+00 0.354286D+00 + 16 -0.310129D-01 0.836711D-02 -0.402258D-02 -0.155228D-02 -0.196585D-02 + 17 -0.844901D-02 0.141897D-02 -0.263893D-02 0.100542D-02 0.460764D-03 + 18 0.161986D-02 -0.282446D-02 0.742228D-02 -0.114139D-02 -0.177931D-02 + 19 0.277082D-01 -0.202152D-03 0.166054D-02 0.396148D-03 0.183985D-02 + 20 0.297938D-01 0.221046D-02 -0.410884D-03 0.832304D-03 0.107232D-02 + 21 0.505443D-02 -0.179765D-03 0.144080D-02 0.132514D-02 0.230439D-02 + 22 -0.437576D-02 -0.799703D-03 -0.401709D-03 0.213705D-03 0.230140D-03 + 23 -0.101304D-02 -0.210757D-03 0.286810D-04 0.178667D-03 0.176937D-03 + 24 0.200292D-03 0.635513D-03 -0.358613D-03 0.308979D-04 0.145194D-03 + 25 -0.407622D-02 -0.876760D-03 0.978259D-04 -0.223739D-03 -0.814358D-03 + 26 -0.887410D-03 -0.381238D-05 0.199317D-03 -0.864606D-04 -0.235577D-03 + 27 -0.156943D-02 0.396013D-03 -0.566834D-03 -0.994942D-04 -0.721959D-04 + 28 0.195096D-01 0.161770D-02 -0.878927D-03 0.685626D-03 -0.410116D-03 + 29 -0.308502D-01 -0.462150D-02 -0.813201D-04 -0.160038D-02 -0.220087D-02 + 30 -0.363928D-02 0.426559D-02 -0.994659D-03 -0.627581D-03 -0.473393D-03 + 31 -0.445866D-01 -0.356422D-02 -0.329212D-03 -0.118238D-02 -0.126497D-02 + 32 -0.107699D-02 -0.151181D-03 0.509822D-03 -0.504977D-03 0.265879D-03 + 33 -0.817861D-04 -0.321270D-02 -0.184392D-03 0.421512D-03 -0.236191D-03 + 16 17 18 19 20 + 16 0.198961D+00 + 17 0.668689D-01 0.113038D+00 + 18 0.137574D-01 0.124430D-01 0.545947D-01 + 19 -0.162445D+00 -0.575201D-01 -0.234710D-01 0.507249D+00 + 20 -0.383976D-01 -0.728343D-01 -0.100475D-01 -0.802067D-01 0.543911D+00 + 21 -0.133548D-01 -0.650501D-02 -0.496929D-01 -0.534805D-02 -0.934805D-02 + 22 -0.126775D-01 0.943230D-02 -0.231619D-01 -0.831812D-01 0.456191D-01 + 23 -0.373768D-02 0.584858D-02 -0.964198D-02 0.375747D-01 -0.816410D-01 + 24 0.139761D-04 0.107098D-02 -0.366039D-02 -0.826347D-01 0.806281D-01 + 25 -0.208384D-01 0.257993D-02 0.250791D-01 -0.988780D-01 0.344510D-01 + 26 -0.675109D-02 0.318678D-02 0.972638D-02 0.243824D-01 -0.530979D-01 + 27 -0.224243D-02 0.426846D-03 0.115165D-02 0.104347D+00 -0.403740D-01 + 28 0.216852D-01 -0.257597D-01 -0.207078D-02 -0.101301D+00 0.366271D-01 + 29 -0.365380D-01 -0.410439D-01 -0.251225D-02 0.248190D-01 -0.306052D+00 + 30 -0.309952D-02 -0.668139D-02 -0.740826D-03 0.136848D-02 -0.224087D-01 + 31 -0.369031D-01 -0.526714D-02 -0.389206D-03 0.955731D-02 0.544965D-01 + 32 0.619312D-02 0.290250D-03 0.505073D-04 0.399402D-01 -0.228436D-01 + 33 -0.833439D-04 -0.469429D-03 0.253001D-02 0.432432D-02 -0.832501D-03 + 21 22 23 24 25 + 21 0.588858D+00 + 22 -0.823980D-01 0.878572D-01 + 23 0.770095D-01 -0.514263D-01 0.107431D+00 + 24 -0.235058D+00 0.931366D-01 -0.911720D-01 0.241556D+00 + 25 0.106822D+00 0.701042D-02 -0.353992D-02 -0.133829D-01 0.109148D+00 + 26 -0.366667D-01 -0.717581D-02 0.381716D-02 0.771907D-02 -0.366020D-01 + 27 -0.240724D+00 0.145214D-01 -0.320555D-02 -0.176752D-01 -0.118105D+00 + 28 0.388178D-03 0.271566D-02 0.234214D-01 0.170605D-02 0.293538D-02 + 29 -0.201904D-01 0.126308D-02 -0.321818D-01 0.286511D-02 0.516217D-03 + 30 -0.645199D-01 0.153741D-03 0.235639D-01 0.149148D-01 -0.110665D-02 + 31 0.988502D-02 -0.509861D-02 -0.317213D-02 0.218969D-02 -0.609947D-02 + 32 -0.180143D-02 0.162493D-02 -0.382843D-02 -0.814443D-03 0.146361D-02 + 33 -0.346492D-02 -0.114701D-02 0.332631D-02 -0.760277D-03 0.144810D-02 + 26 27 28 29 30 + 26 0.741026D-01 + 27 0.531412D-01 0.250631D+00 + 28 0.269817D-01 0.299013D-02 0.518879D+00 + 29 -0.250800D-01 -0.110340D-01 -0.789106D-01 0.455190D+00 + 30 -0.292810D-01 0.775423D-02 0.848903D-03 0.396279D-01 0.366580D-01 + 31 -0.262524D-02 -0.396319D-02 -0.381451D+00 0.456416D-01 -0.217701D-02 + 32 -0.357002D-02 0.549259D-03 0.401170D-01 -0.451462D-01 -0.420985D-02 + 33 -0.420749D-02 -0.149424D-02 -0.172622D-02 -0.440063D-02 0.329747D-02 + 31 32 33 + 31 0.393037D+00 + 32 -0.779882D-01 0.776287D-01 + 33 -0.948994D-03 0.636832D-02 0.159616D-02 + Leave Link 716 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 11 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000041515 + Cycle 3 NS= 96 Truncation Error = 0.000000080 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000002064 at pt 34 + Maximum DWI gradient std dev = 0.003461604 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.321155 + Old End Point Energy = -210.321155 + Corrected End Point Energy = -210.321154 + Predictor End-Start Dist. = 0.077073 + Old End-Start Dist. = 0.077073 + New End-Start Dist. = 0.077007 + New End-Old End Dist. = 0.000365 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 11 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.388419 -0.499743 0.036241 + 2 1 1.543068 -1.006064 0.987045 + 3 1 1.757142 -1.000835 -0.858471 + 4 7 1.187922 0.792180 0.072877 + 5 1 1.292145 1.218761 -0.847486 + 6 1 -0.313762 1.016351 0.193190 + 7 6 -1.321109 0.541604 0.038674 + 8 1 -1.739529 1.018528 -0.850269 + 9 1 -1.827267 0.825359 0.964441 + 10 8 -1.125181 -0.794132 -0.088356 + 11 1 -0.161209 -0.973912 -0.090757 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07701 + NET REACTION COORDINATE UP TO THIS POINT = 0.83552 + # OF POINTS ALONG THE PATH = 11 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 12 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.392324 -0.495739 0.036428 + 2 1 0 1.534051 -1.007816 0.986308 + 3 1 0 1.748453 -1.003648 -0.860007 + 4 7 0 1.191216 0.789489 0.073078 + 5 1 0 1.288668 1.214801 -0.848625 + 6 1 0 -0.331494 1.023970 0.193024 + 7 6 0 -1.321450 0.543879 0.039131 + 8 1 0 -1.747950 1.014458 -0.849385 + 9 1 0 -1.838253 0.820476 0.961156 + 10 8 0 -1.126573 -0.795615 -0.088558 + 11 1 0 -0.168998 -0.977884 -0.092029 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088385 0.000000 + 3 H 1.090135 1.858727 0.000000 + 4 N 1.301383 2.044952 2.096784 0.000000 + 5 H 1.928732 2.892614 2.265623 1.019767 0.000000 + 6 H 2.303386 2.870141 3.089707 1.545320 1.935556 + 7 C 2.906095 3.385084 3.553533 2.524870 2.837422 + 8 H 3.595369 4.269765 4.037040 3.088728 3.043220 + 9 H 3.608902 3.836108 4.416845 3.157107 3.634341 + 10 O 2.539763 2.877376 2.983988 2.812619 3.233089 + 11 H 1.639113 2.015957 2.065689 2.236302 2.739543 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.110938 0.000000 + 8 H 1.758708 1.092157 0.000000 + 9 H 1.703455 1.092575 1.823140 0.000000 + 10 O 2.005575 1.359606 2.059449 2.054298 0.000000 + 11 H 2.028566 1.913404 2.652566 2.670152 0.974774 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8289368 4.9096156 3.8636209 + Leave Link 202 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.3318342309 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038080830 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.3280261480 Hartrees. + Leave Link 301 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:15:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001817 -0.000381 -0.000198 + Rot= 1.000000 0.000044 0.000019 -0.000050 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397773314634 + Leave Link 401 at Thu Aug 8 19:15:55 2024, MaxMem= 939524096 cpu: 15.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.323248216270 + DIIS: error= 7.25D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.323248216270 IErMin= 1 ErrMin= 7.25D-04 + ErrMax= 7.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 7.25D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=9.28D-05 MaxDP=3.80D-03 OVMax= 6.61D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 9.28D-05 CP: 1.00D+00 + E= -210.323523498609 Delta-E= -0.000275282339 Rises=F Damp=F + DIIS: error= 2.41D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.323523498609 IErMin= 2 ErrMin= 2.41D-04 + ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 3.03D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 + Coeff-Com: -0.698D-02 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.696D-02 0.101D+01 + Gap= 0.366 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=7.98D-04 DE=-2.75D-04 OVMax= 2.08D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 2.06D-05 CP: 9.99D-01 1.13D+00 + E= -210.323544645111 Delta-E= -0.000021146502 Rises=F Damp=F + DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.323544645111 IErMin= 3 ErrMin= 1.28D-04 + ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 1.44D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 + Coeff-Com: -0.295D-01 0.370D+00 0.660D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.294D-01 0.369D+00 0.660D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=9.07D-06 MaxDP=6.64D-04 DE=-2.11D-05 OVMax= 1.20D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 8.48D-06 CP: 9.99D-01 1.17D+00 1.00D+00 + E= -210.323550805648 Delta-E= -0.000006160537 Rises=F Damp=F + DIIS: error= 5.18D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.323550805648 IErMin= 4 ErrMin= 5.18D-05 + ErrMax= 5.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 5.94D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.924D-02-0.519D-01 0.280D+00 0.781D+00 + Coeff: -0.924D-02-0.519D-01 0.280D+00 0.781D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=4.79D-06 MaxDP=1.83D-04 DE=-6.16D-06 OVMax= 4.81D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.69D-06 CP: 9.99D-01 1.18D+00 1.18D+00 1.10D+00 + E= -210.323552476018 Delta-E= -0.000001670371 Rises=F Damp=F + DIIS: error= 1.59D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.323552476018 IErMin= 5 ErrMin= 1.59D-05 + ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-08 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.723D-01 0.570D-02 0.179D+00 0.886D+00 + Coeff: 0.157D-02-0.723D-01 0.570D-02 0.179D+00 0.886D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.31D-06 MaxDP=6.27D-05 DE=-1.67D-06 OVMax= 3.01D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.12D-06 CP: 9.99D-01 1.19D+00 1.25D+00 1.24D+00 1.21D+00 + E= -210.323552677585 Delta-E= -0.000000201567 Rises=F Damp=F + DIIS: error= 1.11D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.323552677585 IErMin= 6 ErrMin= 1.11D-05 + ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 8.96D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.218D-02-0.273D-01-0.320D-01-0.342D-01 0.428D+00 0.663D+00 + Coeff: 0.218D-02-0.273D-01-0.320D-01-0.342D-01 0.428D+00 0.663D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=8.28D-07 MaxDP=3.74D-05 DE=-2.02D-07 OVMax= 1.03D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.96D-07 CP: 9.99D-01 1.19D+00 1.28D+00 1.28D+00 1.40D+00 + CP: 1.03D+00 + E= -210.323552713907 Delta-E= -0.000000036323 Rises=F Damp=F + DIIS: error= 2.11D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.323552713907 IErMin= 7 ErrMin= 2.11D-06 + ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 2.90D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.498D-03-0.824D-03-0.841D-02-0.348D-01 0.425D-01 0.239D+00 + Coeff-Com: 0.762D+00 + Coeff: 0.498D-03-0.824D-03-0.841D-02-0.348D-01 0.425D-01 0.239D+00 + Coeff: 0.762D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.85D-07 MaxDP=9.76D-06 DE=-3.63D-08 OVMax= 4.46D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.46D-07 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.45D+00 + CP: 1.16D+00 1.07D+00 + E= -210.323552717988 Delta-E= -0.000000004081 Rises=F Damp=F + DIIS: error= 9.53D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.323552717988 IErMin= 8 ErrMin= 9.53D-07 + ErrMax= 9.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.644D-02 0.352D-02-0.114D-01-0.816D-01-0.486D-01 + Coeff-Com: 0.310D+00 0.822D+00 + Coeff: -0.314D-03 0.644D-02 0.352D-02-0.114D-01-0.816D-01-0.486D-01 + Coeff: 0.310D+00 0.822D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=1.73D-07 MaxDP=7.55D-06 DE=-4.08D-09 OVMax= 2.44D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 6.81D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.49D+00 + CP: 1.23D+00 1.26D+00 1.20D+00 + E= -210.323552719086 Delta-E= -0.000000001098 Rises=F Damp=F + DIIS: error= 3.39D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.323552719086 IErMin= 9 ErrMin= 3.39D-07 + ErrMax= 3.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 5.38D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.622D-04 0.398D-03 0.137D-02 0.370D-02-0.779D-02-0.302D-01 + Coeff-Com: -0.461D-01 0.112D-01 0.107D+01 + Coeff: -0.622D-04 0.398D-03 0.137D-02 0.370D-02-0.779D-02-0.302D-01 + Coeff: -0.461D-01 0.112D-01 0.107D+01 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=5.30D-08 MaxDP=2.43D-06 DE=-1.10D-09 OVMax= 9.56D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.64D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.50D+00 + CP: 1.24D+00 1.31D+00 1.38D+00 1.35D+00 + E= -210.323552719218 Delta-E= -0.000000000132 Rises=F Damp=F + DIIS: error= 1.24D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.323552719218 IErMin=10 ErrMin= 1.24D-07 + ErrMax= 1.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 2.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-04-0.983D-03-0.199D-03 0.281D-02 0.110D-01-0.215D-03 + Coeff-Com: -0.636D-01-0.150D+00 0.301D+00 0.900D+00 + Coeff: 0.309D-04-0.983D-03-0.199D-03 0.281D-02 0.110D-01-0.215D-03 + Coeff: -0.636D-01-0.150D+00 0.301D+00 0.900D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=2.28D-08 MaxDP=8.32D-07 DE=-1.32D-10 OVMax= 3.67D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.19D+00 1.28D+00 1.29D+00 1.50D+00 + CP: 1.24D+00 1.32D+00 1.45D+00 1.54D+00 1.30D+00 + E= -210.323552719241 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 4.14D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.323552719241 IErMin=11 ErrMin= 4.14D-08 + ErrMax= 4.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-13 BMatP= 6.39D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-04-0.160D-03-0.141D-03-0.459D-04 0.178D-02 0.420D-02 + Coeff-Com: -0.242D-02-0.186D-01-0.770D-01 0.111D+00 0.981D+00 + Coeff: 0.106D-04-0.160D-03-0.141D-03-0.459D-04 0.178D-02 0.420D-02 + Coeff: -0.242D-02-0.186D-01-0.770D-01 0.111D+00 0.981D+00 + Gap= 0.367 Goal= None Shift= 0.000 + RMSDP=7.07D-09 MaxDP=2.18D-07 DE=-2.34D-11 OVMax= 8.82D-07 + + SCF Done: E(RwB97XD) = -210.323552719 A.U. after 11 cycles + NFock= 11 Conv=0.71D-08 -V/T= 2.0032 + KE= 2.096593703075D+02 PE=-7.526606672675D+02 EE= 2.023497180928D+02 + Leave Link 502 at Thu Aug 8 19:16:50 2024, MaxMem= 939524096 cpu: 533.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20837650D+02 + + Leave Link 801 at Thu Aug 8 19:16:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:16:51 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:16:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:17:46 2024, MaxMem= 939524096 cpu: 547.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.38D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.21D-02 5.08D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 6.86D-04 3.93D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.60D-06 4.67D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.22D-08 4.16D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.80D-10 2.90D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.69D-12 2.41D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.80D-14 2.66D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.84D-16 3.02D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 2094.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:21:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 1454.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.63790921D-01 9.16362957D-02-4.15509229D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035729126 0.034485677 0.001769345 + 2 1 -0.006669498 -0.001278037 -0.000596938 + 3 1 -0.006546683 -0.002088842 -0.001100433 + 4 7 0.035211363 -0.026776590 0.001922155 + 5 1 -0.002508314 -0.002896619 -0.000807153 + 6 1 -0.011645172 0.006352409 0.000185973 + 7 6 -0.005830272 0.019745977 0.003923486 + 8 1 -0.006389258 -0.003094078 0.000648977 + 9 1 -0.008365980 -0.003734777 -0.002524906 + 10 8 -0.017905047 -0.017587564 -0.002448066 + 11 1 -0.005080265 -0.003127557 -0.000972441 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035729126 RMS 0.013448648 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.217107D+00 + 2 -0.164691D+00 0.717145D+00 + 3 -0.544295D-01 -0.254388D-01 0.642521D+00 + 4 -0.421956D-01 0.284004D-01 -0.294846D-01 0.356409D-01 + 5 0.200530D-01 -0.988386D-01 0.959378D-01 -0.241893D-01 0.122582D+00 + 6 -0.221902D-01 0.104001D+00 -0.275872D+00 0.280256D-01 -0.117658D+00 + 7 -0.698134D-01 0.482502D-01 0.774336D-01 0.569856D-02 -0.711327D-03 + 8 0.417220D-01 -0.993719D-01 -0.853374D-01 -0.375039D-02 0.796786D-02 + 9 0.704894D-01 -0.906747D-01 -0.249651D+00 0.907050D-02 -0.116796D-01 + 10 -0.839672D-01 0.490894D-01 0.113509D-01 -0.298614D-02 0.230688D-02 + 11 0.958459D-01 -0.483413D+00 -0.286308D-01 -0.344872D-02 -0.266749D-01 + 12 0.556940D-02 0.294221D-01 -0.120761D+00 -0.449218D-02 0.317978D-01 + 13 0.208605D-02 0.656080D-02 -0.225860D-02 0.143379D-01 0.503359D-02 + 14 -0.680890D-03 -0.263987D-01 0.453613D-01 0.206267D-02 -0.502803D-02 + 15 0.220073D-02 -0.131776D-01 -0.252642D-02 0.106537D-02 0.195285D-02 + 16 0.103795D-01 0.457720D-01 0.399442D-04 -0.454256D-02 -0.145666D-02 + 17 0.763919D-02 0.764531D-03 -0.226814D-02 -0.118605D-02 -0.530550D-03 + 18 0.509304D-03 0.855499D-04 0.635615D-03 -0.316763D-03 0.227170D-03 + 19 -0.174535D-01 -0.161601D-01 -0.426180D-03 0.925929D-03 0.438426D-04 + 20 -0.184969D-01 -0.381855D-01 -0.200304D-02 0.675373D-02 0.122982D-02 + 21 -0.299081D-02 -0.949194D-02 0.218875D-02 0.531725D-03 0.485164D-03 + 22 0.249250D-02 0.473009D-02 -0.562692D-03 -0.142379D-02 -0.328132D-03 + 23 0.142330D-03 0.134194D-02 0.340472D-03 -0.374740D-03 -0.566123D-04 + 24 -0.372657D-04 -0.411822D-03 -0.919420D-04 0.173973D-03 -0.116919D-03 + 25 0.252862D-02 0.547429D-02 0.108289D-02 -0.766337D-03 -0.102831D-03 + 26 0.144271D-04 0.166751D-02 -0.266069D-03 -0.185416D-03 -0.813865D-04 + 27 0.503768D-03 0.216995D-02 0.877914D-04 -0.279282D-03 -0.730246D-04 + 28 -0.460895D-01 -0.434755D-01 -0.432938D-02 0.548085D-02 0.152454D-02 + 29 0.304358D-01 0.258031D-01 0.286100D-02 -0.609416D-02 -0.865159D-03 + 30 0.251139D-02 0.366969D-02 -0.365160D-02 -0.122589D-02 -0.556530D-03 + 31 0.249255D-01 0.360496D-01 0.158360D-02 -0.101697D-01 -0.217365D-02 + 32 -0.119839D-01 -0.514768D-03 -0.556349D-03 0.201202D-02 0.295749D-03 + 33 -0.213622D-02 -0.153580D-03 0.712085D-02 -0.306842D-02 -0.317242D-03 + 6 7 8 9 10 + 6 0.280468D+00 + 7 -0.398074D-02 0.568831D-01 + 8 0.105395D-01 -0.505903D-01 0.115975D+00 + 9 -0.147673D-01 -0.797586D-01 0.105277D+00 0.253766D+00 + 10 -0.199002D-02 0.208045D-01 0.182236D-01 0.508203D-02 0.152900D+00 + 11 0.445960D-02 0.213525D-02 -0.267814D-01 -0.342049D-02 -0.429049D-01 + 12 0.100042D-01 0.345415D-02 -0.299869D-01 0.746178D-02 -0.430563D-01 + 13 -0.268305D-03 -0.105202D-01 -0.235518D-02 -0.283896D-02 -0.426162D-01 + 14 -0.175047D-02 -0.174408D-02 0.202249D-02 -0.178323D-03 -0.885351D-02 + 15 0.201262D-02 -0.110520D-02 -0.107749D-02 0.370974D-02 0.353168D-01 + 16 0.738504D-03 -0.184186D-02 -0.331904D-02 -0.212022D-02 0.959490D-02 + 17 0.119965D-03 0.840097D-03 -0.821523D-03 0.179409D-03 0.377510D-02 + 18 -0.113737D-03 0.432627D-03 -0.642696D-03 -0.137943D-03 0.197583D-02 + 19 -0.955087D-04 0.166709D-02 0.836736D-03 0.371006D-03 -0.533228D-01 + 20 0.357259D-03 0.232392D-02 0.165624D-02 0.808045D-03 -0.378401D-01 + 21 -0.361966D-03 0.156930D-02 0.664078D-03 0.506578D-03 -0.152317D-01 + 22 0.135495D-03 0.329977D-03 0.562860D-04 -0.409609D-04 0.184695D-02 + 23 -0.227736D-03 0.513504D-04 -0.390934D-04 0.558455D-04 0.852618D-03 + 24 -0.100342D-04 0.109058D-03 0.238980D-04 0.594492D-05 -0.932531D-03 + 25 0.153816D-03 -0.444946D-03 -0.369869D-03 -0.371165D-03 0.450569D-02 + 26 -0.392548D-04 -0.159569D-03 -0.136754D-03 0.101281D-03 0.164664D-02 + 27 0.309294D-04 -0.333441D-03 -0.320863D-04 -0.925801D-04 0.297553D-02 + 28 0.449595D-03 0.354625D-02 0.169593D-02 0.704686D-03 -0.212934D-01 + 29 -0.803660D-03 -0.164731D-02 -0.519513D-03 0.261198D-03 0.163320D-01 + 30 0.137765D-02 -0.322999D-03 0.336521D-03 0.114520D-02 0.361059D-02 + 31 -0.978249D-03 -0.630901D-02 -0.214983D-02 -0.587654D-03 0.145333D-01 + 32 0.100127D-02 0.125174D-02 0.481751D-04 -0.730070D-03 -0.262773D-02 + 33 -0.276749D-02 0.250228D-02 0.235166D-03 -0.194625D-02 0.898882D-03 + 11 12 13 14 15 + 11 0.642323D+00 + 12 -0.137208D+00 0.461435D+00 + 13 -0.178650D-01 0.346259D-01 0.404147D-01 + 14 -0.945085D-01 0.107477D+00 0.107297D-01 0.124054D+00 + 15 0.163537D+00 -0.358057D+00 -0.354334D-01 -0.150843D+00 0.354962D+00 + 16 -0.281700D-01 0.767400D-02 -0.387998D-02 -0.140013D-02 -0.158818D-02 + 17 -0.742337D-02 0.114205D-02 -0.235922D-02 0.983940D-03 0.459415D-03 + 18 0.132062D-02 -0.203313D-02 0.687818D-02 -0.108482D-02 -0.171927D-02 + 19 0.255356D-01 -0.255447D-03 0.152877D-02 0.325064D-03 0.164508D-02 + 20 0.275319D-01 0.200153D-02 -0.421897D-03 0.809887D-03 0.991874D-03 + 21 0.468631D-02 0.791590D-04 0.132703D-02 0.126779D-02 0.221633D-02 + 22 -0.404461D-02 -0.728325D-03 -0.405264D-03 0.210032D-03 0.231889D-03 + 23 -0.905074D-03 -0.169485D-03 0.149458D-04 0.171735D-03 0.171005D-03 + 24 0.202685D-03 0.585051D-03 -0.340502D-03 0.340061D-04 0.143309D-03 + 25 -0.368582D-02 -0.896675D-03 0.142209D-03 -0.207103D-03 -0.782353D-03 + 26 -0.755466D-03 -0.254068D-04 0.216274D-03 -0.833531D-04 -0.236529D-03 + 27 -0.149837D-02 0.350273D-03 -0.546738D-03 -0.977562D-04 -0.658170D-04 + 28 0.180954D-01 0.145401D-02 -0.846050D-03 0.658141D-03 -0.411712D-03 + 29 -0.283753D-01 -0.433249D-02 -0.287715D-04 -0.152986D-02 -0.205930D-02 + 30 -0.346159D-02 0.413874D-02 -0.937134D-03 -0.623974D-03 -0.442152D-03 + 31 -0.414931D-01 -0.334852D-02 -0.241924D-03 -0.109990D-02 -0.113902D-02 + 32 -0.101885D-02 -0.118426D-03 0.474721D-03 -0.493605D-03 0.281706D-03 + 33 0.137077D-04 -0.320357D-02 -0.207457D-03 0.437412D-03 -0.232886D-03 + 16 17 18 19 20 + 16 0.218477D+00 + 17 0.780181D-01 0.116408D+00 + 18 0.174454D-01 0.141691D-01 0.536416D-01 + 19 -0.183122D+00 -0.676729D-01 -0.263707D-01 0.531086D+00 + 20 -0.527047D-01 -0.787421D-01 -0.116819D-01 -0.652238D-01 0.543726D+00 + 21 -0.173129D-01 -0.828609D-02 -0.495785D-01 -0.187401D-02 -0.771487D-02 + 22 -0.122218D-01 0.973998D-02 -0.237800D-01 -0.858137D-01 0.446726D-01 + 23 -0.375818D-02 0.614770D-02 -0.100520D-01 0.372184D-01 -0.806233D-01 + 24 -0.172540D-04 0.109933D-02 -0.369332D-02 -0.841631D-01 0.792482D-01 + 25 -0.202830D-01 0.272097D-02 0.256929D-01 -0.102333D+00 0.330104D-01 + 26 -0.678177D-02 0.336114D-02 0.101728D-01 0.234973D-01 -0.526547D-01 + 27 -0.225197D-02 0.489246D-03 0.136417D-02 0.105907D+00 -0.389718D-01 + 28 0.206419D-01 -0.261282D-01 -0.199571D-02 -0.101047D+00 0.381409D-01 + 29 -0.318519D-01 -0.408810D-01 -0.257606D-02 0.209940D-01 -0.302478D+00 + 30 -0.258580D-02 -0.671157D-02 -0.821303D-03 0.906266D-03 -0.221600D-01 + 31 -0.332018D-01 -0.538715D-02 -0.470975D-03 0.788443D-02 0.497858D-01 + 32 0.565235D-02 0.732946D-03 0.622789D-04 0.406059D-01 -0.222701D-01 + 33 -0.215200D-04 -0.392736D-03 0.245577D-02 0.435582D-02 -0.875222D-03 + 21 22 23 24 25 + 21 0.585177D+00 + 22 -0.836272D-01 0.901372D-01 + 23 0.756467D-01 -0.512145D-01 0.106194D+00 + 24 -0.234201D+00 0.947416D-01 -0.896107D-01 0.241137D+00 + 25 0.107784D+00 0.730536D-02 -0.347223D-02 -0.135002D-01 0.112383D+00 + 26 -0.352259D-01 -0.717074D-02 0.368641D-02 0.755529D-02 -0.358457D-01 + 27 -0.238683D+00 0.147564D-01 -0.299691D-02 -0.179297D-01 -0.119756D+00 + 28 0.672735D-03 0.240571D-02 0.235196D-01 0.182532D-02 0.252939D-02 + 29 -0.203186D-01 0.177037D-02 -0.320163D-01 0.280786D-02 0.107243D-02 + 30 -0.636084D-01 0.343999D-04 0.234674D-01 0.148155D-01 -0.887525D-03 + 31 0.915156D-02 -0.465304D-02 -0.297962D-02 0.214091D-02 -0.556760D-02 + 32 -0.171255D-02 0.157868D-02 -0.390166D-02 -0.831842D-03 0.140545D-02 + 33 -0.373555D-02 -0.116058D-02 0.337538D-02 -0.761555D-03 0.148004D-02 + 26 27 28 29 30 + 26 0.735304D-01 + 27 0.513155D-01 0.248774D+00 + 28 0.271735D-01 0.284392D-02 0.538227D+00 + 29 -0.248754D-01 -0.108552D-01 -0.860650D-01 0.451533D+00 + 30 -0.290838D-01 0.765549D-02 0.189428D-03 0.395259D-01 0.342459D-01 + 31 -0.240488D-02 -0.381900D-02 -0.403554D+00 0.550826D-01 -0.129272D-02 + 32 -0.365836D-02 0.550381D-03 0.448607D-01 -0.457951D-01 -0.440204D-02 + 33 -0.426791D-02 -0.149200D-02 -0.140289D-02 -0.451062D-02 0.514493D-02 + 31 32 33 + 31 0.416354D+00 + 32 -0.832299D-01 0.765755D-01 + 33 -0.123993D-02 0.645564D-02 -0.582239D-03 + Leave Link 716 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 12 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000038489 + Cycle 3 NS= 96 Truncation Error = 0.000000110 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000001015 at pt 33 + Maximum DWI gradient std dev = 0.002510126 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.323553 + Old End Point Energy = -210.323553 + Corrected End Point Energy = -210.323552 + Predictor End-Start Dist. = 0.077076 + Old End-Start Dist. = 0.077076 + New End-Start Dist. = 0.077019 + New End-Old End Dist. = 0.000258 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 12 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.392328 -0.495742 0.036428 + 2 1 1.534048 -1.007810 0.986296 + 3 1 1.748442 -1.003642 -0.859997 + 4 7 1.191218 0.789491 0.073078 + 5 1 1.288664 1.214797 -0.848619 + 6 1 -0.331409 1.024030 0.193040 + 7 6 -1.321461 0.543876 0.039130 + 8 1 -1.747950 1.014452 -0.849379 + 9 1 -1.838251 0.820470 0.961145 + 10 8 -1.126578 -0.795614 -0.088558 + 11 1 -0.168934 -0.977904 -0.092031 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07702 + NET REACTION COORDINATE UP TO THIS POINT = 0.91254 + # OF POINTS ALONG THE PATH = 12 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 13 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.396561 -0.491896 0.036646 + 2 1 0 1.525032 -1.009553 0.985480 + 3 1 0 1.739420 -1.006526 -0.861508 + 4 7 0 1.194808 0.786964 0.073254 + 5 1 0 1.285369 1.210927 -0.849714 + 6 1 0 -0.345976 1.033252 0.193624 + 7 6 0 -1.322403 0.546113 0.039572 + 8 1 0 -1.756851 1.010153 -0.848544 + 9 1 0 -1.849969 0.815241 0.957640 + 10 8 0 -1.128219 -0.797136 -0.088774 + 11 1 0 -0.175446 -0.982273 -0.093396 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088466 0.000000 + 3 H 1.090448 1.859391 0.000000 + 4 N 1.295194 2.041734 2.094514 0.000000 + 5 H 1.922916 2.890658 2.263493 1.019713 0.000000 + 6 H 2.321024 2.881103 3.102076 1.564980 1.944584 + 7 C 2.910367 3.379752 3.549281 2.528931 2.834304 + 8 H 3.603293 4.267741 4.036221 3.100293 3.048838 + 9 H 3.618949 3.836832 4.417222 3.170742 3.640527 + 10 O 2.546255 2.870345 2.977300 2.816394 3.230596 + 11 H 1.651843 2.014036 2.063322 2.244007 2.741555 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.102018 0.000000 + 8 H 1.754200 1.092167 0.000000 + 9 H 1.700954 1.092523 1.819056 0.000000 + 10 O 2.010465 1.363268 2.058816 2.053209 0.000000 + 11 H 2.042989 1.915504 2.653461 2.672034 0.970605 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8399494 4.8920920 3.8533548 + Leave Link 202 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.2792222617 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038124183 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.2754098434 Hartrees. + Leave Link 301 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:23:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001733 -0.000362 -0.000187 + Rot= 1.000000 0.000038 0.000019 -0.000047 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.399008644264 + Leave Link 401 at Thu Aug 8 19:23:47 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.325511306945 + DIIS: error= 6.30D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.325511306945 IErMin= 1 ErrMin= 6.30D-04 + ErrMax= 6.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-04 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=8.28D-05 MaxDP=3.44D-03 OVMax= 5.05D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 8.27D-05 CP: 1.00D+00 + E= -210.325727271928 Delta-E= -0.000215964982 Rises=F Damp=F + DIIS: error= 1.80D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.325727271928 IErMin= 2 ErrMin= 1.80D-04 + ErrMax= 1.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.58D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.80D-03 + Coeff-Com: -0.147D-01 0.101D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.147D-01 0.101D+01 + Gap= 0.369 Goal= None Shift= 0.000 + RMSDP=2.11D-05 MaxDP=6.93D-04 DE=-2.16D-04 OVMax= 2.02D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.74D-05 CP: 9.99D-01 1.14D+00 + E= -210.325742473978 Delta-E= -0.000015202050 Rises=F Damp=F + DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.325742473978 IErMin= 3 ErrMin= 1.33D-04 + ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-06 BMatP= 1.02D-05 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 + Coeff-Com: -0.290D-01 0.386D+00 0.643D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.290D-01 0.385D+00 0.644D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=7.59D-06 MaxDP=4.63D-04 DE=-1.52D-05 OVMax= 1.12D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 7.07D-06 CP: 9.99D-01 1.17D+00 9.89D-01 + E= -210.325747025679 Delta-E= -0.000004551701 Rises=F Damp=F + DIIS: error= 4.53D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.325747025679 IErMin= 4 ErrMin= 4.53D-05 + ErrMax= 4.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 4.64D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.861D-02-0.458D-01 0.298D+00 0.756D+00 + Coeff: -0.861D-02-0.458D-01 0.298D+00 0.756D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=4.11D-06 MaxDP=1.60D-04 DE=-4.55D-06 OVMax= 4.82D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 2.33D-06 CP: 9.99D-01 1.19D+00 1.17D+00 1.05D+00 + E= -210.325748360769 Delta-E= -0.000001335090 Rises=F Damp=F + DIIS: error= 1.42D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.325748360769 IErMin= 5 ErrMin= 1.42D-05 + ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 1.10D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.141D-02-0.733D-01 0.207D-01 0.188D+00 0.863D+00 + Coeff: 0.141D-02-0.733D-01 0.207D-01 0.188D+00 0.863D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.89D-06 MaxDP=5.12D-05 DE=-1.34D-06 OVMax= 2.14D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 9.76D-07 CP: 9.99D-01 1.19D+00 1.24D+00 1.18D+00 1.18D+00 + E= -210.325748505484 Delta-E= -0.000000144716 Rises=F Damp=F + DIIS: error= 1.01D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.325748505484 IErMin= 6 ErrMin= 1.01D-05 + ErrMax= 1.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-08 BMatP= 7.25D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.205D-02-0.286D-01-0.294D-01-0.327D-01 0.430D+00 0.658D+00 + Coeff: 0.205D-02-0.286D-01-0.294D-01-0.327D-01 0.430D+00 0.658D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=7.01D-07 MaxDP=4.14D-05 DE=-1.45D-07 OVMax= 7.78D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 3.30D-07 CP: 9.99D-01 1.20D+00 1.26D+00 1.21D+00 1.36D+00 + CP: 1.02D+00 + E= -210.325748533608 Delta-E= -0.000000028123 Rises=F Damp=F + DIIS: error= 1.53D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.325748533608 IErMin= 7 ErrMin= 1.53D-06 + ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.43D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.310D-03 0.997D-03-0.699D-02-0.327D-01 0.132D-01 0.177D+00 + Coeff-Com: 0.848D+00 + Coeff: 0.310D-03 0.997D-03-0.699D-02-0.327D-01 0.132D-01 0.177D+00 + Coeff: 0.848D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=2.54D-07 MaxDP=8.90D-06 DE=-2.81D-08 OVMax= 3.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.19D-07 CP: 9.99D-01 1.20D+00 1.27D+00 1.22D+00 1.43D+00 + CP: 1.15D+00 1.14D+00 + E= -210.325748536170 Delta-E= -0.000000002562 Rises=F Damp=F + DIIS: error= 6.20D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.325748536170 IErMin= 8 ErrMin= 6.20D-07 + ErrMax= 6.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.35D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.276D-03 0.590D-02 0.275D-02-0.889D-02-0.731D-01-0.528D-01 + Coeff-Com: 0.299D+00 0.827D+00 + Coeff: -0.276D-03 0.590D-02 0.275D-02-0.889D-02-0.731D-01-0.528D-01 + Coeff: 0.299D+00 0.827D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=5.46D-06 DE=-2.56D-09 OVMax= 1.62D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 4.90D-08 CP: 9.99D-01 1.20D+00 1.27D+00 1.22D+00 1.45D+00 + CP: 1.21D+00 1.30D+00 1.20D+00 + E= -210.325748536716 Delta-E= -0.000000000547 Rises=F Damp=F + DIIS: error= 2.31D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.325748536716 IErMin= 9 ErrMin= 2.31D-07 + ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 2.50D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.541D-05-0.534D-03 0.807D-03 0.395D-02 0.552D-02-0.164D-01 + Coeff-Com: -0.886D-01-0.852D-01 0.118D+01 + Coeff: -0.541D-05-0.534D-03 0.807D-03 0.395D-02 0.552D-02-0.164D-01 + Coeff: -0.886D-01-0.852D-01 0.118D+01 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=4.14D-08 MaxDP=1.65D-06 DE=-5.47D-10 OVMax= 7.04D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 2.04D-08 CP: 9.99D-01 1.20D+00 1.27D+00 1.23D+00 1.46D+00 + CP: 1.22D+00 1.35D+00 1.38D+00 1.42D+00 + E= -210.325748536788 Delta-E= -0.000000000072 Rises=F Damp=F + DIIS: error= 9.62D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.325748536788 IErMin=10 ErrMin= 9.62D-08 + ErrMax= 9.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.938D-03-0.123D-03 0.224D-02 0.108D-01 0.164D-02 + Coeff-Com: -0.687D-01-0.149D+00 0.395D+00 0.810D+00 + Coeff: 0.300D-04-0.938D-03-0.123D-03 0.224D-02 0.108D-01 0.164D-02 + Coeff: -0.687D-01-0.149D+00 0.395D+00 0.810D+00 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=1.42D-08 MaxDP=4.92D-07 DE=-7.20D-11 OVMax= 2.16D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 7.10D-09 CP: 9.99D-01 1.20D+00 1.27D+00 1.23D+00 1.46D+00 + CP: 1.22D+00 1.36D+00 1.43D+00 1.57D+00 1.25D+00 + E= -210.325748536802 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 3.45D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.325748536802 IErMin=11 ErrMin= 3.45D-08 + ErrMax= 3.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 3.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.693D-05-0.824D-04-0.131D-03-0.159D-03 0.819D-03 0.355D-02 + Coeff-Com: 0.253D-02-0.129D-01-0.105D+00 0.110D+00 0.100D+01 + Coeff: 0.693D-05-0.824D-04-0.131D-03-0.159D-03 0.819D-03 0.355D-02 + Coeff: 0.253D-02-0.129D-01-0.105D+00 0.110D+00 0.100D+01 + Gap= 0.370 Goal= None Shift= 0.000 + RMSDP=5.79D-09 MaxDP=1.92D-07 DE=-1.32D-11 OVMax= 7.50D-07 + + SCF Done: E(RwB97XD) = -210.325748537 A.U. after 11 cycles + NFock= 11 Conv=0.58D-08 -V/T= 2.0031 + KE= 2.096807802276D+02 PE=-7.525778908826D+02 EE= 2.022959522747D+02 + Leave Link 502 at Thu Aug 8 19:24:42 2024, MaxMem= 939524096 cpu: 529.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.20260867D+02 + + Leave Link 801 at Thu Aug 8 19:24:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:24:43 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:24:43 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:25:34 2024, MaxMem= 939524096 cpu: 511.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.46D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.26D-02 5.10D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.17D-04 3.80D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 7.93D-06 4.43D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.44D-08 3.97D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 4.97D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.81D-12 2.22D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.88D-14 2.66D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-16 3.12D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:29:09 2024, MaxMem= 939524096 cpu: 2123.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:29:10 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:29:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 1457.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.70076116D-01 8.20918189D-02-4.17875079D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.035216161 0.029826878 0.001871845 + 2 1 -0.006014360 -0.001149069 -0.000591111 + 3 1 -0.006163714 -0.001940212 -0.000985934 + 4 7 0.034953555 -0.022561741 0.001505699 + 5 1 -0.002138581 -0.002561486 -0.000713285 + 6 1 -0.008884812 0.006656406 0.000632999 + 7 6 -0.009974104 0.017704682 0.003479401 + 8 1 -0.006110402 -0.002966210 0.000549357 + 9 1 -0.008083037 -0.003628690 -0.002440235 + 10 8 -0.018808005 -0.016325815 -0.002356951 + 11 1 -0.003992701 -0.003054743 -0.000951786 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.035216161 RMS 0.012661303 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.213664D+00 + 2 -0.162733D+00 0.741867D+00 + 3 -0.541239D-01 -0.250992D-01 0.641106D+00 + 4 -0.421211D-01 0.261229D-01 -0.261919D-01 0.348587D-01 + 5 0.185286D-01 -0.100312D+00 0.966785D-01 -0.227353D-01 0.124098D+00 + 6 -0.194902D-01 0.104585D+00 -0.275307D+00 0.250241D-01 -0.118545D+00 + 7 -0.683251D-01 0.461778D-01 0.741169D-01 0.585694D-02 -0.527272D-03 + 8 0.402064D-01 -0.100886D+00 -0.862133D-01 -0.355112D-02 0.808011D-02 + 9 0.676922D-01 -0.914693D-01 -0.249662D+00 0.872449D-02 -0.118219D-01 + 10 -0.819599D-01 0.546564D-01 0.113767D-01 -0.341322D-02 0.210730D-02 + 11 0.976798D-01 -0.505696D+00 -0.293928D-01 -0.289129D-02 -0.268878D-01 + 12 0.530623D-02 0.291322D-01 -0.120013D+00 -0.459087D-02 0.319990D-01 + 13 0.223233D-02 0.661351D-02 -0.255316D-02 0.146804D-01 0.494827D-02 + 14 -0.543702D-03 -0.269517D-01 0.457598D-01 0.223600D-02 -0.498631D-02 + 15 0.231196D-02 -0.132814D-01 -0.281476D-02 0.103656D-02 0.197994D-02 + 16 0.895225D-02 0.420864D-01 -0.503198D-04 -0.401089D-02 -0.134531D-02 + 17 0.703233D-02 0.990840D-03 -0.209145D-02 -0.116822D-02 -0.497646D-03 + 18 0.455413D-03 0.161478D-03 0.568039D-03 -0.306064D-03 0.223643D-03 + 19 -0.162228D-01 -0.145512D-01 -0.300002D-03 0.714127D-03 0.265890D-04 + 20 -0.167427D-01 -0.354604D-01 -0.187084D-02 0.624872D-02 0.107892D-02 + 21 -0.269485D-02 -0.895219D-02 0.208377D-02 0.436154D-03 0.444362D-03 + 22 0.227997D-02 0.438379D-02 -0.494866D-03 -0.133672D-02 -0.306668D-03 + 23 0.100353D-03 0.120438D-02 0.350897D-03 -0.345147D-03 -0.448301D-04 + 24 -0.261908D-04 -0.399946D-03 -0.878705D-04 0.166239D-03 -0.115174D-03 + 25 0.228580D-02 0.505036D-02 0.100156D-02 -0.709980D-03 -0.858322D-04 + 26 -0.348397D-04 0.150057D-02 -0.282515D-03 -0.163953D-03 -0.699503D-04 + 27 0.453564D-03 0.208071D-02 0.788649D-04 -0.262852D-03 -0.693512D-04 + 28 -0.433045D-01 -0.411214D-01 -0.414143D-02 0.510897D-02 0.136598D-02 + 29 0.280648D-01 0.235105D-01 0.269810D-02 -0.564794D-02 -0.717639D-03 + 30 0.235385D-02 0.347397D-02 -0.362657D-02 -0.119736D-02 -0.563311D-03 + 31 0.225192D-01 0.333144D-01 0.136052D-02 -0.962722D-02 -0.197630D-02 + 32 -0.115583D-01 0.232819D-03 -0.537233D-03 0.189544D-02 0.259325D-03 + 33 -0.223805D-02 -0.231795D-03 0.767545D-02 -0.283854D-02 -0.210948D-03 + 6 7 8 9 10 + 6 0.279821D+00 + 7 -0.363486D-02 0.545258D-01 + 8 0.106748D-01 -0.491382D-01 0.117484D+00 + 9 -0.148254D-01 -0.768036D-01 0.106368D+00 0.253730D+00 + 10 -0.210438D-02 0.214172D-01 0.178160D-01 0.500687D-02 0.151220D+00 + 11 0.461438D-02 0.288947D-02 -0.268965D-01 -0.352530D-02 -0.497027D-01 + 12 0.100794D-01 0.369242D-02 -0.302456D-01 0.753432D-02 -0.406961D-01 + 13 -0.778467D-04 -0.107843D-01 -0.237208D-02 -0.277985D-02 -0.423575D-01 + 14 -0.172303D-02 -0.184938D-02 0.202384D-02 -0.151655D-03 -0.813007D-02 + 15 0.206296D-02 -0.109584D-02 -0.109693D-02 0.379867D-02 0.325878D-01 + 16 0.681014D-03 -0.150444D-02 -0.307117D-02 -0.194962D-02 0.680872D-02 + 17 0.976486D-04 0.854469D-03 -0.733087D-03 0.176314D-03 0.346421D-02 + 18 -0.100772D-03 0.418498D-03 -0.598102D-03 -0.133132D-03 0.192884D-02 + 19 -0.934247D-04 0.152737D-02 0.773715D-03 0.310880D-03 -0.501699D-01 + 20 0.431134D-03 0.197769D-02 0.145768D-02 0.664688D-03 -0.346436D-01 + 21 -0.343263D-03 0.147539D-02 0.636268D-03 0.470885D-03 -0.142138D-01 + 22 0.120141D-03 0.353269D-03 0.737262D-04 -0.344309D-04 0.150852D-02 + 23 -0.231424D-03 0.662580D-04 -0.262523D-04 0.621197D-04 0.712239D-03 + 24 -0.969036D-05 0.106830D-03 0.253013D-04 0.279488D-05 -0.951814D-03 + 25 0.143628D-03 -0.368098D-03 -0.332502D-03 -0.340626D-03 0.393426D-02 + 26 -0.423251D-04 -0.125043D-03 -0.117313D-03 0.112592D-03 0.142049D-02 + 27 0.265557D-04 -0.308818D-03 -0.282824D-04 -0.839539D-04 0.285595D-02 + 28 0.540078D-03 0.331958D-02 0.153934D-02 0.567419D-03 -0.199681D-01 + 29 -0.869896D-03 -0.145009D-02 -0.383937D-03 0.350735D-03 0.144578D-01 + 30 0.136547D-02 -0.292015D-03 0.358561D-03 0.115670D-02 0.331538D-02 + 31 -0.110830D-02 -0.601828D-02 -0.194419D-02 -0.393684D-03 0.129796D-01 + 32 0.100806D-02 0.112431D-02 -0.283311D-05 -0.766142D-03 -0.215806D-02 + 33 -0.276933D-02 0.232517D-02 0.119436D-03 -0.198893D-02 0.894547D-03 + 11 12 13 14 15 + 11 0.663293D+00 + 12 -0.136182D+00 0.460580D+00 + 13 -0.169937D-01 0.327629D-01 0.397764D-01 + 14 -0.940630D-01 0.106921D+00 0.967444D-02 0.124084D+00 + 15 0.163475D+00 -0.358706D+00 -0.330710D-01 -0.150749D+00 0.355761D+00 + 16 -0.256712D-01 0.726132D-02 -0.375423D-02 -0.126601D-02 -0.129123D-02 + 17 -0.668207D-02 0.899414D-03 -0.212919D-02 0.972841D-03 0.461701D-03 + 18 0.107529D-02 -0.143274D-02 0.645478D-02 -0.104688D-02 -0.167867D-02 + 19 0.237244D-01 -0.304805D-03 0.140748D-02 0.262028D-03 0.148352D-02 + 20 0.256369D-01 0.182945D-02 -0.419133D-03 0.795611D-03 0.929446D-03 + 21 0.438281D-02 0.288045D-03 0.122867D-02 0.121926D-02 0.214107D-02 + 22 -0.376913D-02 -0.672737D-03 -0.408143D-03 0.205279D-03 0.231930D-03 + 23 -0.819709D-03 -0.137976D-03 0.171728D-05 0.165138D-03 0.166057D-03 + 24 0.212054D-03 0.540528D-03 -0.323759D-03 0.363236D-04 0.140908D-03 + 25 -0.335878D-02 -0.915646D-03 0.179284D-03 -0.193326D-03 -0.753779D-03 + 26 -0.647171D-03 -0.467749D-04 0.231199D-03 -0.817195D-04 -0.238839D-03 + 27 -0.144343D-02 0.307424D-03 -0.527498D-03 -0.968038D-04 -0.622031D-04 + 28 0.169564D-01 0.132077D-02 -0.811217D-03 0.634163D-03 -0.408933D-03 + 29 -0.262679D-01 -0.407993D-02 0.100903D-04 -0.146937D-02 -0.193967D-02 + 30 -0.331359D-02 0.401552D-02 -0.882430D-03 -0.620641D-03 -0.414746D-03 + 31 -0.388632D-01 -0.316347D-02 -0.160472D-03 -0.102942D-02 -0.103096D-02 + 32 -0.969532D-03 -0.895139D-04 0.434866D-03 -0.489745D-03 0.294245D-03 + 33 0.975941D-04 -0.319266D-02 -0.230731D-03 0.451453D-03 -0.228061D-03 + 16 17 18 19 20 + 16 0.233604D+00 + 17 0.867117D-01 0.119357D+00 + 18 0.201455D-01 0.156220D-01 0.529498D-01 + 19 -0.198205D+00 -0.757944D-01 -0.285455D-01 0.549260D+00 + 20 -0.639806D-01 -0.839781D-01 -0.130757D-01 -0.529588D-01 0.541937D+00 + 21 -0.203497D-01 -0.980591D-02 -0.495729D-01 0.722788D-03 -0.657600D-02 + 22 -0.118448D-01 0.992832D-02 -0.241809D-01 -0.882372D-01 0.438672D-01 + 23 -0.381254D-02 0.639746D-02 -0.104170D-01 0.368751D-01 -0.795463D-01 + 24 -0.253342D-04 0.109937D-02 -0.367764D-02 -0.856169D-01 0.779348D-01 + 25 -0.197828D-01 0.279928D-02 0.260624D-01 -0.105654D+00 0.316743D-01 + 26 -0.684642D-02 0.349221D-02 0.105645D-01 0.226070D-01 -0.521512D-01 + 27 -0.231244D-02 0.556885D-03 0.160881D-02 0.107436D+00 -0.375502D-01 + 28 0.198419D-01 -0.262692D-01 -0.191861D-02 -0.100940D+00 0.391291D-01 + 29 -0.279369D-01 -0.404054D-01 -0.257612D-02 0.179498D-01 -0.298087D+00 + 30 -0.213691D-02 -0.669050D-02 -0.919413D-03 0.524141D-03 -0.218165D-01 + 31 -0.301054D-01 -0.542927D-02 -0.514254D-03 0.651991D-02 0.458480D-01 + 32 0.513215D-02 0.108634D-02 0.669028D-04 0.410858D-01 -0.216835D-01 + 33 0.277568D-04 -0.325423D-03 0.238858D-02 0.438383D-02 -0.900329D-03 + 21 22 23 24 25 + 21 0.581987D+00 + 22 -0.848934D-01 0.922289D-01 + 23 0.743186D-01 -0.509880D-01 0.104960D+00 + 24 -0.233490D+00 0.962337D-01 -0.881022D-01 0.240827D+00 + 25 0.108868D+00 0.759288D-02 -0.338908D-02 -0.135867D-01 0.115462D+00 + 26 -0.337429D-01 -0.714483D-02 0.356639D-02 0.740617D-02 -0.350766D-01 + 27 -0.236707D+00 0.149749D-01 -0.279872D-02 -0.181983D-01 -0.121335D+00 + 28 0.890906D-03 0.213928D-02 0.236095D-01 0.192044D-02 0.216979D-02 + 29 -0.202955D-01 0.221035D-02 -0.318978D-01 0.275176D-02 0.155637D-02 + 30 -0.628439D-01 -0.116566D-03 0.233738D-01 0.147078D-01 -0.646707D-03 + 31 0.853009D-02 -0.427594D-02 -0.283048D-02 0.210362D-02 -0.510924D-02 + 32 -0.162880D-02 0.153996D-02 -0.395833D-02 -0.848451D-03 0.135584D-02 + 33 -0.401439D-02 -0.116776D-02 0.341576D-02 -0.755937D-03 0.150305D-02 + 26 27 28 29 30 + 26 0.729612D-01 + 27 0.494882D-01 0.246967D+00 + 28 0.273639D-01 0.273233D-02 0.552900D+00 + 29 -0.247196D-01 -0.106924D-01 -0.922319D-01 0.447031D+00 + 30 -0.288976D-01 0.754517D-02 -0.539785D-03 0.392857D-01 0.324736D-01 + 31 -0.223100D-02 -0.370589D-02 -0.420456D+00 0.630176D-01 -0.381594D-03 + 32 -0.373336D-02 0.553368D-03 0.490241D-01 -0.465933D-01 -0.458999D-02 + 33 -0.432058D-02 -0.148271D-02 -0.963187D-03 -0.463273D-02 0.654033D-02 + 31 32 33 + 31 0.433734D+00 + 32 -0.878762D-01 0.758521D-01 + 33 -0.169608D-02 0.653756D-02 -0.217235D-02 + Leave Link 716 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 13 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000027893 + Cycle 3 NS= 96 Truncation Error = 0.000000097 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000546 at pt 33 + Maximum DWI gradient std dev = 0.001767437 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.325749 + Old End Point Energy = -210.325749 + Corrected End Point Energy = -210.325748 + Predictor End-Start Dist. = 0.077090 + Old End-Start Dist. = 0.077090 + New End-Start Dist. = 0.077052 + New End-Old End Dist. = 0.000179 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 13 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.396563 -0.491902 0.036646 + 2 1 1.525033 -1.009545 0.985468 + 3 1 1.739413 -1.006518 -0.861497 + 4 7 1.194808 0.786967 0.073253 + 5 1 1.285367 1.210925 -0.849708 + 6 1 -0.345923 1.033291 0.193634 + 7 6 -1.322410 0.546111 0.039571 + 8 1 -1.756848 1.010148 -0.848538 + 9 1 -1.849962 0.815238 0.957630 + 10 8 -1.128222 -0.797134 -0.088774 + 11 1 -0.175401 -0.982288 -0.093397 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07705 + NET REACTION COORDINATE UP TO THIS POINT = 0.98959 + # OF POINTS ALONG THE PATH = 13 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 14 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.401069 -0.488338 0.036894 + 2 1 0 1.516325 -1.011234 0.984611 + 3 1 0 1.730268 -1.009411 -0.862972 + 4 7 0 1.198663 0.784695 0.073400 + 5 1 0 1.282367 1.207245 -0.850768 + 6 1 0 -0.358217 1.043405 0.194841 + 7 6 0 -1.323904 0.548281 0.039998 + 8 1 0 -1.766003 1.005707 -0.847789 + 9 1 0 -1.862159 0.809762 0.953984 + 10 8 0 -1.130064 -0.798653 -0.088997 + 11 1 0 -0.181087 -0.986832 -0.094845 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088518 0.000000 + 3 H 1.090710 1.859929 0.000000 + 4 N 1.289540 2.038768 2.092418 0.000000 + 5 H 1.917559 2.888771 2.261488 1.019628 0.000000 + 6 H 2.338006 2.891226 3.113646 1.582894 1.952346 + 7 C 2.915488 3.375097 3.545381 2.533841 2.832021 + 8 H 3.611811 4.266077 4.035448 3.112343 3.055026 + 9 H 3.629708 3.838114 4.417721 3.185073 3.647350 + 10 O 2.553190 2.863774 2.970683 2.820698 3.228582 + 11 H 1.664052 2.011722 2.060050 2.251738 2.743554 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.096210 0.000000 + 8 H 1.752244 1.092179 0.000000 + 9 H 1.700803 1.092457 1.814945 0.000000 + 10 O 2.017298 1.366911 2.058130 2.052017 0.000000 + 11 H 2.058435 1.918537 2.655013 2.674658 0.967473 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8469447 4.8724802 3.8414513 + Leave Link 202 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.1993734459 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038173873 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.1955560586 Hartrees. + Leave Link 301 at Thu Aug 8 19:31:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:31:37 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:31:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001655 -0.000347 -0.000178 + Rot= 1.000000 0.000032 0.000018 -0.000046 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.400343591110 + Leave Link 401 at Thu Aug 8 19:31:39 2024, MaxMem= 939524096 cpu: 17.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.327577804730 + DIIS: error= 6.33D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.327577804730 IErMin= 1 ErrMin= 6.33D-04 + ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=7.55D-05 MaxDP=3.14D-03 OVMax= 4.77D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 7.54D-05 CP: 9.99D-01 + E= -210.327754834511 Delta-E= -0.000177029780 Rises=F Damp=F + DIIS: error= 1.38D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.327754834511 IErMin= 2 ErrMin= 1.38D-04 + ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-06 BMatP= 2.27D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03 + Coeff-Com: -0.183D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.183D-01 0.102D+01 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=1.91D-05 MaxDP=6.12D-04 DE=-1.77D-04 OVMax= 1.93D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.53D-05 CP: 9.99D-01 1.15D+00 + E= -210.327766208519 Delta-E= -0.000011374008 Rises=F Damp=F + DIIS: error= 1.30D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.327766208519 IErMin= 3 ErrMin= 1.30D-04 + ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-06 BMatP= 7.98D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 + Coeff-Com: -0.297D-01 0.415D+00 0.615D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.296D-01 0.415D+00 0.615D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=6.62D-06 MaxDP=4.16D-04 DE=-1.14D-05 OVMax= 1.10D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.18D-06 CP: 9.99D-01 1.18D+00 9.62D-01 + E= -210.327770177976 Delta-E= -0.000003969457 Rises=F Damp=F + DIIS: error= 4.24D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.327770177976 IErMin= 4 ErrMin= 4.24D-05 + ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 4.26D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-02-0.450D-01 0.282D+00 0.771D+00 + Coeff: -0.783D-02-0.450D-01 0.282D+00 0.771D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=3.65D-06 MaxDP=1.44D-04 DE=-3.97D-06 OVMax= 4.56D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.99D-06 CP: 9.99D-01 1.20D+00 1.14D+00 1.04D+00 + E= -210.327771236018 Delta-E= -0.000001058042 Rises=F Damp=F + DIIS: error= 1.17D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.327771236018 IErMin= 5 ErrMin= 1.17D-05 + ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 8.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.169D-02-0.723D-01 0.174D-01 0.179D+00 0.874D+00 + Coeff: 0.169D-02-0.723D-01 0.174D-01 0.179D+00 0.874D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=1.60D-06 MaxDP=4.83D-05 DE=-1.06D-06 OVMax= 1.60D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 8.19D-07 CP: 9.99D-01 1.20D+00 1.21D+00 1.16D+00 1.19D+00 + E= -210.327771339827 Delta-E= -0.000000103809 Rises=F Damp=F + DIIS: error= 7.90D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.327771339827 IErMin= 6 ErrMin= 7.90D-06 + ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 5.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.190D-02-0.278D-01-0.259D-01-0.315D-01 0.427D+00 0.656D+00 + Coeff: 0.190D-02-0.278D-01-0.259D-01-0.315D-01 0.427D+00 0.656D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=5.56D-07 MaxDP=3.61D-05 DE=-1.04D-07 OVMax= 6.14D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.71D-07 CP: 9.99D-01 1.20D+00 1.23D+00 1.19D+00 1.36D+00 + CP: 1.02D+00 + E= -210.327771358294 Delta-E= -0.000000018467 Rises=F Damp=F + DIIS: error= 1.13D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.327771358294 IErMin= 7 ErrMin= 1.13D-06 + ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-10 BMatP= 1.68D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.161D-03 0.245D-02-0.549D-02-0.315D-01-0.783D-02 0.151D+00 + Coeff-Com: 0.891D+00 + Coeff: 0.161D-03 0.245D-02-0.549D-02-0.315D-01-0.783D-02 0.151D+00 + Coeff: 0.891D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=2.19D-07 MaxDP=7.38D-06 DE=-1.85D-08 OVMax= 2.40D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 1.01D-07 CP: 9.99D-01 1.20D+00 1.23D+00 1.20D+00 1.43D+00 + CP: 1.14D+00 1.17D+00 + E= -210.327771359972 Delta-E= -0.000000001678 Rises=F Damp=F + DIIS: error= 5.28D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.327771359972 IErMin= 8 ErrMin= 5.28D-07 + ErrMax= 5.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 8.57D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-03 0.535D-02 0.222D-02-0.791D-02-0.668D-01-0.464D-01 + Coeff-Com: 0.305D+00 0.809D+00 + Coeff: -0.238D-03 0.535D-02 0.222D-02-0.791D-02-0.668D-01-0.464D-01 + Coeff: 0.305D+00 0.809D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=8.64D-08 MaxDP=4.19D-06 DE=-1.68D-09 OVMax= 1.03D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.73D-08 CP: 9.99D-01 1.20D+00 1.24D+00 1.20D+00 1.45D+00 + CP: 1.20D+00 1.32D+00 1.15D+00 + E= -210.327771360269 Delta-E= -0.000000000297 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.327771360269 IErMin= 9 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-12 BMatP= 1.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.357D-04-0.136D-02 0.318D-03 0.433D-02 0.164D-01-0.714D-02 + Coeff-Com: -0.138D+00-0.195D+00 0.132D+01 + Coeff: 0.357D-04-0.136D-02 0.318D-03 0.433D-02 0.164D-01-0.714D-02 + Coeff: -0.138D+00-0.195D+00 0.132D+01 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=3.46D-08 MaxDP=1.32D-06 DE=-2.97D-10 OVMax= 5.24D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.51D-08 CP: 9.99D-01 1.20D+00 1.24D+00 1.20D+00 1.45D+00 + CP: 1.20D+00 1.36D+00 1.32D+00 1.50D+00 + E= -210.327771360314 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 5.32D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.327771360314 IErMin=10 ErrMin= 5.32D-08 + ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-13 BMatP= 7.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-04-0.571D-03-0.169D-03 0.100D-02 0.666D-02 0.307D-02 + Coeff-Com: -0.432D-01-0.938D-01 0.176D+00 0.951D+00 + Coeff: 0.203D-04-0.571D-03-0.169D-03 0.100D-02 0.666D-02 0.307D-02 + Coeff: -0.432D-01-0.938D-01 0.176D+00 0.951D+00 + Gap= 0.372 Goal= None Shift= 0.000 + RMSDP=8.72D-09 MaxDP=3.02D-07 DE=-4.47D-11 OVMax= 1.25D-06 + + SCF Done: E(RwB97XD) = -210.327771360 A.U. after 10 cycles + NFock= 10 Conv=0.87D-08 -V/T= 2.0030 + KE= 2.096961605368D+02 PE=-7.524358658820D+02 EE= 2.022163779263D+02 + Leave Link 502 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 490.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19748323D+02 + + Leave Link 801 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:32:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:33:25 2024, MaxMem= 939524096 cpu: 543.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.55D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.31D-02 5.10D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.44D-04 3.54D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-06 4.04D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.64D-08 3.65D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.11D-10 3.14D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.89D-12 2.27D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.92D-14 2.57D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.52D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 3.44D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 2091.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:36:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 1436.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.73329836D-01 7.38637937D-02-4.20100811D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.034350631 0.025088134 0.001938591 + 2 1 -0.005274901 -0.001015937 -0.000558110 + 3 1 -0.005703984 -0.001779285 -0.000883777 + 4 7 0.034416675 -0.018320922 0.001136859 + 5 1 -0.001758594 -0.002223482 -0.000641445 + 6 1 -0.007059061 0.006466329 0.000921821 + 7 6 -0.013078876 0.015795208 0.003114782 + 8 1 -0.005733507 -0.002800083 0.000444732 + 9 1 -0.007691732 -0.003473291 -0.002320555 + 10 8 -0.019165918 -0.014871412 -0.002224357 + 11 1 -0.003300732 -0.002865260 -0.000928541 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.034416675 RMS 0.011886283 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.210085D+00 + 2 -0.160811D+00 0.765382D+00 + 3 -0.537816D-01 -0.246864D-01 0.639737D+00 + 4 -0.419762D-01 0.238794D-01 -0.229616D-01 0.340771D-01 + 5 0.170089D-01 -0.101662D+00 0.973646D-01 -0.212681D-01 0.125493D+00 + 6 -0.168850D-01 0.105105D+00 -0.274724D+00 0.221152D-01 -0.119357D+00 + 7 -0.668643D-01 0.440344D-01 0.708030D-01 0.599993D-02 -0.364814D-03 + 8 0.386086D-01 -0.102364D+00 -0.871052D-01 -0.336332D-02 0.817981D-02 + 9 0.649395D-01 -0.922868D-01 -0.249760D+00 0.837285D-02 -0.119584D-01 + 10 -0.801470D-01 0.598624D-01 0.114467D-01 -0.373359D-02 0.195681D-02 + 11 0.994660D-01 -0.526800D+00 -0.300937D-01 -0.238387D-02 -0.270917D-01 + 12 0.505618D-02 0.288663D-01 -0.119150D+00 -0.466439D-02 0.321898D-01 + 13 0.237629D-02 0.664677D-02 -0.286931D-02 0.149761D-01 0.484906D-02 + 14 -0.409093D-03 -0.274531D-01 0.461199D-01 0.240142D-02 -0.494874D-02 + 15 0.241002D-02 -0.133578D-01 -0.309365D-02 0.989100D-03 0.200096D-02 + 16 0.783185D-02 0.388715D-01 -0.147960D-03 -0.359525D-02 -0.126380D-02 + 17 0.649821D-02 0.115291D-02 -0.194713D-02 -0.113785D-02 -0.463440D-03 + 18 0.395445D-03 0.208606D-03 0.496095D-03 -0.293987D-03 0.221865D-03 + 19 -0.151698D-01 -0.131770D-01 -0.182448D-03 0.546499D-03 0.177108D-04 + 20 -0.152402D-01 -0.330356D-01 -0.174132D-02 0.580710D-02 0.941348D-03 + 21 -0.243524D-02 -0.846541D-02 0.199434D-02 0.353793D-03 0.408202D-03 + 22 0.209242D-02 0.408149D-02 -0.434958D-03 -0.125894D-02 -0.286915D-03 + 23 0.681313D-04 0.108771D-02 0.359302D-03 -0.320598D-03 -0.344247D-04 + 24 -0.200469D-04 -0.393202D-03 -0.836869D-04 0.160290D-03 -0.113179D-03 + 25 0.207145D-02 0.467554D-02 0.930222D-03 -0.659716D-03 -0.699511D-04 + 26 -0.736974D-04 0.135605D-02 -0.295757D-03 -0.146106D-03 -0.594676D-04 + 27 0.412564D-03 0.200413D-02 0.718465D-04 -0.249066D-03 -0.658665D-04 + 28 -0.408390D-01 -0.390377D-01 -0.396932D-02 0.477056D-02 0.121881D-02 + 29 0.259986D-01 0.215141D-01 0.254167D-02 -0.525528D-02 -0.587501D-03 + 30 0.221661D-02 0.330659D-02 -0.360251D-02 -0.117275D-02 -0.570109D-03 + 31 0.205396D-01 0.309737D-01 0.116725D-02 -0.914653D-02 -0.179771D-02 + 32 -0.111149D-01 0.822051D-03 -0.515920D-03 0.178719D-02 0.232598D-03 + 33 -0.230844D-02 -0.301178D-03 0.811429D-02 -0.264946D-02 -0.120926D-03 + 6 7 8 9 10 + 6 0.279172D+00 + 7 -0.330134D-02 0.522959D-01 + 8 0.108003D-01 -0.475659D-01 0.118964D+00 + 9 -0.148841D-01 -0.738512D-01 0.107457D+00 0.253793D+00 + 10 -0.221870D-02 0.219351D-01 0.174024D-01 0.489105D-02 0.151476D+00 + 11 0.476588D-02 0.359163D-02 -0.270058D-01 -0.361902D-02 -0.564292D-01 + 12 0.101486D-01 0.389356D-02 -0.304872D-01 0.759296D-02 -0.385393D-01 + 13 0.114095D-03 -0.110139D-01 -0.237297D-02 -0.270360D-02 -0.421718D-01 + 14 -0.169282D-02 -0.194816D-02 0.202676D-02 -0.124216D-03 -0.737046D-02 + 15 0.210979D-02 -0.107375D-02 -0.111302D-02 0.388278D-02 0.300017D-01 + 16 0.637234D-03 -0.117125D-02 -0.285371D-02 -0.178876D-02 0.216275D-02 + 17 0.755356D-04 0.864728D-03 -0.656188D-03 0.174813D-03 0.345079D-02 + 18 -0.893977D-04 0.406771D-03 -0.559926D-03 -0.127659D-03 0.197622D-02 + 19 -0.942916D-04 0.140102D-02 0.718856D-03 0.255512D-03 -0.470194D-01 + 20 0.494662D-03 0.166898D-02 0.127579D-02 0.534411D-03 -0.318515D-01 + 21 -0.327014D-03 0.138898D-02 0.609954D-03 0.438406D-03 -0.132938D-01 + 22 0.106466D-03 0.373267D-03 0.896700D-04 -0.290609D-04 0.123832D-02 + 23 -0.234627D-03 0.800680D-04 -0.141678D-04 0.678865D-04 0.600030D-03 + 24 -0.969576D-05 0.104529D-03 0.263494D-04 0.000000D+00 -0.963344D-03 + 25 0.134432D-03 -0.299697D-03 -0.298148D-03 -0.313249D-03 0.345316D-02 + 26 -0.450403D-04 -0.938790D-04 -0.994114D-04 0.122740D-03 0.123229D-02 + 27 0.229290D-04 -0.286171D-03 -0.248946D-04 -0.764219D-04 0.274411D-02 + 28 0.615807D-03 0.311480D-02 0.139298D-02 0.441903D-03 -0.188650D-01 + 29 -0.922876D-03 -0.127922D-02 -0.263906D-03 0.429188D-03 0.128793D-01 + 30 0.135305D-02 -0.261373D-03 0.380102D-03 0.116668D-02 0.305022D-02 + 31 -0.122393D-02 -0.577086D-02 -0.175842D-02 -0.214936D-03 0.116715D-01 + 32 0.101081D-02 0.101217D-02 -0.433815D-04 -0.797266D-03 -0.173280D-02 + 33 -0.277248D-02 0.217695D-02 0.168953D-04 -0.202569D-02 0.905256D-03 + 11 12 13 14 15 + 11 0.683365D+00 + 12 -0.135262D+00 0.459877D+00 + 13 -0.160458D-01 0.308741D-01 0.392028D-01 + 14 -0.936214D-01 0.106428D+00 0.860860D-02 0.124071D+00 + 15 0.163412D+00 -0.359423D+00 -0.307697D-01 -0.150677D+00 0.356634D+00 + 16 -0.231223D-01 0.708521D-02 -0.359333D-02 -0.115399D-02 -0.107012D-02 + 17 -0.617642D-02 0.681115D-03 -0.194133D-02 0.967482D-03 0.466547D-03 + 18 0.868153D-03 -0.989692D-03 0.611328D-02 -0.102123D-02 -0.165013D-02 + 19 0.221024D-01 -0.357787D-03 0.128456D-02 0.208125D-03 0.135330D-02 + 20 0.239849D-01 0.167908D-02 -0.418782D-03 0.787150D-03 0.881684D-03 + 21 0.411798D-02 0.460056D-03 0.114142D-02 0.117817D-02 0.207531D-02 + 22 -0.353441D-02 -0.628206D-03 -0.409083D-03 0.199795D-03 0.230501D-03 + 23 -0.750107D-03 -0.113363D-03 -0.101712D-04 0.158899D-03 0.161760D-03 + 24 0.224541D-03 0.500847D-03 -0.308200D-03 0.380142D-04 0.138116D-03 + 25 -0.308033D-02 -0.932578D-03 0.211601D-03 -0.181954D-03 -0.728351D-03 + 26 -0.556306D-03 -0.671968D-04 0.245111D-03 -0.812092D-04 -0.242055D-03 + 27 -0.139784D-02 0.267203D-03 -0.509232D-03 -0.964194D-04 -0.604305D-04 + 28 0.160084D-01 0.120846D-02 -0.774472D-03 0.613109D-03 -0.401573D-03 + 29 -0.244387D-01 -0.385850D-02 0.440729D-04 -0.141651D-02 -0.183754D-02 + 30 -0.319139D-02 0.389424D-02 -0.830456D-03 -0.617374D-03 -0.390651D-03 + 31 -0.365724D-01 -0.299516D-02 -0.888219D-04 -0.967386D-03 -0.941127D-03 + 32 -0.909505D-03 -0.566720D-04 0.395485D-03 -0.490269D-03 0.304191D-03 + 33 0.175105D-03 -0.317796D-02 -0.252385D-03 0.464401D-03 -0.222132D-03 + 16 17 18 19 20 + 16 0.246549D+00 + 17 0.931047D-01 0.121911D+00 + 18 0.220913D-01 0.168199D-01 0.525642D-01 + 19 -0.209074D+00 -0.820215D-01 -0.301402D-01 0.562841D+00 + 20 -0.727262D-01 -0.885526D-01 -0.142345D-01 -0.430673D-01 0.539006D+00 + 21 -0.226931D-01 -0.110687D-01 -0.497550D-01 0.260164D-02 -0.585304D-02 + 22 -0.115415D-01 0.100258D-01 -0.244189D-01 -0.904479D-01 0.431635D-01 + 23 -0.389488D-02 0.660593D-02 -0.107436D-01 0.365349D-01 -0.784416D-01 + 24 -0.203536D-04 0.107934D-02 -0.362876D-02 -0.869826D-01 0.766920D-01 + 25 -0.193481D-01 0.282823D-02 0.262466D-01 -0.108830D+00 0.304277D-01 + 26 -0.694149D-02 0.358867D-02 0.109090D-01 0.217165D-01 -0.516003D-01 + 27 -0.240445D-02 0.625883D-03 0.187355D-02 0.108925D+00 -0.361205D-01 + 28 0.192281D-01 -0.262550D-01 -0.183858D-02 -0.100918D+00 0.397725D-01 + 29 -0.246455D-01 -0.397443D-01 -0.254034D-02 0.155329D-01 -0.293248D+00 + 30 -0.175068D-02 -0.664183D-02 -0.102293D-02 0.209967D-03 -0.214122D-01 + 31 -0.274482D-01 -0.541676D-02 -0.537977D-03 0.538590D-02 0.424642D-01 + 32 0.462562D-02 0.136673D-02 0.720513D-04 0.414344D-01 -0.211176D-01 + 33 0.617105D-04 -0.265489D-03 0.232975D-02 0.441227D-02 -0.920355D-03 + 21 22 23 24 25 + 21 0.579275D+00 + 22 -0.861541D-01 0.941351D-01 + 23 0.730338D-01 -0.507436D-01 0.103746D+00 + 24 -0.232910D+00 0.976066D-01 -0.866567D-01 0.240615D+00 + 25 0.110031D+00 0.786550D-02 -0.329559D-02 -0.136468D-01 0.118400D+00 + 26 -0.322299D-01 -0.710461D-02 0.345644D-02 0.726969D-02 -0.343029D-01 + 27 -0.234779D+00 0.151796D-01 -0.260976D-02 -0.184725D-01 -0.122845D+00 + 28 0.106052D-02 0.190394D-02 0.236885D-01 0.199749D-02 0.184438D-02 + 29 -0.201656D-01 0.260047D-02 -0.318135D-01 0.269575D-02 0.198229D-02 + 30 -0.621740D-01 -0.288181D-03 0.232847D-01 0.145960D-01 -0.395839D-03 + 31 0.799916D-02 -0.395115D-02 -0.270676D-02 0.207237D-02 -0.470893D-02 + 32 -0.156547D-02 0.150886D-02 -0.400134D-02 -0.862638D-03 0.131510D-02 + 33 -0.429840D-02 -0.116978D-02 0.345062D-02 -0.745362D-03 0.151942D-02 + 26 27 28 29 30 + 26 0.723909D-01 + 27 0.476674D-01 0.245193D+00 + 28 0.275546D-01 0.264659D-02 0.564313D+00 + 29 -0.245984D-01 -0.105412D-01 -0.976872D-01 0.442080D+00 + 30 -0.287213D-01 0.742849D-02 -0.133280D-02 0.389682D-01 0.311343D-01 + 31 -0.208578D-02 -0.361388D-02 -0.433779D+00 0.698295D-01 0.555287D-03 + 32 -0.379696D-02 0.559006D-03 0.527311D-01 -0.474836D-01 -0.478544D-02 + 33 -0.436763D-02 -0.146889D-02 -0.428490D-03 -0.476879D-02 0.761735D-02 + 31 32 33 + 31 0.447296D+00 + 32 -0.919622D-01 0.754213D-01 + 33 -0.226706D-02 0.663734D-02 -0.335048D-02 + Leave Link 716 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 14 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000023251 + Cycle 3 NS= 96 Truncation Error = 0.000000068 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000384 at pt 33 + Maximum DWI gradient std dev = 0.001413132 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.327771 + Old End Point Energy = -210.327771 + Corrected End Point Energy = -210.327771 + Predictor End-Start Dist. = 0.077100 + Old End-Start Dist. = 0.077100 + New End-Start Dist. = 0.077075 + New End-Old End Dist. = 0.000141 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 14 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.401072 -0.488343 0.036893 + 2 1 1.516325 -1.011227 0.984599 + 3 1 1.730261 -1.009402 -0.862960 + 4 7 1.198663 0.784698 0.073400 + 5 1 1.282366 1.207243 -0.850762 + 6 1 -0.358174 1.043430 0.194846 + 7 6 -1.323909 0.548280 0.039998 + 8 1 -1.765999 1.005702 -0.847783 + 9 1 -1.862151 0.809759 0.953974 + 10 8 -1.130067 -0.798652 -0.088997 + 11 1 -0.181054 -0.986845 -0.094846 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.06667 + # OF POINTS ALONG THE PATH = 14 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 15 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.405819 -0.485131 0.037169 + 2 1 0 1.508156 -1.012836 0.983740 + 3 1 0 1.721159 -1.012268 -0.864398 + 4 7 0 1.202766 0.782733 0.073518 + 5 1 0 1.279743 1.203805 -0.851804 + 6 1 0 -0.368993 1.053807 0.196534 + 7 6 0 -1.325909 0.550374 0.040413 + 8 1 0 -1.775241 1.001190 -0.847144 + 9 1 0 -1.874669 0.804113 0.950238 + 10 8 0 -1.132087 -0.800141 -0.089223 + 11 1 0 -0.186247 -0.991400 -0.096378 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088550 0.000000 + 3 H 1.090934 1.860372 0.000000 + 4 N 1.284535 2.036133 2.090561 0.000000 + 5 H 1.912766 2.887021 2.259642 1.019533 0.000000 + 6 H 2.354503 2.900758 3.124577 1.599701 1.959553 + 7 C 2.921407 3.371263 3.541914 2.539545 2.830627 + 8 H 3.620814 4.264872 4.034739 3.124719 3.061699 + 9 H 3.641077 3.840043 4.418384 3.199953 3.654781 + 10 O 2.560502 2.857861 2.964271 2.825511 3.227112 + 11 H 1.675952 2.009506 2.056328 2.259596 2.745673 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.092477 0.000000 + 8 H 1.752017 1.092196 0.000000 + 9 H 1.702197 1.092384 1.810886 0.000000 + 10 O 2.025115 1.370498 2.057397 2.050741 0.000000 + 11 H 2.074142 1.922137 2.656872 2.677693 0.965010 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8499086 4.8509581 3.8280325 + Leave Link 202 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 130.0953099036 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038228669 Hartrees. + Nuclear repulsion after empirical dispersion term = 130.0914870366 Hartrees. + Leave Link 301 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:39:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001586 -0.000337 -0.000172 + Rot= 1.000000 0.000026 0.000018 -0.000046 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.401741114989 + Leave Link 401 at Thu Aug 8 19:39:24 2024, MaxMem= 939524096 cpu: 17.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.329472659153 + DIIS: error= 6.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.329472659153 IErMin= 1 ErrMin= 6.58D-04 + ErrMax= 6.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.601 Goal= None Shift= 0.000 + RMSDP=6.99D-05 MaxDP=2.88D-03 OVMax= 4.50D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.98D-05 CP: 9.99D-01 + E= -210.329623194666 Delta-E= -0.000150535513 Rises=F Damp=F + DIIS: error= 1.17D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.329623194666 IErMin= 2 ErrMin= 1.17D-04 + ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 2.04D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03 + Coeff-Com: -0.206D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.206D-01 0.102D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.75D-05 MaxDP=5.49D-04 DE=-1.51D-04 OVMax= 1.83D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.37D-05 CP: 9.99D-01 1.15D+00 + E= -210.329632166196 Delta-E= -0.000008971530 Rises=F Damp=F + DIIS: error= 1.22D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.329632166196 IErMin= 2 ErrMin= 1.17D-04 + ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-06 BMatP= 6.59D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 + Coeff-Com: -0.302D-01 0.436D+00 0.594D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.302D-01 0.436D+00 0.595D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=4.13D-04 DE=-8.97D-06 OVMax= 1.04D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.54D-06 CP: 9.99D-01 1.18D+00 9.39D-01 + E= -210.329635735849 Delta-E= -0.000003569653 Rises=F Damp=F + DIIS: error= 3.94D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.329635735849 IErMin= 4 ErrMin= 3.94D-05 + ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-07 BMatP= 3.93D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.710D-02-0.459D-01 0.261D+00 0.792D+00 + Coeff: -0.710D-02-0.459D-01 0.261D+00 0.792D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=3.28D-06 MaxDP=1.24D-04 DE=-3.57D-06 OVMax= 4.20D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.72D-06 CP: 9.99D-01 1.20D+00 1.12D+00 1.04D+00 + E= -210.329636573154 Delta-E= -0.000000837306 Rises=F Damp=F + DIIS: error= 9.42D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.329636573154 IErMin= 5 ErrMin= 9.42D-06 + ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 6.73D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.195D-02-0.709D-01 0.119D-01 0.173D+00 0.884D+00 + Coeff: 0.195D-02-0.709D-01 0.119D-01 0.173D+00 0.884D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.38D-06 MaxDP=4.21D-05 DE=-8.37D-07 OVMax= 1.46D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 6.96D-07 CP: 9.99D-01 1.20D+00 1.18D+00 1.15D+00 1.20D+00 + E= -210.329636650801 Delta-E= -0.000000077647 Rises=F Damp=F + DIIS: error= 6.27D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.329636650801 IErMin= 6 ErrMin= 6.27D-06 + ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 3.80D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-02-0.268D-01-0.231D-01-0.283D-01 0.423D+00 0.653D+00 + Coeff: 0.177D-02-0.268D-01-0.231D-01-0.283D-01 0.423D+00 0.653D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=4.49D-07 MaxDP=3.02D-05 DE=-7.76D-08 OVMax= 5.02D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 2.28D-07 CP: 9.99D-01 1.20D+00 1.20D+00 1.18D+00 1.36D+00 + CP: 1.01D+00 + E= -210.329636663425 Delta-E= -0.000000012624 Rises=F Damp=F + DIIS: error= 9.44D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.329636663425 IErMin= 7 ErrMin= 9.44D-07 + ErrMax= 9.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 1.19D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.902D-04 0.302D-02-0.473D-02-0.315D-01-0.155D-01 0.145D+00 + Coeff-Com: 0.903D+00 + Coeff: 0.902D-04 0.302D-02-0.473D-02-0.315D-01-0.155D-01 0.145D+00 + Coeff: 0.903D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=1.88D-07 MaxDP=5.97D-06 DE=-1.26D-08 OVMax= 2.01D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 8.81D-08 CP: 9.99D-01 1.20D+00 1.20D+00 1.19D+00 1.43D+00 + CP: 1.13D+00 1.19D+00 + E= -210.329636664594 Delta-E= -0.000000001169 Rises=F Damp=F + DIIS: error= 4.39D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.329636664594 IErMin= 8 ErrMin= 4.39D-07 + ErrMax= 4.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-11 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-03 0.495D-02 0.185D-02-0.814D-02-0.620D-01-0.386D-01 + Coeff-Com: 0.315D+00 0.788D+00 + Coeff: -0.209D-03 0.495D-02 0.185D-02-0.814D-02-0.620D-01-0.386D-01 + Coeff: 0.315D+00 0.788D+00 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=6.55D-08 MaxDP=3.26D-06 DE=-1.17D-09 OVMax= 7.94D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 3.05D-08 CP: 9.99D-01 1.20D+00 1.21D+00 1.19D+00 1.45D+00 + CP: 1.18D+00 1.32D+00 1.10D+00 + E= -210.329636664781 Delta-E= -0.000000000187 Rises=F Damp=F + DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.329636664781 IErMin= 9 ErrMin= 1.38D-07 + ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-12 BMatP= 9.34D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-04-0.119D-02 0.242D-03 0.372D-02 0.145D-01-0.769D-02 + Coeff-Com: -0.135D+00-0.167D+00 0.129D+01 + Coeff: 0.300D-04-0.119D-02 0.242D-03 0.372D-02 0.145D-01-0.769D-02 + Coeff: -0.135D+00-0.167D+00 0.129D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=1.07D-06 DE=-1.87D-10 OVMax= 3.71D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 1.13D-08 CP: 9.99D-01 1.20D+00 1.21D+00 1.19D+00 1.45D+00 + CP: 1.19D+00 1.36D+00 1.25D+00 1.48D+00 + E= -210.329636664801 Delta-E= -0.000000000019 Rises=F Damp=F + DIIS: error= 4.68D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.329636664801 IErMin=10 ErrMin= 4.68D-08 + ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.203D-04-0.481D-03-0.168D-03 0.790D-03 0.596D-02 0.383D-02 + Coeff-Com: -0.335D-01-0.735D-01 0.287D-01 0.107D+01 + Coeff: 0.203D-04-0.481D-03-0.168D-03 0.790D-03 0.596D-02 0.383D-02 + Coeff: -0.335D-01-0.735D-01 0.287D-01 0.107D+01 + Gap= 0.374 Goal= None Shift= 0.000 + RMSDP=7.54D-09 MaxDP=2.76D-07 DE=-1.95D-11 OVMax= 1.04D-06 + + SCF Done: E(RwB97XD) = -210.329636665 A.U. after 10 cycles + NFock= 10 Conv=0.75D-08 -V/T= 2.0030 + KE= 2.097066704380D+02 PE=-7.522415038503D+02 EE= 2.021137097109D+02 + Leave Link 502 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 474.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19291257D+02 + + Leave Link 801 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:40:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:41:05 2024, MaxMem= 939524096 cpu: 508.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.62D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.35D-02 5.08D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.67D-04 3.57D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.48D-06 4.38D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.80D-08 3.88D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.22D-10 3.22D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.95D-12 2.31D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.93D-14 2.49D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 9.18D-16 3.51D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 2170.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:44:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 1493.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.74395377D-01 6.64997851D-02-4.22218172D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.033213848 0.020579482 0.001967976 + 2 1 -0.004495449 -0.000885204 -0.000504977 + 3 1 -0.005188982 -0.001614117 -0.000790113 + 4 7 0.033664611 -0.014317072 0.000818175 + 5 1 -0.001384429 -0.001900715 -0.000585231 + 6 1 -0.005855821 0.005953371 0.001088517 + 7 6 -0.015379658 0.014020452 0.002815538 + 8 1 -0.005293476 -0.002601825 0.000341103 + 9 1 -0.007235964 -0.003279417 -0.002178543 + 10 8 -0.019214115 -0.013347906 -0.002067704 + 11 1 -0.002830565 -0.002607050 -0.000904741 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.033664611 RMS 0.011158292 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.206777D+00 + 2 -0.158681D+00 0.787052D+00 + 3 -0.533438D-01 -0.242252D-01 0.638505D+00 + 4 -0.418095D-01 0.216809D-01 -0.198453D-01 0.333286D-01 + 5 0.155019D-01 -0.102886D+00 0.979898D-01 -0.197978D-01 0.126753D+00 + 6 -0.144130D-01 0.105558D+00 -0.274136D+00 0.193361D-01 -0.120085D+00 + 7 -0.654800D-01 0.418365D-01 0.675188D-01 0.613195D-02 -0.220287D-03 + 8 0.369409D-01 -0.103786D+00 -0.880009D-01 -0.318538D-02 0.826827D-02 + 9 0.622392D-01 -0.931135D-01 -0.249952D+00 0.802045D-02 -0.120870D-01 + 10 -0.784774D-01 0.646419D-01 0.115294D-01 -0.400299D-02 0.183161D-02 + 11 0.101075D+00 -0.546131D+00 -0.307088D-01 -0.192110D-02 -0.272711D-01 + 12 0.480569D-02 0.286380D-01 -0.118269D+00 -0.472034D-02 0.323649D-01 + 13 0.251421D-02 0.666358D-02 -0.319601D-02 0.152342D-01 0.474029D-02 + 14 -0.277673D-03 -0.278980D-01 0.464375D-01 0.255849D-02 -0.491689D-02 + 15 0.249941D-02 -0.134157D-01 -0.335570D-02 0.929586D-03 0.201546D-02 + 16 0.688031D-02 0.360126D-01 -0.243814D-03 -0.323976D-02 -0.119362D-02 + 17 0.601666D-02 0.125061D-02 -0.182678D-02 -0.110003D-02 -0.429708D-03 + 18 0.330788D-03 0.234015D-03 0.424473D-03 -0.281858D-03 0.220629D-03 + 19 -0.142381D-01 -0.119769D-01 -0.723839D-04 0.407735D-03 0.131946D-04 + 20 -0.139093D-01 -0.308444D-01 -0.161806D-02 0.541572D-02 0.815885D-03 + 21 -0.220294D-02 -0.801740D-02 0.191396D-02 0.283110D-03 0.375772D-03 + 22 0.192405D-02 0.380747D-02 -0.382272D-03 -0.118818D-02 -0.268649D-03 + 23 0.392816D-04 0.984981D-03 0.365736D-03 -0.299882D-03 -0.253089D-04 + 24 -0.165875D-04 -0.389452D-03 -0.795298D-04 0.155214D-03 -0.111099D-03 + 25 0.187972D-02 0.433456D-02 0.867060D-03 -0.614668D-03 -0.553558D-04 + 26 -0.108539D-03 0.122715D-02 -0.306610D-03 -0.131481D-03 -0.499345D-04 + 27 0.376978D-03 0.193523D-02 0.662721D-04 -0.237126D-03 -0.624025D-04 + 28 -0.385440D-01 -0.370944D-01 -0.380043D-02 0.445560D-02 0.108132D-02 + 29 0.241682D-01 0.197601D-01 0.239140D-02 -0.490509D-02 -0.473522D-03 + 30 0.210032D-02 0.316461D-02 -0.357815D-02 -0.114960D-02 -0.576059D-03 + 31 0.185734D-01 0.287746D-01 0.968681D-03 -0.870299D-02 -0.163254D-02 + 32 -0.107660D-01 0.127049D-02 -0.497992D-03 0.168563D-02 0.214646D-03 + 33 -0.237608D-02 -0.368727D-03 0.846079D-02 -0.249029D-02 -0.446830D-04 + 6 7 8 9 10 + 6 0.278532D+00 + 7 -0.298319D-02 0.502149D-01 + 8 0.109160D-01 -0.458946D-01 0.120389D+00 + 9 -0.149397D-01 -0.709188D-01 0.108529D+00 0.253959D+00 + 10 -0.232620D-02 0.224034D-01 0.169812D-01 0.475023D-02 0.151865D+00 + 11 0.490627D-02 0.424084D-02 -0.271043D-01 -0.369997D-02 -0.626806D-01 + 12 0.102071D-01 0.406459D-02 -0.307064D-01 0.764023D-02 -0.364593D-01 + 13 0.302695D-03 -0.112178D-01 -0.236240D-02 -0.261527D-02 -0.420101D-01 + 14 -0.166062D-02 -0.203984D-02 0.203060D-02 -0.962839D-04 -0.660011D-02 + 15 0.215241D-02 -0.104243D-02 -0.112627D-02 0.396064D-02 0.275243D-01 + 16 0.601846D-03 -0.872789D-03 -0.265729D-02 -0.164317D-02 -0.239061D-02 + 17 0.548778D-04 0.871316D-03 -0.588760D-03 0.174046D-03 0.344636D-02 + 18 -0.790588D-04 0.396204D-03 -0.526614D-03 -0.121981D-03 0.202195D-02 + 19 -0.968441D-04 0.129031D-02 0.669523D-03 0.205761D-03 -0.440400D-01 + 20 0.548852D-03 0.138877D-02 0.110701D-02 0.413806D-03 -0.293197D-01 + 21 -0.312368D-03 0.130875D-02 0.584223D-03 0.408638D-03 -0.124418D-01 + 22 0.944861D-04 0.390787D-03 0.104182D-03 -0.245317D-04 0.100698D-02 + 23 -0.237319D-03 0.930937D-04 -0.283044D-05 0.732933D-04 0.501470D-03 + 24 -0.990482D-05 0.102292D-03 0.270183D-04 -0.287181D-05 -0.969348D-03 + 25 0.126179D-03 -0.237981D-03 -0.266366D-03 -0.288439D-03 0.302755D-02 + 26 -0.475363D-04 -0.651398D-04 -0.827431D-04 0.132054D-03 0.106439D-02 + 27 0.198591D-04 -0.265114D-03 -0.216116D-04 -0.696959D-04 0.263646D-02 + 28 0.675909D-03 0.292509D-02 0.125433D-02 0.328220D-03 -0.178846D-01 + 29 -0.963709D-03 -0.112788D-02 -0.156769D-03 0.498620D-03 0.115071D-01 + 30 0.134018D-02 -0.231890D-03 0.400799D-03 0.117495D-02 0.281243D-02 + 31 -0.131801D-02 -0.554780D-02 -0.158403D-02 -0.536623D-04 0.105031D-01 + 32 0.101038D-02 0.917305D-03 -0.732312D-04 -0.823612D-03 -0.137363D-02 + 33 -0.277442D-02 0.205079D-02 -0.748318D-04 -0.205694D-02 0.921789D-03 + 11 12 13 14 15 + 11 0.701792D+00 + 12 -0.134441D+00 0.459345D+00 + 13 -0.150587D-01 0.289881D-01 0.386764D-01 + 14 -0.931659D-01 0.105963D+00 0.755025D-02 0.123995D+00 + 15 0.163326D+00 -0.360170D+00 -0.285305D-01 -0.150589D+00 0.357536D+00 + 16 -0.207829D-01 0.698143D-02 -0.343308D-02 -0.105824D-02 -0.888480D-03 + 17 -0.578029D-02 0.497915D-03 -0.178198D-02 0.963422D-03 0.469960D-03 + 18 0.705544D-03 -0.668729D-03 0.582698D-02 -0.100326D-02 -0.162894D-02 + 19 0.206236D-01 -0.400388D-03 0.116889D-02 0.162176D-03 0.124424D-02 + 20 0.225066D-01 0.154300D-02 -0.429648D-03 0.781248D-03 0.844734D-03 + 21 0.387686D-02 0.605416D-03 0.106192D-02 0.114275D-02 0.201571D-02 + 22 -0.332247D-02 -0.589748D-03 -0.407284D-03 0.193846D-03 0.227644D-03 + 23 -0.689948D-03 -0.930881D-04 -0.200260D-04 0.152980D-03 0.157709D-03 + 24 0.238365D-03 0.465235D-03 -0.293519D-03 0.392622D-04 0.135003D-03 + 25 -0.283095D-02 -0.945107D-03 0.241049D-03 -0.172504D-03 -0.705695D-03 + 26 -0.476683D-03 -0.857597D-04 0.258957D-03 -0.814924D-04 -0.245840D-03 + 27 -0.135732D-02 0.229362D-03 -0.491747D-03 -0.963945D-04 -0.598061D-04 + 28 0.151623D-01 0.110584D-02 -0.735425D-03 0.595266D-03 -0.389558D-03 + 29 -0.228233D-01 -0.366084D-02 0.778368D-04 -0.136905D-02 -0.174863D-02 + 30 -0.308997D-02 0.377455D-02 -0.781675D-03 -0.614215D-03 -0.369304D-03 + 31 -0.345054D-01 -0.283081D-02 -0.309936D-04 -0.911661D-03 -0.868479D-03 + 32 -0.856818D-03 -0.200080D-04 0.361852D-03 -0.491617D-03 0.311428D-03 + 33 0.244025D-03 -0.315917D-02 -0.270978D-03 0.476955D-03 -0.215442D-03 + 16 17 18 19 20 + 16 0.256428D+00 + 17 0.979763D-01 0.124084D+00 + 18 0.236129D-01 0.178181D-01 0.524239D-01 + 19 -0.216741D+00 -0.868000D-01 -0.313510D-01 0.573005D+00 + 20 -0.796250D-01 -0.925401D-01 -0.152127D-01 -0.349586D-01 0.535285D+00 + 21 -0.245656D-01 -0.121355D-01 -0.500940D-01 0.396019D-02 -0.543910D-02 + 22 -0.112745D-01 0.100563D-01 -0.245435D-01 -0.924619D-01 0.425245D-01 + 23 -0.398466D-02 0.678014D-02 -0.110395D-01 0.361874D-01 -0.773323D-01 + 24 -0.350645D-05 0.104727D-02 -0.356033D-02 -0.882574D-01 0.755192D-01 + 25 -0.189508D-01 0.281909D-02 0.262989D-01 -0.111881D+00 0.292527D-01 + 26 -0.704723D-02 0.365796D-02 0.112145D-01 0.208271D-01 -0.510133D-01 + 27 -0.251763D-02 0.693413D-03 0.214885D-02 0.110377D+00 -0.346882D-01 + 28 0.187059D-01 -0.261371D-01 -0.175585D-02 -0.100936D+00 0.402253D-01 + 29 -0.218089D-01 -0.389881D-01 -0.249049D-02 0.135777D-01 -0.288213D+00 + 30 -0.141725D-02 -0.658259D-02 -0.112277D-02 -0.500304D-04 -0.209760D-01 + 31 -0.251110D-01 -0.536699D-02 -0.555529D-03 0.442704D-02 0.394352D-01 + 32 0.416903D-02 0.159090D-02 0.797508D-04 0.416747D-01 -0.205525D-01 + 33 0.833205D-04 -0.210714D-03 0.227856D-02 0.444058D-02 -0.935591D-03 + 21 22 23 24 25 + 21 0.576944D+00 + 22 -0.873784D-01 0.958642D-01 + 23 0.717999D-01 -0.504808D-01 0.102564D+00 + 24 -0.232448D+00 0.988628D-01 -0.852804D-01 0.240494D+00 + 25 0.111240D+00 0.811927D-02 -0.319565D-02 -0.136840D-01 0.121225D+00 + 26 -0.306994D-01 -0.705519D-02 0.335605D-02 0.714387D-02 -0.335332D-01 + 27 -0.232884D+00 0.153728D-01 -0.242904D-02 -0.187457D-01 -0.124297D+00 + 28 0.120014D-02 0.169044D-02 0.237541D-01 0.206062D-02 0.154391D-02 + 29 -0.199630D-01 0.295753D-02 -0.317533D-01 0.263986D-02 0.236644D-02 + 30 -0.615653D-01 -0.470748D-03 0.232010D-01 0.144832D-01 -0.143407D-03 + 31 0.753417D-02 -0.366389D-02 -0.259439D-02 0.204358D-02 -0.435172D-02 + 32 -0.152514D-02 0.148319D-02 -0.403446D-02 -0.873881D-03 0.128128D-02 + 33 -0.458395D-02 -0.116844D-02 0.348174D-02 -0.731362D-03 0.153093D-02 + 26 27 28 29 30 + 26 0.718156D-01 + 27 0.458585D-01 0.243439D+00 + 28 0.277453D-01 0.257971D-02 0.573552D+00 + 29 -0.244999D-01 -0.103990D-01 -0.102632D+00 0.436930D+00 + 30 -0.285531D-01 0.730876D-02 -0.218614D-02 0.386177D-01 0.300664D-01 + 31 -0.195494D-02 -0.353475D-02 -0.444772D+00 0.758187D-01 0.151798D-02 + 32 -0.385264D-02 0.566715D-03 0.560451D-01 -0.484139D-01 -0.499222D-02 + 33 -0.441078D-02 -0.145246D-02 0.181538D-03 -0.492197D-02 0.848749D-02 + 31 32 33 + 31 0.458677D+00 + 32 -0.954785D-01 0.751991D-01 + 33 -0.290317D-02 0.676458D-02 -0.425309D-02 + Leave Link 716 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 15 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000022052 + Cycle 3 NS= 96 Truncation Error = 0.000000041 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000284 at pt 33 + Maximum DWI gradient std dev = 0.001217798 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.329637 + Old End Point Energy = -210.329637 + Corrected End Point Energy = -210.329636 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077084 + New End-Old End Dist. = 0.000120 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 15 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.405821 -0.485136 0.037169 + 2 1 1.508156 -1.012829 0.983728 + 3 1 1.721153 -1.012257 -0.864385 + 4 7 1.202766 0.782736 0.073518 + 5 1 1.279743 1.203803 -0.851799 + 6 1 -0.368958 1.053823 0.196538 + 7 6 -1.325913 0.550374 0.040414 + 8 1 -1.775236 1.001186 -0.847138 + 9 1 -1.874659 0.804111 0.950228 + 10 8 -1.132089 -0.800140 -0.089223 + 11 1 -0.186220 -0.991411 -0.096379 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.14375 + # OF POINTS ALONG THE PATH = 15 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 16 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.410783 -0.482307 0.037470 + 2 1 0 1.500716 -1.014341 0.982902 + 3 1 0 1.712244 -1.015068 -0.865780 + 4 7 0 1.207111 0.781102 0.073607 + 5 1 0 1.277560 1.200634 -0.852837 + 6 1 0 -0.378866 1.063995 0.198594 + 7 6 0 -1.328390 0.552382 0.040822 + 8 1 0 -1.784431 0.996672 -0.846628 + 9 1 0 -1.887383 0.798362 0.946444 + 10 8 0 -1.134277 -0.801582 -0.089450 + 11 1 0 -0.191109 -0.995851 -0.097999 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088572 0.000000 + 3 H 1.091134 1.860745 0.000000 + 4 N 1.280231 2.033873 2.088979 0.000000 + 5 H 1.908582 2.885455 2.257975 1.019445 0.000000 + 6 H 2.370623 2.909888 3.134986 1.615850 1.966704 + 7 C 2.928082 3.368379 3.538966 2.546007 2.830165 + 8 H 3.630207 4.264217 4.034129 3.137295 3.068783 + 9 H 3.652978 3.842712 4.419276 3.215281 3.662800 + 10 O 2.568146 2.852787 2.958200 2.830825 3.226234 + 11 H 1.687642 2.007725 2.052464 2.267604 2.747965 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.090062 0.000000 + 8 H 1.752893 1.092215 0.000000 + 9 H 1.704542 1.092305 1.806940 0.000000 + 10 O 2.033222 1.373997 2.056632 2.049406 0.000000 + 11 H 2.089542 1.926059 2.658809 2.680934 0.963005 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8490659 4.8276358 3.8131943 + Leave Link 202 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.9695536344 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038287310 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.9657249034 Hartrees. + Leave Link 301 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:47:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001520 -0.000331 -0.000167 + Rot= 1.000000 0.000021 0.000019 -0.000048 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.403174327730 + Leave Link 401 at Thu Aug 8 19:47:18 2024, MaxMem= 939524096 cpu: 17.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.331213972083 + DIIS: error= 6.69D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.331213972083 IErMin= 1 ErrMin= 6.69D-04 + ErrMax= 6.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.69D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=6.52D-05 MaxDP=2.64D-03 OVMax= 4.24D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.50D-05 CP: 9.99D-01 + E= -210.331344449652 Delta-E= -0.000130477569 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.331344449652 IErMin= 2 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-06 BMatP= 1.83D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.229D-01 0.102D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.229D-01 0.102D+01 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.62D-05 MaxDP=5.07D-04 DE=-1.30D-04 OVMax= 1.71D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.25D-05 CP: 9.99D-01 1.16D+00 + E= -210.331351844556 Delta-E= -0.000007394904 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.331351844556 IErMin= 2 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-06 BMatP= 5.53D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.305D-01 0.446D+00 0.584D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.304D-01 0.446D+00 0.585D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=5.37D-06 MaxDP=3.91D-04 DE=-7.39D-06 OVMax= 9.66D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 5.00D-06 CP: 9.99D-01 1.18D+00 9.26D-01 + E= -210.331354948802 Delta-E= -0.000003104247 Rises=F Damp=F + DIIS: error= 3.57D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.331354948802 IErMin= 4 ErrMin= 3.57D-05 + ErrMax= 3.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-07 BMatP= 3.46D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.650D-02-0.472D-01 0.249D+00 0.805D+00 + Coeff: -0.650D-02-0.472D-01 0.249D+00 0.805D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=2.96D-06 MaxDP=1.11D-04 DE=-3.10D-06 OVMax= 3.86D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.51D-06 CP: 9.99D-01 1.20D+00 1.10D+00 1.03D+00 + E= -210.331355624551 Delta-E= -0.000000675748 Rises=F Damp=F + DIIS: error= 7.98D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.331355624551 IErMin= 5 ErrMin= 7.98D-06 + ErrMax= 7.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 5.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.212D-02-0.696D-01 0.795D-02 0.168D+00 0.892D+00 + Coeff: 0.212D-02-0.696D-01 0.795D-02 0.168D+00 0.892D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.21D-06 MaxDP=3.58D-05 DE=-6.76D-07 OVMax= 1.30D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.99D-07 CP: 9.99D-01 1.20D+00 1.17D+00 1.15D+00 1.21D+00 + E= -210.331355684559 Delta-E= -0.000000060009 Rises=F Damp=F + DIIS: error= 5.15D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.331355684559 IErMin= 6 ErrMin= 5.15D-06 + ErrMax= 5.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-09 BMatP= 2.88D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.167D-02-0.260D-01-0.212D-01-0.242D-01 0.420D+00 0.650D+00 + Coeff: 0.167D-02-0.260D-01-0.212D-01-0.242D-01 0.420D+00 0.650D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=3.70D-07 MaxDP=2.53D-05 DE=-6.00D-08 OVMax= 4.23D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.97D-07 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.36D+00 + CP: 9.98D-01 + E= -210.331355693566 Delta-E= -0.000000009006 Rises=F Damp=F + DIIS: error= 8.46D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.331355693566 IErMin= 7 ErrMin= 8.46D-07 + ErrMax= 8.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-10 BMatP= 8.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.526D-04 0.325D-02-0.428D-02-0.313D-01-0.189D-01 0.146D+00 + Coeff-Com: 0.905D+00 + Coeff: 0.526D-04 0.325D-02-0.428D-02-0.313D-01-0.189D-01 0.146D+00 + Coeff: 0.905D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=5.06D-06 DE=-9.01D-09 OVMax= 1.70D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 7.72D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.42D+00 + CP: 1.12D+00 1.19D+00 + E= -210.331355694404 Delta-E= -0.000000000838 Rises=F Damp=F + DIIS: error= 3.62D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.331355694404 IErMin= 8 ErrMin= 3.62D-07 + ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-11 BMatP= 4.76D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.465D-02 0.156D-02-0.873D-02-0.583D-01-0.308D-01 + Coeff-Com: 0.323D+00 0.768D+00 + Coeff: -0.188D-03 0.465D-02 0.156D-02-0.873D-02-0.583D-01-0.308D-01 + Coeff: 0.323D+00 0.768D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=5.19D-08 MaxDP=2.53D-06 DE=-8.38D-10 OVMax= 6.62D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.55D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.44D+00 + CP: 1.17D+00 1.31D+00 1.06D+00 + E= -210.331355694522 Delta-E= -0.000000000118 Rises=F Damp=F + DIIS: error= 1.07D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.331355694522 IErMin= 9 ErrMin= 1.07D-07 + ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-12 BMatP= 6.90D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.134D-04-0.727D-03 0.312D-03 0.275D-02 0.884D-02-0.104D-01 + Coeff-Com: -0.106D+00-0.896D-01 0.119D+01 + Coeff: 0.134D-04-0.727D-03 0.312D-03 0.275D-02 0.884D-02-0.104D-01 + Coeff: -0.106D+00-0.896D-01 0.119D+01 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=2.08D-08 MaxDP=8.11D-07 DE=-1.18D-10 OVMax= 2.96D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.96D-09 CP: 9.99D-01 1.21D+00 1.19D+00 1.18D+00 1.44D+00 + CP: 1.17D+00 1.35D+00 1.20D+00 1.41D+00 + E= -210.331355694537 Delta-E= -0.000000000015 Rises=F Damp=F + DIIS: error= 4.16D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.331355694537 IErMin=10 ErrMin= 4.16D-08 + ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-13 BMatP= 3.24D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.676D-03-0.911D-04 0.152D-02 0.863D-02 0.145D-02 + Coeff-Com: -0.594D-01-0.984D-01 0.247D+00 0.900D+00 + Coeff: 0.249D-04-0.676D-03-0.911D-04 0.152D-02 0.863D-02 0.145D-02 + Coeff: -0.594D-01-0.984D-01 0.247D+00 0.900D+00 + Gap= 0.375 Goal= None Shift= 0.000 + RMSDP=6.03D-09 MaxDP=2.11D-07 DE=-1.47D-11 OVMax= 9.48D-07 + + SCF Done: E(RwB97XD) = -210.331355695 A.U. after 10 cycles + NFock= 10 Conv=0.60D-08 -V/T= 2.0029 + KE= 2.097132232758D+02 PE=-7.520005123182D+02 EE= 2.019902084444D+02 + Leave Link 502 at Thu Aug 8 19:48:10 2024, MaxMem= 939524096 cpu: 499.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18879034D+02 + + Leave Link 801 at Thu Aug 8 19:48:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:48:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:48:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:49:03 2024, MaxMem= 939524096 cpu: 522.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.68D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.38D-02 5.05D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 7.88D-04 3.86D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.71D-06 4.85D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 6.96D-08 4.30D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.31D-10 3.25D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.99D-12 2.34D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.94D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 9.02D-16 3.45D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 2081.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 19:52:35 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 1432.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.73836373D-01 5.97734402D-02-4.24259211D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.031860702 0.016500167 0.001960393 + 2 1 -0.003707596 -0.000758838 -0.000439112 + 3 1 -0.004637693 -0.001448361 -0.000700575 + 4 7 0.032789130 -0.010732859 0.000545208 + 5 1 -0.001028451 -0.001604583 -0.000538144 + 6 1 -0.005044024 0.005278084 0.001173319 + 7 6 -0.017096191 0.012339693 0.002560314 + 8 1 -0.004817508 -0.002376775 0.000241332 + 9 1 -0.006746661 -0.003055921 -0.002023452 + 10 8 -0.019094060 -0.011834613 -0.001898106 + 11 1 -0.002477647 -0.002305995 -0.000881177 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.032789130 RMS 0.010500329 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.203924D+00 + 2 -0.156233D+00 0.806414D+00 + 3 -0.527656D-01 -0.237462D-01 0.637466D+00 + 4 -0.416639D-01 0.195404D-01 -0.168863D-01 0.326492D-01 + 5 0.140168D-01 -0.103992D+00 0.985536D-01 -0.183356D-01 0.127880D+00 + 6 -0.121048D-01 0.105947D+00 -0.273566D+00 0.167192D-01 -0.120728D+00 + 7 -0.641859D-01 0.396136D-01 0.642798D-01 0.625521D-02 -0.918541D-04 + 8 0.352282D-01 -0.105135D+00 -0.888859D-01 -0.301620D-02 0.834660D-02 + 9 0.595909D-01 -0.939336D-01 -0.250221D+00 0.767103D-02 -0.122066D-01 + 10 -0.769138D-01 0.689260D-01 0.116074D-01 -0.426777D-02 0.171586D-02 + 11 0.102420D+00 -0.563254D+00 -0.312218D-01 -0.149611D-02 -0.274165D-01 + 12 0.454718D-02 0.284595D-01 -0.117440D+00 -0.476217D-02 0.325208D-01 + 13 0.264228D-02 0.666442D-02 -0.352424D-02 0.154603D-01 0.462549D-02 + 14 -0.149294D-03 -0.282853D-01 0.467109D-01 0.270599D-02 -0.489151D-02 + 15 0.258223D-02 -0.134596D-01 -0.359604D-02 0.862900D-03 0.202361D-02 + 16 0.599336D-02 0.334502D-01 -0.336970D-03 -0.289663D-02 -0.112082D-02 + 17 0.557600D-02 0.127880D-02 -0.172509D-02 -0.106061D-02 -0.398553D-03 + 18 0.266840D-03 0.242200D-03 0.356999D-03 -0.271237D-03 0.219096D-03 + 19 -0.133856D-01 -0.109051D-01 0.321365D-04 0.284512D-03 0.971070D-05 + 20 -0.127109D-01 -0.288709D-01 -0.150695D-02 0.506236D-02 0.701751D-03 + 21 -0.199494D-02 -0.760473D-02 0.183719D-02 0.222542D-03 0.346520D-03 + 22 0.177182D-02 0.355336D-02 -0.335938D-03 -0.112230D-02 -0.251633D-03 + 23 0.111596D-04 0.893392D-03 0.370442D-03 -0.281906D-03 -0.173991D-04 + 24 -0.143849D-04 -0.386442D-03 -0.753775D-04 0.150544D-03 -0.109024D-03 + 25 0.170766D-02 0.401810D-02 0.810985D-03 -0.573472D-03 -0.420162D-04 + 26 -0.141885D-03 0.111124D-02 -0.315272D-03 -0.119462D-03 -0.413199D-04 + 27 0.345032D-03 0.187155D-02 0.619571D-04 -0.226618D-03 -0.589394D-04 + 28 -0.363512D-01 -0.352163D-01 -0.362837D-02 0.416039D-02 0.952732D-03 + 29 0.225328D-01 0.182139D-01 0.224733D-02 -0.458997D-02 -0.374395D-03 + 30 0.200387D-02 0.303918D-02 -0.355235D-02 -0.112619D-02 -0.580412D-03 + 31 0.164616D-01 0.265887D-01 0.747041D-03 -0.828562D-02 -0.147868D-02 + 32 -0.105502D-01 0.162563D-02 -0.481157D-03 0.159106D-02 0.203692D-03 + 33 -0.245643D-02 -0.429152D-03 0.872844D-02 -0.235368D-02 0.193629D-04 + 6 7 8 9 10 + 6 0.277921D+00 + 7 -0.268298D-02 0.482821D-01 + 8 0.110218D-01 -0.441548D-01 0.121736D+00 + 9 -0.149901D-01 -0.680142D-01 0.109568D+00 0.254208D+00 + 10 -0.242397D-02 0.228662D-01 0.165582D-01 0.459957D-02 0.150731D+00 + 11 0.503106D-02 0.482974D-02 -0.271911D-01 -0.376925D-02 -0.680738D-01 + 12 0.102527D-01 0.420822D-02 -0.309006D-01 0.767769D-02 -0.343420D-01 + 13 0.483853D-03 -0.114010D-01 -0.234389D-02 -0.251834D-02 -0.418307D-01 + 14 -0.162727D-02 -0.212350D-02 0.203504D-02 -0.680868D-04 -0.583928D-02 + 15 0.219038D-02 -0.100472D-02 -0.113699D-02 0.403146D-02 0.251304D-01 + 16 0.573034D-03 -0.647927D-03 -0.248152D-02 -0.152101D-02 -0.501637D-02 + 17 0.365528D-04 0.879723D-03 -0.528295D-03 0.174545D-03 0.318939D-02 + 18 -0.695424D-04 0.387708D-03 -0.496670D-03 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-0.933290D-04 -0.846006D-03 -0.109677D-02 + 33 -0.277379D-02 0.194191D-02 -0.157365D-03 -0.208280D-02 0.937964D-03 + 11 12 13 14 15 + 11 0.718014D+00 + 12 -0.133725D+00 0.458985D+00 + 13 -0.140614D-01 0.271243D-01 0.381888D-01 + 14 -0.926857D-01 0.105503D+00 0.651270D-02 0.123847D+00 + 15 0.163202D+00 -0.360920D+00 -0.263556D-01 -0.150462D+00 0.358433D+00 + 16 -0.189743D-01 0.680614D-02 -0.331220D-02 -0.971754D-03 -0.716925D-03 + 17 -0.537741D-02 0.365445D-03 -0.163804D-02 0.957236D-03 0.467533D-03 + 18 0.598749D-03 -0.431121D-03 0.557917D-02 -0.989645D-03 -0.161181D-02 + 19 0.192956D-01 -0.418598D-03 0.106915D-02 0.122628D-03 0.114786D-02 + 20 0.211750D-01 0.141991D-02 -0.451981D-03 0.775412D-03 0.815873D-03 + 21 0.365603D-02 0.729478D-03 0.987750D-03 0.111122D-02 0.195990D-02 + 22 -0.312062D-02 -0.553937D-03 -0.403032D-03 0.187739D-03 0.223539D-03 + 23 -0.635092D-03 -0.755019D-04 -0.277750D-04 0.147373D-03 0.153668D-03 + 24 0.251875D-03 0.433097D-03 -0.279656D-03 0.402866D-04 0.131707D-03 + 25 -0.259591D-02 -0.951095D-03 0.268045D-03 -0.164458D-03 -0.685242D-03 + 26 -0.404350D-03 -0.101736D-03 0.272947D-03 -0.822585D-04 -0.249837D-03 + 27 -0.131942D-02 0.193931D-03 -0.474653D-03 -0.965651D-04 -0.599774D-04 + 28 0.143585D-01 0.100451D-02 -0.695184D-03 0.580881D-03 -0.373864D-03 + 29 -0.213795D-01 -0.348015D-02 0.112929D-03 -0.132570D-02 -0.166976D-02 + 30 -0.300107D-02 0.365774D-02 -0.736720D-03 -0.611387D-03 -0.350279D-03 + 31 -0.325823D-01 -0.266254D-02 0.135070D-04 -0.861649D-03 -0.810630D-03 + 32 -0.845524D-03 0.145429D-04 0.334573D-03 -0.491430D-03 0.315565D-03 + 33 0.297058D-03 -0.313785D-02 -0.285885D-03 0.489526D-03 -0.208276D-03 + 16 17 18 19 20 + 16 0.262254D+00 + 17 0.102057D+00 0.125887D+00 + 18 0.249718D-01 0.186670D-01 0.524393D-01 + 19 -0.221973D+00 -0.905744D-01 -0.323359D-01 0.580728D+00 + 20 -0.852352D-01 -0.960209D-01 -0.160628D-01 -0.281202D-01 0.531051D+00 + 21 -0.261283D-01 -0.130680D-01 -0.505322D-01 0.495459D-02 -0.524143D-02 + 22 -0.110113D-01 0.100366D-01 -0.245932D-01 -0.942887D-01 0.419233D-01 + 23 -0.406365D-02 0.692493D-02 -0.113103D-01 0.358268D-01 -0.762390D-01 + 24 0.247227D-04 0.100975D-02 -0.348323D-02 -0.894374D-01 0.744189D-01 + 25 -0.185648D-01 0.277910D-02 0.262594D-01 -0.114828D+00 0.281378D-01 + 26 -0.714533D-02 0.370505D-02 0.114870D-01 0.199438D-01 -0.504042D-01 + 27 -0.264382D-02 0.757381D-03 0.242764D-02 0.111795D+00 -0.332664D-01 + 28 0.182037D-01 -0.259509D-01 -0.167217D-02 -0.100969D+00 0.405891D-01 + 29 -0.193103D-01 -0.381972D-01 -0.244018D-02 0.119607D-01 -0.283160D+00 + 30 -0.112631D-02 -0.652439D-02 -0.121314D-02 -0.265770D-03 -0.205342D-01 + 31 -0.230289D-01 -0.529374D-02 -0.572971D-03 0.361191D-02 0.366364D-01 + 32 0.379593D-02 0.176960D-02 0.856192D-04 0.418156D-01 -0.199579D-01 + 33 0.976543D-04 -0.160710D-03 0.223309D-02 0.446546D-02 -0.939078D-03 + 21 22 23 24 25 + 21 0.574917D+00 + 22 -0.885393D-01 0.974181D-01 + 23 0.706278D-01 -0.501997D-01 0.101424D+00 + 24 -0.232098D+00 0.100002D+00 -0.839824D-01 0.240464D+00 + 25 0.112470D+00 0.835229D-02 -0.309217D-02 -0.137009D-01 0.123957D+00 + 26 -0.291729D-01 -0.700052D-02 0.326510D-02 0.702767D-02 -0.327775D-01 + 27 -0.231028D+00 0.155561D-01 -0.225644D-02 -0.190131D-01 -0.125699D+00 + 28 0.132590D-02 0.149283D-02 0.238040D-01 0.211192D-02 0.126243D-02 + 29 -0.197135D-01 0.329375D-02 -0.317105D-01 0.258480D-02 0.272153D-02 + 30 -0.610015D-01 -0.656756D-03 0.231241D-01 0.143722D-01 0.104771D-03 + 31 0.711463D-02 -0.340413D-02 -0.248592D-02 0.201576D-02 -0.402775D-02 + 32 -0.149960D-02 0.146040D-02 -0.406047D-02 -0.882767D-03 0.125234D-02 + 33 -0.486560D-02 -0.116558D-02 0.350973D-02 -0.715155D-03 0.153869D-02 + 26 27 28 29 30 + 26 0.712372D-01 + 27 0.440767D-01 0.241711D+00 + 28 0.279352D-01 0.252675D-02 0.581263D+00 + 29 -0.244156D-01 -0.102642D-01 -0.107154D+00 0.431754D+00 + 30 -0.283911D-01 0.718829D-02 -0.309629D-02 0.382633D-01 0.291769D-01 + 31 -0.183064D-02 -0.346313D-02 -0.454157D+00 0.811449D-01 0.250481D-02 + 32 -0.390378D-02 0.574669D-03 0.589778D-01 -0.493442D-01 -0.520434D-02 + 33 -0.445128D-02 -0.143492D-02 0.854544D-03 -0.509398D-02 0.921426D-02 + 31 32 33 + 31 0.468734D+00 + 32 -0.984193D-01 0.750976D-01 + 33 -0.357465D-02 0.691590D-02 -0.495740D-02 + Leave Link 716 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 16 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000021425 + Cycle 3 NS= 96 Truncation Error = 0.000000024 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000194 at pt 34 + Maximum DWI gradient std dev = 0.001054187 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.331356 + Old End Point Energy = -210.331356 + Corrected End Point Energy = -210.331355 + Predictor End-Start Dist. = 0.077105 + Old End-Start Dist. = 0.077105 + New End-Start Dist. = 0.077086 + New End-Old End Dist. = 0.000103 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 16 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.410784 -0.482313 0.037470 + 2 1 1.500718 -1.014334 0.982892 + 3 1 1.712240 -1.015056 -0.865766 + 4 7 1.207110 0.781104 0.073607 + 5 1 1.277561 1.200632 -0.852831 + 6 1 -0.378843 1.064007 0.198598 + 7 6 -1.328393 0.552382 0.040823 + 8 1 -1.784425 0.996669 -0.846623 + 9 1 -1.887372 0.798361 0.946434 + 10 8 -1.134279 -0.801581 -0.089450 + 11 1 -0.191084 -0.995859 -0.098000 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.22084 + # OF POINTS ALONG THE PATH = 16 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 17 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.415930 -0.479875 0.037793 + 2 1 0 1.494184 -1.015728 0.982128 + 3 1 0 1.703680 -1.017780 -0.867104 + 4 7 0 1.211695 0.779804 0.073668 + 5 1 0 1.275868 1.197745 -0.853869 + 6 1 0 -0.388216 1.073664 0.200943 + 7 6 0 -1.331329 0.554288 0.041226 + 8 1 0 -1.793445 0.992236 -0.846258 + 9 1 0 -1.900199 0.792586 0.942641 + 10 8 0 -1.136631 -0.802960 -0.089675 + 11 1 0 -0.195757 -1.000057 -0.099711 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088591 0.000000 + 3 H 1.091320 1.861062 0.000000 + 4 N 1.276632 2.032002 2.087681 0.000000 + 5 H 1.905017 2.884096 2.256491 1.019372 0.000000 + 6 H 2.386429 2.918773 3.144979 1.631646 1.974133 + 7 C 2.935461 3.366566 3.536628 2.553209 2.830672 + 8 H 3.639883 4.264202 4.033669 3.149962 3.076195 + 9 H 3.665327 3.846218 4.420469 3.230969 3.671377 + 10 O 2.576082 2.848723 2.952611 2.836628 3.225983 + 11 H 1.699126 2.006620 2.048674 2.275716 2.750412 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088449 0.000000 + 8 H 1.754403 1.092235 0.000000 + 9 H 1.707400 1.092222 1.803169 0.000000 + 10 O 2.041151 1.377376 2.055857 2.048042 0.000000 + 11 H 2.104222 1.930123 2.660671 2.684249 0.961349 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8448576 4.8026094 3.7970372 + Leave Link 202 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.8244948253 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038348643 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.8206599610 Hartrees. + Leave Link 301 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 19:54:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001449 -0.000324 -0.000163 + Rot= 1.000000 0.000015 0.000020 -0.000051 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.404626476062 + Leave Link 401 at Thu Aug 8 19:55:01 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.332817595941 + DIIS: error= 6.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.332817595941 IErMin= 1 ErrMin= 6.63D-04 + ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-04 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.93D-01 WtEn= 6.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.600 Goal= None Shift= 0.000 + RMSDP=6.07D-05 MaxDP=2.41D-03 OVMax= 3.99D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 6.05D-05 CP: 9.99D-01 + E= -210.332931182406 Delta-E= -0.000113586465 Rises=F Damp=F + DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.332931182406 IErMin= 2 ErrMin= 1.04D-04 + ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-06 BMatP= 1.63D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 + Coeff-Com: -0.255D-01 0.103D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.255D-01 0.103D+01 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.50D-05 MaxDP=4.63D-04 DE=-1.14D-04 OVMax= 1.59D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.13D-05 CP: 9.99D-01 1.16D+00 + E= -210.332937460314 Delta-E= -0.000006277908 Rises=F Damp=F + DIIS: error= 9.91D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.332937460314 IErMin= 3 ErrMin= 9.91D-05 + ErrMax= 9.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-06 BMatP= 4.60D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.448D+00 0.583D+00 + Coeff: -0.305D-01 0.448D+00 0.583D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.84D-06 MaxDP=3.59D-04 DE=-6.28D-06 OVMax= 8.84D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.51D-06 CP: 9.99D-01 1.18D+00 9.23D-01 + E= -210.332940033536 Delta-E= -0.000002573222 Rises=F Damp=F + DIIS: error= 3.22D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.332940033536 IErMin= 4 ErrMin= 3.22D-05 + ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-07 BMatP= 2.88D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.603D-02-0.490D-01 0.246D+00 0.809D+00 + Coeff: -0.603D-02-0.490D-01 0.246D+00 0.809D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=2.68D-06 MaxDP=9.85D-05 DE=-2.57D-06 OVMax= 3.56D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.34D-06 CP: 9.99D-01 1.20D+00 1.10D+00 1.03D+00 + E= -210.332940587449 Delta-E= -0.000000553913 Rises=F Damp=F + DIIS: error= 7.09D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.332940587449 IErMin= 5 ErrMin= 7.09D-06 + ErrMax= 7.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-08 BMatP= 4.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.224D-02-0.684D-01 0.539D-02 0.162D+00 0.899D+00 + Coeff: 0.224D-02-0.684D-01 0.539D-02 0.162D+00 0.899D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=3.03D-05 DE=-5.54D-07 OVMax= 1.21D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.18D-07 CP: 9.99D-01 1.21D+00 1.16D+00 1.14D+00 1.21D+00 + E= -210.332940634530 Delta-E= -0.000000047081 Rises=F Damp=F + DIIS: error= 4.34D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.332940634530 IErMin= 6 ErrMin= 4.34D-06 + ErrMax= 4.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-09 BMatP= 2.21D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.254D-01-0.199D-01-0.195D-01 0.419D+00 0.645D+00 + Coeff: 0.159D-02-0.254D-01-0.199D-01-0.195D-01 0.419D+00 0.645D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=3.09D-07 MaxDP=2.13D-05 DE=-4.71D-08 OVMax= 3.64D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.72D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.16D+00 1.35D+00 + CP: 9.91D-01 + E= -210.332940641091 Delta-E= -0.000000006562 Rises=F Damp=F + DIIS: error= 7.58D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.332940641091 IErMin= 7 ErrMin= 7.58D-07 + ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 6.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.233D-04 0.345D-02-0.394D-02-0.305D-01-0.228D-01 0.147D+00 + Coeff-Com: 0.906D+00 + Coeff: 0.233D-04 0.345D-02-0.394D-02-0.305D-01-0.228D-01 0.147D+00 + Coeff: 0.906D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.40D-07 MaxDP=4.36D-06 DE=-6.56D-09 OVMax= 1.38D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 6.75D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.41D+00 + CP: 1.11D+00 1.19D+00 + E= -210.332940641698 Delta-E= -0.000000000607 Rises=F Damp=F + DIIS: error= 3.26D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.332940641698 IErMin= 8 ErrMin= 3.26D-07 + ErrMax= 3.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 3.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.172D-03 0.439D-02 0.131D-02-0.922D-02-0.553D-01-0.227D-01 + Coeff-Com: 0.330D+00 0.752D+00 + Coeff: -0.172D-03 0.439D-02 0.131D-02-0.922D-02-0.553D-01-0.227D-01 + Coeff: 0.330D+00 0.752D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.16D-08 MaxDP=1.94D-06 DE=-6.07D-10 OVMax= 5.16D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.13D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.43D+00 + CP: 1.16D+00 1.31D+00 1.04D+00 + E= -210.332940641781 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.07D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.332940641781 IErMin= 9 ErrMin= 8.07D-08 + ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 5.12D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.117D-05-0.355D-03 0.368D-03 0.185D-02 0.430D-02-0.119D-01 + Coeff-Com: -0.768D-01-0.241D-01 0.111D+01 + Coeff: 0.117D-05-0.355D-03 0.368D-03 0.185D-02 0.430D-02-0.119D-01 + Coeff: -0.768D-01-0.241D-01 0.111D+01 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=1.56D-08 MaxDP=5.90D-07 DE=-8.27D-11 OVMax= 2.17D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 7.03D-09 CP: 9.99D-01 1.21D+00 1.18D+00 1.17D+00 1.43D+00 + CP: 1.16D+00 1.34D+00 1.16D+00 1.34D+00 + E= -210.332940641789 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 3.24D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.332940641789 IErMin=10 ErrMin= 3.24D-08 + ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 2.22D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.222D-04-0.626D-03-0.420D-04 0.152D-02 0.818D-02-0.150D-03 + Coeff-Com: -0.599D-01-0.898D-01 0.267D+00 0.874D+00 + Coeff: 0.222D-04-0.626D-03-0.420D-04 0.152D-02 0.818D-02-0.150D-03 + Coeff: -0.599D-01-0.898D-01 0.267D+00 0.874D+00 + Gap= 0.376 Goal= None Shift= 0.000 + RMSDP=4.84D-09 MaxDP=1.58D-07 DE=-8.30D-12 OVMax= 8.08D-07 + + SCF Done: E(RwB97XD) = -210.332940642 A.U. after 10 cycles + NFock= 10 Conv=0.48D-08 -V/T= 2.0029 + KE= 2.097165189933D+02 PE=-7.517181679842D+02 EE= 2.018480483881D+02 + Leave Link 502 at Thu Aug 8 19:55:48 2024, MaxMem= 939524096 cpu: 453.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18515213D+02 + + Leave Link 801 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 19:55:49 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 19:56:43 2024, MaxMem= 939524096 cpu: 542.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.73D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.41D-02 5.01D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.07D-04 4.19D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 8.93D-06 5.19D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-08 4.60D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.40D-10 3.24D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.05D-12 2.38D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.99D-14 2.16D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.90D-16 3.15D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 2132.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:00:20 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 1392.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.72045138D-01 5.36001795D-02-4.26247088D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.030341376 0.012966469 0.001918528 + 2 1 -0.002936094 -0.000637167 -0.000367084 + 3 1 -0.004069119 -0.001284956 -0.000612606 + 4 7 0.031881959 -0.007681929 0.000312112 + 5 1 -0.000700077 -0.001341436 -0.000495841 + 6 1 -0.004482019 0.004562873 0.001209631 + 7 6 -0.018388948 0.010720939 0.002331583 + 8 1 -0.004328967 -0.002131655 0.000146846 + 9 1 -0.006248716 -0.002811928 -0.001862279 + 10 8 -0.018877433 -0.010385081 -0.001722727 + 11 1 -0.002191964 -0.001976127 -0.000858161 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.031881959 RMS 0.009923200 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.201511D+00 + 2 -0.153480D+00 0.823196D+00 + 3 -0.520209D-01 -0.232779D-01 0.636643D+00 + 4 -0.415686D-01 0.174788D-01 -0.141293D-01 0.320659D-01 + 5 0.125724D-01 -0.104986D+00 0.990559D-01 -0.169018D-01 0.128876D+00 + 6 -0.999025D-02 0.106275D+00 -0.273035D+00 0.142990D-01 -0.121285D+00 + 7 -0.629768D-01 0.374087D-01 0.611057D-01 0.637097D-02 0.210897D-04 + 8 0.335072D-01 -0.106388D+00 -0.897418D-01 -0.285544D-02 0.841551D-02 + 9 0.569984D-01 -0.947273D-01 -0.250534D+00 0.732818D-02 -0.123167D-01 + 10 -0.754528D-01 0.726595D-01 0.116691D-01 -0.454985D-02 0.160472D-02 + 11 0.103449D+00 -0.577943D+00 -0.316287D-01 -0.110274D-02 -0.275247D-01 + 12 0.427891D-02 0.283383D-01 -0.116710D+00 -0.479165D-02 0.326556D-01 + 13 0.275719D-02 0.665324D-02 -0.384482D-02 0.156584D-01 0.450796D-02 + 14 -0.231149D-04 -0.286147D-01 0.469412D-01 0.284217D-02 -0.487280D-02 + 15 0.265812D-02 -0.134930D-01 -0.381210D-02 0.792534D-03 0.202607D-02 + 16 0.513903D-02 0.311526D-01 -0.427476D-03 -0.254799D-02 -0.104194D-02 + 17 0.516978D-02 0.124752D-02 -0.163729D-02 -0.102410D-02 -0.371226D-03 + 18 0.208585D-03 0.239451D-03 0.297258D-03 -0.262615D-03 0.217078D-03 + 19 -0.125949D-01 -0.993616D-02 0.131845D-03 0.172872D-03 0.655718D-05 + 20 -0.116326D-01 -0.270967D-01 -0.140921D-02 0.473832D-02 0.598955D-03 + 21 -0.181150D-02 -0.723047D-02 0.176033D-02 0.170989D-03 0.320222D-03 + 22 0.163438D-02 0.331623D-02 -0.295339D-03 -0.106006D-02 -0.235780D-03 + 23 -0.161919D-04 0.811239D-03 0.373478D-03 -0.265820D-03 -0.106496D-04 + 24 -0.126536D-04 -0.381893D-03 -0.711741D-04 0.145993D-03 -0.107017D-03 + 25 0.155405D-02 0.372245D-02 0.761192D-03 -0.535240D-03 -0.299308D-04 + 26 -0.173523D-03 0.100697D-02 -0.321908D-03 -0.109371D-03 -0.336117D-04 + 27 0.316316D-03 0.181218D-02 0.588857D-04 -0.217243D-03 -0.555163D-04 + 28 -0.342679D-01 -0.333985D-01 -0.345556D-02 0.388654D-02 0.833419D-03 + 29 0.210701D-01 0.168446D-01 0.210917D-02 -0.430544D-02 -0.289008D-03 + 30 0.192529D-02 0.291967D-02 -0.352425D-02 -0.110137D-02 -0.582582D-03 + 31 0.142651D-01 0.244230D-01 0.505532D-03 -0.789301D-02 -0.133661D-02 + 32 -0.104430D-01 0.192108D-02 -0.462993D-03 0.150552D-02 0.197587D-03 + 33 -0.255032D-02 -0.474379D-03 0.892637D-02 -0.223450D-02 0.722496D-04 + 6 7 8 9 10 + 6 0.277362D+00 + 7 -0.240317D-02 0.464867D-01 + 8 0.111173D-01 -0.423857D-01 0.122985D+00 + 9 -0.150354D-01 -0.651494D-01 0.110556D+00 0.254505D+00 + 10 -0.251161D-02 0.233448D-01 0.161403D-01 0.444845D-02 0.147756D+00 + 11 0.513935D-02 0.535052D-02 -0.272682D-01 -0.382952D-02 -0.725038D-01 + 12 0.102852D-01 0.432557D-02 -0.310697D-01 0.770645D-02 -0.321583D-01 + 13 0.653647D-03 -0.115661D-01 -0.232020D-02 -0.241562D-02 -0.416162D-01 + 14 -0.159363D-02 -0.219800D-02 0.203992D-02 -0.399224D-04 -0.510356D-02 + 15 0.222338D-02 -0.962865D-03 -0.114548D-02 0.409496D-02 0.228133D-01 + 16 0.550929D-03 -0.510934D-03 -0.232759D-02 -0.142431D-02 -0.533237D-02 + 17 0.209307D-04 0.894792D-03 -0.472784D-03 0.176723D-03 0.265007D-02 + 18 -0.609097D-04 0.381890D-03 -0.468752D-03 -0.109568D-03 0.183985D-02 + 19 -0.104967D-03 0.113052D-02 0.584687D-03 0.127111D-03 -0.393288D-01 + 20 0.629812D-03 0.910212D-03 0.804822D-03 0.200368D-03 -0.247591D-01 + 21 -0.286003D-03 0.116337D-02 0.532830D-03 0.355886D-03 -0.109085D-01 + 22 0.758020D-04 0.417762D-03 0.128722D-03 -0.180429D-04 0.571041D-03 + 23 -0.240645D-03 0.116041D-03 0.173347D-04 0.827287D-04 0.301311D-03 + 24 -0.105452D-04 0.981356D-04 0.273338D-04 -0.783965D-05 -0.973933D-03 + 25 0.112581D-03 -0.132662D-03 -0.209675D-03 -0.245782D-03 0.224221D-02 + 26 -0.517123D-04 -0.139189D-04 -0.525522D-04 0.148339D-03 0.737416D-03 + 27 0.150153D-04 -0.226505D-03 -0.148484D-04 -0.579540D-04 0.242252D-02 + 28 0.754224D-03 0.258360D-02 0.998230D-03 0.133295D-03 -0.160543D-01 + 29 -0.101484D-02 -0.875711D-03 0.236882D-04 0.614847D-03 0.917271D-02 + 30 0.131252D-02 -0.179286D-03 0.438488D-03 0.118522D-02 0.240819D-02 + 31 -0.143617D-02 -0.514778D-02 -0.126055D-02 0.217755D-03 0.842027D-02 + 32 0.100345D-02 0.771934D-03 -0.105585D-03 -0.865991D-03 -0.899624D-03 + 33 -0.276985D-02 0.184658D-02 -0.231810D-03 -0.210332D-02 0.950901D-03 + 11 12 13 14 15 + 11 0.731753D+00 + 12 -0.133113D+00 0.458789D+00 + 13 -0.130790D-01 0.252980D-01 0.377363D-01 + 14 -0.921796D-01 0.105036D+00 0.550749D-02 0.123628D+00 + 15 0.163033D+00 -0.361655D+00 -0.242491D-01 -0.150285D+00 0.359305D+00 + 16 -0.177618D-01 0.651201D-02 -0.324270D-02 -0.889877D-03 -0.544689D-03 + 17 -0.492515D-02 0.286786D-03 -0.150000D-02 0.946987D-03 0.456735D-03 + 18 0.544722D-03 -0.244019D-03 0.535827D-02 -0.977739D-03 -0.159579D-02 + 19 0.181293D-01 -0.407805D-03 0.984790D-03 0.882290D-04 0.106090D-02 + 20 0.199612D-01 0.131026D-02 -0.480873D-03 0.769643D-03 0.794236D-03 + 21 0.345890D-02 0.833746D-03 0.917362D-03 0.108215D-02 0.190651D-02 + 22 -0.292326D-02 -0.519432D-03 -0.396841D-03 0.181685D-03 0.218343D-03 + 23 -0.582360D-03 -0.598278D-04 -0.337214D-04 0.142022D-03 0.149503D-03 + 24 0.263137D-03 0.403914D-03 -0.266625D-03 0.412756D-04 0.128341D-03 + 25 -0.236832D-02 -0.949618D-03 0.292632D-03 -0.157414D-03 -0.666580D-03 + 26 -0.336514D-03 -0.114708D-03 0.286805D-03 -0.833083D-04 -0.253754D-03 + 27 -0.128280D-02 0.161085D-03 -0.457698D-03 -0.968064D-04 -0.607253D-04 + 28 0.135826D-01 0.902419D-03 -0.657556D-03 0.569535D-03 -0.355914D-03 + 29 -0.200725D-01 -0.331173D-02 0.149588D-03 -0.128595D-02 -0.159894D-02 + 30 -0.291550D-02 0.354567D-02 -0.695938D-03 -0.609079D-03 -0.333223D-03 + 31 -0.307725D-01 -0.249013D-02 0.500918D-04 -0.817144D-03 -0.764037D-03 + 32 -0.882798D-03 0.421769D-04 0.308717D-03 -0.490074D-03 0.316286D-03 + 33 0.329760D-03 -0.311596D-02 -0.297487D-03 0.502024D-03 -0.200895D-03 + 16 17 18 19 20 + 16 0.264319D+00 + 17 0.105734D+00 0.127372D+00 + 18 0.262984D-01 0.194156D-01 0.525338D-01 + 19 -0.225421D+00 -0.936845D-01 -0.332041D-01 0.586728D+00 + 20 -0.899351D-01 -0.990660D-01 -0.168275D-01 -0.222026D-01 0.526571D+00 + 21 -0.274868D-01 -0.139151D-01 -0.510193D-01 0.569534D-02 -0.518322D-02 + 22 -0.107388D-01 0.998034D-02 -0.245957D-01 -0.959231D-01 0.413431D-01 + 23 -0.412304D-02 0.704403D-02 -0.115592D-01 0.354530D-01 -0.751836D-01 + 24 0.615347D-04 0.972020D-03 -0.340602D-02 -0.905118D-01 0.733977D-01 + 25 -0.181822D-01 0.271482D-02 0.261580D-01 -0.117669D+00 0.270818D-01 + 26 -0.722730D-02 0.373348D-02 0.117300D-01 0.190787D-01 -0.497911D-01 + 27 -0.277659D-02 0.816168D-03 0.270431D-02 0.113172D+00 -0.318783D-01 + 28 0.176906D-01 -0.257248D-01 -0.159145D-02 -0.101003D+00 0.409080D-01 + 29 -0.170900D-01 -0.374172D-01 -0.239657D-02 0.106079D-01 -0.278229D+00 + 30 -0.871108D-03 -0.647570D-02 -0.129091D-02 -0.442988D-03 -0.201070D-01 + 31 -0.211723D-01 -0.521004D-02 -0.591209D-03 0.292304D-02 0.340288D-01 + 32 0.351040D-02 0.190789D-02 0.828799D-04 0.418749D-01 -0.193395D-01 + 33 0.108105D-03 -0.116927D-03 0.219119D-02 0.448477D-02 -0.927251D-03 + 21 22 23 24 25 + 21 0.573154D+00 + 22 -0.896101D-01 0.987903D-01 + 23 0.695316D-01 -0.499012D-01 0.100338D+00 + 24 -0.231856D+00 0.101017D+00 -0.827744D-01 0.240521D+00 + 25 0.113692D+00 0.856370D-02 -0.298775D-02 -0.136990D-01 0.126602D+00 + 26 -0.276809D-01 -0.694409D-02 0.318358D-02 0.692067D-02 -0.320474D-01 + 27 -0.229235D+00 0.157307D-01 -0.209267D-02 -0.192696D-01 -0.127051D+00 + 28 0.144894D-02 0.130830D-02 0.238375D-01 0.215247D-02 0.996792D-03 + 29 -0.194371D-01 0.361472D-02 -0.316800D-01 0.253142D-02 0.305393D-02 + 30 -0.604775D-01 -0.840968D-03 0.230550D-01 0.142656D-01 0.344345D-03 + 31 0.672842D-02 -0.316671D-02 -0.238020D-02 0.198865D-02 -0.373226D-02 + 32 -0.147906D-02 0.143946D-02 -0.407994D-02 -0.890231D-03 0.122747D-02 + 33 -0.513654D-02 -0.116256D-02 0.353449D-02 -0.697753D-03 0.154358D-02 + 26 27 28 29 30 + 26 0.706637D-01 + 27 0.423477D-01 0.240032D+00 + 28 0.281241D-01 0.248438D-02 0.587789D+00 + 29 -0.243386D-01 -0.101362D-01 -0.111263D+00 0.426687D+00 + 30 -0.282341D-01 0.706915D-02 -0.406066D-02 0.379247D-01 0.284216D-01 + 31 -0.171138D-02 -0.339639D-02 -0.462272D+00 0.858653D-01 0.351450D-02 + 32 -0.395205D-02 0.581043D-03 0.615329D-01 -0.502435D-01 -0.541386D-02 + 33 -0.448964D-02 -0.141738D-02 0.158785D-02 -0.528481D-02 0.982614D-02 + 31 32 33 + 31 0.477726D+00 + 32 -0.100829D+00 0.750669D-01 + 33 -0.427692D-02 0.708629D-02 -0.550202D-02 + Leave Link 716 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 17 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000020963 + Cycle 3 NS= 96 Truncation Error = 0.000000027 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000115 at pt 34 + Maximum DWI gradient std dev = 0.000937998 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.332941 + Old End Point Energy = -210.332941 + Corrected End Point Energy = -210.332940 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077085 + New End-Old End Dist. = 0.000091 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 17 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.415930 -0.479881 0.037792 + 2 1 1.494188 -1.015721 0.982119 + 3 1 1.703677 -1.017767 -0.867090 + 4 7 1.211695 0.779806 0.073668 + 5 1 1.275868 1.197744 -0.853863 + 6 1 -0.388208 1.073673 0.200947 + 7 6 -1.331331 0.554288 0.041226 + 8 1 -1.793438 0.992234 -0.846254 + 9 1 -1.900185 0.792586 0.942631 + 10 8 -1.136633 -0.802959 -0.089675 + 11 1 -0.195733 -1.000062 -0.099712 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.29792 + # OF POINTS ALONG THE PATH = 17 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 18 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.421215 -0.477824 0.038131 + 2 1 0 1.488724 -1.016973 0.981442 + 3 1 0 1.695628 -1.020372 -0.868349 + 4 7 0 1.216516 0.778823 0.073701 + 5 1 0 1.274701 1.195143 -0.854898 + 6 1 0 -0.397299 1.082637 0.203533 + 7 6 0 -1.334711 0.556065 0.041623 + 8 1 0 -1.802161 0.987971 -0.846051 + 9 1 0 -1.913014 0.786869 0.938870 + 10 8 0 -1.139145 -0.804263 -0.089894 + 11 1 0 -0.200223 -1.003886 -0.101516 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088611 0.000000 + 3 H 1.091498 1.861330 0.000000 + 4 N 1.273706 2.030510 2.086650 0.000000 + 5 H 1.902047 2.882951 2.255186 1.019316 0.000000 + 6 H 2.401955 2.927557 3.154666 1.647288 1.982048 + 7 C 2.943478 3.365931 3.534990 2.561134 2.832172 + 8 H 3.649724 4.264910 4.033418 3.162610 3.083842 + 9 H 3.678024 3.850647 4.422042 3.246928 3.680464 + 10 O 2.584259 2.845822 2.947649 2.842897 3.226376 + 11 H 1.710352 2.006368 2.045130 2.283835 2.752946 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087305 0.000000 + 8 H 1.756197 1.092254 0.000000 + 9 H 1.710436 1.092134 1.799631 0.000000 + 10 O 2.048615 1.380592 2.055107 2.046687 0.000000 + 11 H 2.117893 1.934166 2.662336 2.687538 0.959979 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8379217 4.7760014 3.7796905 + Leave Link 202 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.6627951281 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038411704 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.6589539577 Hartrees. + Leave Link 301 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.15D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:02:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001370 -0.000311 -0.000158 + Rot= 1.000000 0.000009 0.000022 -0.000054 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.406086564636 + Leave Link 401 at Thu Aug 8 20:02:42 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.334299288326 + DIIS: error= 6.42D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.334299288326 IErMin= 1 ErrMin= 6.42D-04 + ErrMax= 6.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.43D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.42D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.599 Goal= None Shift= 0.000 + RMSDP=5.63D-05 MaxDP=2.18D-03 OVMax= 3.74D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.61D-05 CP: 9.99D-01 + E= -210.334397714052 Delta-E= -0.000098425725 Rises=F Damp=F + DIIS: error= 9.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.334397714052 IErMin= 2 ErrMin= 9.50D-05 + ErrMax= 9.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.43D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.284D-01 0.103D+01 + Coeff: -0.284D-01 0.103D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.38D-05 MaxDP=4.08D-04 DE=-9.84D-05 OVMax= 1.47D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.02D-05 CP: 9.99D-01 1.16D+00 + E= -210.334403134441 Delta-E= -0.000005420389 Rises=F Damp=F + DIIS: error= 8.91D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.334403134441 IErMin= 3 ErrMin= 8.91D-05 + ErrMax= 8.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 3.79D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.442D+00 0.589D+00 + Coeff: -0.305D-01 0.442D+00 0.589D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=4.33D-06 MaxDP=3.23D-04 DE=-5.42D-06 OVMax= 8.02D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 4.04D-06 CP: 9.99D-01 1.19D+00 9.28D-01 + E= -210.334405168329 Delta-E= -0.000002033888 Rises=F Damp=F + DIIS: error= 2.91D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.334405168329 IErMin= 4 ErrMin= 2.91D-05 + ErrMax= 2.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 2.28D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.567D-02-0.510D-01 0.252D+00 0.804D+00 + Coeff: -0.567D-02-0.510D-01 0.252D+00 0.804D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=9.02D-05 DE=-2.03D-06 OVMax= 3.30D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.20D-06 CP: 9.99D-01 1.21D+00 1.11D+00 1.01D+00 + E= -210.334405628190 Delta-E= -0.000000459861 Rises=F Damp=F + DIIS: error= 6.24D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.334405628190 IErMin= 5 ErrMin= 6.24D-06 + ErrMax= 6.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 3.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D-02-0.674D-01 0.414D-02 0.157D+00 0.904D+00 + Coeff: 0.234D-02-0.674D-01 0.414D-02 0.157D+00 0.904D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.61D-05 DE=-4.60D-07 OVMax= 1.14D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 4.48D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.13D+00 1.22D+00 + E= -210.334405665449 Delta-E= -0.000000037259 Rises=F Damp=F + DIIS: error= 3.73D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.334405665449 IErMin= 6 ErrMin= 3.73D-06 + ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.72D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.250D-01-0.192D-01-0.143D-01 0.418D+00 0.639D+00 + Coeff: 0.154D-02-0.250D-01-0.192D-01-0.143D-01 0.418D+00 0.639D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=2.59D-07 MaxDP=1.81D-05 DE=-3.73D-08 OVMax= 3.19D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.52D-07 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.34D+00 + CP: 9.86D-01 + E= -210.334405670294 Delta-E= -0.000000004845 Rises=F Damp=F + DIIS: error= 6.63D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.334405670294 IErMin= 7 ErrMin= 6.63D-07 + ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-10 BMatP= 4.95D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.256D-05 0.369D-02-0.377D-02-0.294D-01-0.279D-01 0.149D+00 + Coeff-Com: 0.909D+00 + Coeff: -0.256D-05 0.369D-02-0.377D-02-0.294D-01-0.279D-01 0.149D+00 + Coeff: 0.909D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.21D-07 MaxDP=3.64D-06 DE=-4.85D-09 OVMax= 1.05D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.91D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.40D+00 + CP: 1.11D+00 1.19D+00 + E= -210.334405670746 Delta-E= -0.000000000452 Rises=F Damp=F + DIIS: error= 2.88D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.334405670746 IErMin= 8 ErrMin= 2.88D-07 + ErrMax= 2.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 2.88D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.160D-03 0.414D-02 0.107D-02-0.948D-02-0.530D-01-0.150D-01 + Coeff-Com: 0.332D+00 0.741D+00 + Coeff: -0.160D-03 0.414D-02 0.107D-02-0.948D-02-0.530D-01-0.150D-01 + Coeff: 0.332D+00 0.741D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=3.34D-08 MaxDP=1.47D-06 DE=-4.52D-10 OVMax= 3.68D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.77D-08 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.41D+00 + CP: 1.15D+00 1.29D+00 1.02D+00 + E= -210.334405670799 Delta-E= -0.000000000053 Rises=F Damp=F + DIIS: error= 6.73D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.334405670799 IErMin= 9 ErrMin= 6.73D-08 + ErrMax= 6.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-12 BMatP= 3.71D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.804D-05-0.650D-04 0.406D-03 0.105D-02 0.596D-03-0.123D-01 + Coeff-Com: -0.491D-01 0.286D-01 0.103D+01 + Coeff: -0.804D-05-0.650D-04 0.406D-03 0.105D-02 0.596D-03-0.123D-01 + Coeff: -0.491D-01 0.286D-01 0.103D+01 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.69D-07 DE=-5.32D-11 OVMax= 1.38D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.28D-09 CP: 9.99D-01 1.21D+00 1.18D+00 1.15D+00 1.42D+00 + CP: 1.16D+00 1.32D+00 1.13D+00 1.27D+00 + E= -210.334405670797 Delta-E= 0.000000000002 Rises=F Damp=F + DIIS: error= 2.27D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -210.334405670799 IErMin=10 ErrMin= 2.27D-08 + ErrMax= 2.27D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-13 BMatP= 1.43D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.174D-04-0.504D-03 0.127D-04 0.131D-02 0.673D-02-0.154D-02 + Coeff-Com: -0.518D-01-0.712D-01 0.257D+00 0.860D+00 + Coeff: 0.174D-04-0.504D-03 0.127D-04 0.131D-02 0.673D-02-0.154D-02 + Coeff: -0.518D-01-0.712D-01 0.257D+00 0.860D+00 + Gap= 0.377 Goal= None Shift= 0.000 + RMSDP=3.48D-09 MaxDP=1.41D-07 DE= 1.93D-12 OVMax= 5.57D-07 + + SCF Done: E(RwB97XD) = -210.334405671 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0029 + KE= 2.097171531495D+02 PE=-7.514001951345D+02 EE= 2.016896823564D+02 + Leave Link 502 at Thu Aug 8 20:03:34 2024, MaxMem= 939524096 cpu: 500.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18216047D+02 + + Leave Link 801 at Thu Aug 8 20:03:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:03:35 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:03:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:04:31 2024, MaxMem= 939524096 cpu: 556.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.77D-02 1.05D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.43D-02 4.96D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.26D-04 4.45D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-06 5.45D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.27D-08 4.82D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.49D-10 3.21D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.10D-12 2.41D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.04D-14 2.32D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.14D-16 3.37D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 2097.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 2.7 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:08:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 1478.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.69337933D-01 4.79655000D-02-4.28195280D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.028712770 0.010025853 0.001847244 + 2 1 -0.002202005 -0.000520726 -0.000293944 + 3 1 -0.003502668 -0.001127585 -0.000526054 + 4 7 0.030998633 -0.005208413 0.000114402 + 5 1 -0.000405969 -0.001114076 -0.000455911 + 6 1 -0.004072013 0.003884928 0.001220448 + 7 6 -0.019365554 0.009158060 0.002118757 + 8 1 -0.003848790 -0.001875690 0.000059002 + 9 1 -0.005763804 -0.002558118 -0.001701501 + 10 8 -0.018598961 -0.009034829 -0.001546324 + 11 1 -0.001951640 -0.001629404 -0.000836118 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030998633 RMS 0.009425453 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.199443D+00 + 2 -0.150509D+00 0.837356D+00 + 3 -0.511057D-01 -0.228388D-01 0.636028D+00 + 4 -0.415369D-01 0.155255D-01 -0.116197D-01 0.315893D-01 + 5 0.111977D-01 -0.105866D+00 0.994942D-01 -0.155283D-01 0.129742D+00 + 6 -0.809873D-02 0.106543D+00 -0.272560D+00 0.121115D-01 -0.121757D+00 + 7 -0.618477D-01 0.352729D-01 0.580292D-01 0.648060D-02 0.118585D-03 + 8 0.318209D-01 -0.107527D+00 -0.905486D-01 -0.270319D-02 0.847555D-02 + 9 0.544781D-01 -0.954733D-01 -0.250850D+00 0.699576D-02 -0.124171D-01 + 10 -0.741209D-01 0.758262D-01 0.117023D-01 -0.483854D-02 0.150342D-02 + 11 0.104140D+00 -0.590209D+00 -0.319384D-01 -0.738703D-03 -0.275978D-01 + 12 0.400281D-02 0.282708D-01 -0.116105D+00 -0.481120D-02 0.327690D-01 + 13 0.285701D-02 0.663703D-02 -0.414851D-02 0.158320D-01 0.439092D-02 + 14 0.102233D-03 -0.288862D-01 0.471317D-01 0.296508D-02 -0.486043D-02 + 15 0.272502D-02 -0.135187D-01 -0.400301D-02 0.721172D-03 0.202386D-02 + 16 0.434904D-02 0.290850D-01 -0.510423D-03 -0.221375D-02 -0.963868D-03 + 17 0.479390D-02 0.118598D-02 -0.155929D-02 -0.991118D-03 -0.347411D-03 + 18 0.158944D-03 0.233818D-03 0.247822D-03 -0.254843D-03 0.214952D-03 + 19 -0.118699D-01 -0.906493D-02 0.224420D-03 0.784399D-04 0.516364D-05 + 20 -0.106705D-01 -0.254746D-01 -0.131985D-02 0.443949D-02 0.507817D-03 + 21 -0.165319D-02 -0.689594D-02 0.168202D-02 0.128070D-03 0.296825D-03 + 22 0.151083D-02 0.309592D-02 -0.260112D-03 -0.100142D-02 -0.221145D-03 + 23 -0.415901D-04 0.736302D-03 0.374633D-03 -0.251135D-03 -0.503334D-05 + 24 -0.110628D-04 -0.374303D-03 -0.669617D-04 0.141265D-03 -0.105136D-03 + 25 0.141790D-02 0.344776D-02 0.716996D-03 -0.500043D-03 -0.191757D-04 + 26 -0.202133D-03 0.912213D-03 -0.326939D-03 -0.100715D-03 -0.268105D-04 + 27 0.290993D-03 0.175645D-02 0.569659D-04 -0.208704D-03 -0.521810D-04 + 28 -0.323366D-01 -0.316839D-01 -0.328964D-02 0.363774D-02 0.724492D-03 + 29 0.197632D-01 0.156206D-01 0.197668D-02 -0.404840D-02 -0.216389D-03 + 30 0.186259D-02 0.280027D-02 -0.349288D-02 -0.107442D-02 -0.582226D-03 + 31 0.121341D-01 0.223678D-01 0.261128D-03 -0.752750D-02 -0.120782D-02 + 32 -0.103946D-01 0.215087D-02 -0.445242D-03 0.143144D-02 0.194571D-03 + 33 -0.264988D-02 -0.502909D-03 0.906255D-02 -0.212889D-02 0.114935D-03 + 6 7 8 9 10 + 6 0.276869D+00 + 7 -0.214617D-02 0.448210D-01 + 8 0.112020D-01 -0.406328D-01 0.124120D+00 + 9 -0.150768D-01 -0.623504D-01 0.111476D+00 0.254812D+00 + 10 -0.258849D-02 0.238234D-01 0.157306D-01 0.429765D-02 0.144106D+00 + 11 0.523287D-02 0.580228D-02 -0.273373D-01 -0.388306D-02 -0.761880D-01 + 12 0.103054D-01 0.441915D-02 -0.312148D-01 0.772798D-02 -0.299811D-01 + 13 0.808388D-03 -0.117153D-01 -0.229363D-02 -0.230980D-02 -0.413845D-01 + 14 -0.156069D-02 -0.226229D-02 0.204515D-02 -0.121345D-04 -0.440260D-02 + 15 0.225127D-02 -0.918624D-03 -0.115199D-02 0.415123D-02 0.205861D-01 + 16 0.534663D-03 -0.433532D-03 -0.219179D-02 -0.134507D-02 -0.463139D-02 + 17 0.803850D-05 0.914959D-03 -0.421720D-03 0.179685D-03 0.203475D-02 + 18 -0.532405D-04 0.377301D-03 -0.442122D-03 -0.103117D-03 0.166700D-02 + 19 -0.109456D-03 0.107005D-02 0.548385D-03 0.955919D-04 -0.375153D-01 + 20 0.655182D-03 0.711813D-03 0.672543D-03 0.110020D-03 -0.227040D-01 + 21 -0.273867D-03 0.109696D-02 0.507126D-03 0.332583D-03 -0.102251D-01 + 22 0.691424D-04 0.427148D-03 0.138404D-03 -0.162200D-04 0.361485D-03 + 23 -0.240905D-03 0.125480D-03 0.259000D-04 0.864141D-04 0.198499D-03 + 24 -0.108748D-04 0.963590D-04 0.270643D-04 -0.100333D-04 -0.972484D-03 + 25 0.107271D-03 -0.883545D-04 -0.184937D-03 -0.227888D-03 0.187683D-02 + 26 -0.530421D-04 0.849820D-05 -0.390983D-04 0.155027D-03 0.575749D-03 + 27 0.132176D-04 -0.208852D-03 -0.113542D-04 -0.528566D-04 0.231428D-02 + 28 0.777558D-03 0.243198D-02 0.883189D-03 0.493329D-04 -0.151789D-01 + 29 -0.102799D-02 -0.772625D-03 0.977338D-04 0.662953D-03 0.818127D-02 + 30 0.129776D-02 -0.156749D-03 0.455026D-03 0.118681D-02 0.223936D-02 + 31 -0.146565D-02 -0.496931D-02 -0.111515D-02 0.332938D-03 0.750218D-02 + 32 0.999110D-03 0.713213D-03 -0.111989D-03 -0.885007D-03 -0.755924D-03 + 33 -0.276222D-02 0.176188D-02 -0.298902D-03 -0.211860D-02 0.960455D-03 + 11 12 13 14 15 + 11 0.743053D+00 + 12 -0.132580D+00 0.458754D+00 + 13 -0.121297D-01 0.235236D-01 0.373168D-01 + 14 -0.916555D-01 0.104558D+00 0.454481D-02 0.123346D+00 + 15 0.162820D+00 -0.362364D+00 -0.222172D-01 -0.150058D+00 0.360136D+00 + 16 -0.168722D-01 0.616932D-02 -0.319739D-02 -0.812778D-03 -0.382218D-03 + 17 -0.446364D-02 0.244463D-03 -0.136559D-02 0.932385D-03 0.438635D-03 + 18 0.520672D-03 -0.898202D-04 0.515496D-02 -0.965569D-03 -0.157818D-02 + 19 0.171009D-01 -0.377939D-03 0.906251D-03 0.582797D-04 0.984944D-03 + 20 0.188177D-01 0.121377D-02 -0.510822D-03 0.766262D-03 0.779867D-03 + 21 0.328655D-02 0.917352D-03 0.849789D-03 0.105481D-02 0.185500D-02 + 22 -0.273247D-02 -0.487060D-03 -0.389082D-03 0.175734D-03 0.212209D-03 + 23 -0.530007D-03 -0.461528D-04 -0.382458D-04 0.136815D-03 0.145177D-03 + 24 0.270341D-03 0.377170D-03 -0.254431D-03 0.423268D-04 0.124970D-03 + 25 -0.215033D-02 -0.941806D-03 0.315032D-03 -0.151170D-03 -0.649459D-03 + 26 -0.271542D-03 -0.124843D-03 0.300086D-03 -0.845868D-04 -0.257361D-03 + 27 -0.124650D-02 0.131109D-03 -0.440901D-03 -0.970455D-04 -0.618710D-04 + 28 0.128592D-01 0.803887D-03 -0.626808D-03 0.560254D-03 -0.336909D-03 + 29 -0.188735D-01 -0.315334D-02 0.187714D-03 -0.124961D-02 -0.153504D-02 + 30 -0.282869D-02 0.343956D-02 -0.659083D-03 -0.607206D-03 -0.317878D-03 + 31 -0.290911D-01 -0.231975D-02 0.859631D-04 -0.777554D-03 -0.725045D-03 + 32 -0.932810D-03 0.626045D-04 0.277448D-03 -0.490184D-03 0.314031D-03 + 33 0.346341D-03 -0.309434D-02 -0.306881D-03 0.513866D-03 -0.193487D-03 + 16 17 18 19 20 + 16 0.264524D+00 + 17 0.109026D+00 0.128641D+00 + 18 0.275954D-01 0.201163D-01 0.526610D-01 + 19 -0.227761D+00 -0.963371D-01 -0.340194D-01 0.591511D+00 + 20 -0.939537D-01 -0.101740D+00 -0.175413D-01 -0.170011D-01 0.522107D+00 + 21 -0.287188D-01 -0.147105D-01 -0.515191D-01 0.625727D-02 -0.520016D-02 + 22 -0.104703D-01 0.990214D-02 -0.245701D-01 -0.973483D-01 0.407762D-01 + 23 -0.416812D-02 0.714176D-02 -0.117875D-01 0.350719D-01 -0.741889D-01 + 24 0.100501D-03 0.938402D-03 -0.333557D-02 -0.914651D-01 0.724645D-01 + 25 -0.178207D-01 0.263548D-02 0.260186D-01 -0.120383D+00 0.260916D-01 + 26 -0.729894D-02 0.374705D-02 0.119462D-01 0.182494D-01 -0.491930D-01 + 27 -0.291132D-02 0.868669D-03 0.297399D-02 0.114495D+00 -0.305508D-01 + 28 0.171792D-01 -0.254843D-01 -0.151799D-02 -0.101033D+00 0.411880D-01 + 29 -0.151322D-01 -0.366861D-01 -0.236328D-02 0.948241D-02 -0.273530D+00 + 30 -0.647873D-03 -0.644275D-02 -0.135529D-02 -0.585558D-03 -0.197058D-01 + 31 -0.195242D-01 -0.512860D-02 -0.609859D-03 0.234556D-02 0.316331D-01 + 32 0.328303D-02 0.201114D-02 0.677780D-04 0.418867D-01 -0.187444D-01 + 33 0.115824D-03 -0.816425D-04 0.215150D-02 0.450006D-02 -0.905433D-03 + 21 22 23 24 25 + 21 0.571640D+00 + 22 -0.905646D-01 0.999703D-01 + 23 0.685264D-01 -0.495867D-01 0.993222D-01 + 24 -0.231718D+00 0.101900D+00 -0.816696D-01 0.240663D+00 + 25 0.114883D+00 0.875313D-02 -0.288499D-02 -0.136803D-01 0.129148D+00 + 26 -0.262553D-01 -0.688926D-02 0.311122D-02 0.682277D-02 -0.313550D-01 + 27 -0.227533D+00 0.158973D-01 -0.193872D-02 -0.195102D-01 -0.128344D+00 + 28 0.157410D-02 0.113632D-02 0.238548D-01 0.218341D-02 0.745616D-03 + 29 -0.191493D-01 0.391998D-02 -0.316584D-01 0.248019D-02 0.336392D-02 + 30 -0.599942D-01 -0.102015D-02 0.229943D-01 0.141658D-01 0.571682D-03 + 31 0.637291D-02 -0.295011D-02 -0.227987D-02 0.196210D-02 -0.346368D-02 + 32 -0.146053D-02 0.142123D-02 -0.409182D-02 -0.896636D-03 0.120690D-02 + 33 -0.538982D-02 -0.116009D-02 0.355583D-02 -0.679999D-03 0.154660D-02 + 26 27 28 29 30 + 26 0.701054D-01 + 27 0.407003D-01 0.238429D+00 + 28 0.283120D-01 0.245038D-02 0.593340D+00 + 29 -0.242637D-01 -0.100140D-01 -0.114933D+00 0.421845D+00 + 30 -0.280813D-01 0.695331D-02 -0.508058D-02 0.376167D-01 0.277830D-01 + 31 -0.159970D-02 -0.333402D-02 -0.469295D+00 0.899878D-01 0.455078D-02 + 32 -0.399716D-02 0.585188D-03 0.637195D-01 -0.510858D-01 -0.561831D-02 + 33 -0.452552D-02 -0.140053D-02 0.238645D-02 -0.549358D-02 0.103340D-01 + 31 32 33 + 31 0.485662D+00 + 32 -0.102789D+00 0.750976D-01 + 33 -0.502553D-02 0.727702D-02 -0.590905D-02 + Leave Link 716 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 18 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000020296 + Cycle 3 NS= 96 Truncation Error = 0.000000028 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000067 at pt 34 + Maximum DWI gradient std dev = 0.000891780 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.334406 + Old End Point Energy = -210.334406 + Corrected End Point Energy = -210.334405 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077084 + New End-Old End Dist. = 0.000086 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 18 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.421214 -0.477829 0.038130 + 2 1 1.488729 -1.016966 0.981435 + 3 1 1.695626 -1.020358 -0.868335 + 4 7 1.216517 0.778824 0.073701 + 5 1 1.274701 1.195142 -0.854891 + 6 1 -0.397302 1.082645 0.203536 + 7 6 -1.334712 0.556065 0.041623 + 8 1 -1.802153 0.987970 -0.846047 + 9 1 -1.912998 0.786870 0.938861 + 10 8 -1.139146 -0.804261 -0.089894 + 11 1 -0.200200 -1.003888 -0.101516 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.37500 + # OF POINTS ALONG THE PATH = 18 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 19 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.426588 -0.476125 0.038480 + 2 1 0 1.484467 -1.018051 0.980865 + 3 1 0 1.688234 -1.022811 -0.869493 + 4 7 0 1.221567 0.778128 0.073707 + 5 1 0 1.274075 1.192820 -0.855915 + 6 1 0 -0.406246 1.090830 0.206331 + 7 6 0 -1.338516 0.557684 0.042011 + 8 1 0 -1.810472 0.983966 -0.846019 + 9 1 0 -1.925733 0.781295 0.935168 + 10 8 0 -1.141809 -0.805479 -0.090105 + 11 1 0 -0.204516 -1.007209 -0.103411 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088634 0.000000 + 3 H 1.091669 1.861551 0.000000 + 4 N 1.271386 2.029362 2.085854 0.000000 + 5 H 1.899626 2.882009 2.254048 1.019276 0.000000 + 6 H 2.417189 2.936338 3.164131 1.662873 1.990540 + 7 C 2.952046 3.366545 3.534123 2.569752 2.834661 + 8 H 3.659612 4.266404 4.033442 3.175142 3.091625 + 9 H 3.690963 3.856060 4.424066 3.263070 3.690001 + 10 O 2.592619 2.844204 2.943438 2.849595 3.227407 + 11 H 1.721245 2.007096 2.041967 2.291836 2.755471 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086450 0.000000 + 8 H 1.758041 1.092271 0.000000 + 9 H 1.713434 1.092042 1.796383 0.000000 + 10 O 2.055460 1.383605 2.054417 2.045378 0.000000 + 11 H 2.130353 1.938040 2.663709 2.690722 0.958849 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8290401 4.7479767 3.7613176 + Leave Link 202 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.4874568032 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038475701 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.4836092331 Hartrees. + Leave Link 301 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:10:33 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001282 -0.000291 -0.000152 + Rot= 1.000000 0.000004 0.000024 -0.000057 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.407546445091 + Leave Link 401 at Thu Aug 8 20:10:35 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.335674564561 + DIIS: error= 6.07D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.335674564561 IErMin= 1 ErrMin= 6.07D-04 + ErrMax= 6.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.22D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 6.07D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.598 Goal= None Shift= 0.000 + RMSDP=5.17D-05 MaxDP=1.94D-03 OVMax= 3.48D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 5.15D-05 CP: 9.99D-01 + E= -210.335759020931 Delta-E= -0.000084456370 Rises=F Damp=F + DIIS: error= 8.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.335759020931 IErMin= 2 ErrMin= 8.59D-05 + ErrMax= 8.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 1.22D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.103D+01 + Coeff: -0.314D-01 0.103D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.26D-05 MaxDP=3.67D-04 DE=-8.45D-05 OVMax= 1.34D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 9.11D-06 CP: 9.99D-01 1.17D+00 + E= -210.335763722456 Delta-E= -0.000004701525 Rises=F Damp=F + DIIS: error= 7.95D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.335763722456 IErMin= 3 ErrMin= 7.95D-05 + ErrMax= 7.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 3.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-01 0.431D+00 0.600D+00 + Coeff: -0.304D-01 0.431D+00 0.600D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.85D-06 MaxDP=2.85D-04 DE=-4.70D-06 OVMax= 7.22D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.59D-06 CP: 9.99D-01 1.19D+00 9.38D-01 + E= -210.335765275621 Delta-E= -0.000001553165 Rises=F Damp=F + DIIS: error= 2.61D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.335765275621 IErMin= 4 ErrMin= 2.61D-05 + ErrMax= 2.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.540D-02-0.530D-01 0.264D+00 0.794D+00 + Coeff: -0.540D-02-0.530D-01 0.264D+00 0.794D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.18D-06 MaxDP=8.40D-05 DE=-1.55D-06 OVMax= 3.05D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.09D-06 CP: 9.99D-01 1.21D+00 1.12D+00 9.98D-01 + E= -210.335765657630 Delta-E= -0.000000382008 Rises=F Damp=F + DIIS: error= 5.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.335765657630 IErMin= 5 ErrMin= 5.91D-06 + ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-08 BMatP= 3.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.241D-02-0.667D-01 0.402D-02 0.154D+00 0.906D+00 + Coeff: 0.241D-02-0.667D-01 0.402D-02 0.154D+00 0.906D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=8.35D-07 MaxDP=2.32D-05 DE=-3.82D-07 OVMax= 1.09D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.90D-07 CP: 9.99D-01 1.21D+00 1.17D+00 1.11D+00 1.21D+00 + E= -210.335765687397 Delta-E= -0.000000029767 Rises=F Damp=F + DIIS: error= 3.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.335765687397 IErMin= 6 ErrMin= 3.29D-06 + ErrMax= 3.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-09 BMatP= 1.37D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.248D-01-0.189D-01-0.862D-02 0.417D+00 0.634D+00 + Coeff: 0.152D-02-0.248D-01-0.189D-01-0.862D-02 0.417D+00 0.634D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.20D-07 MaxDP=1.55D-05 DE=-2.98D-08 OVMax= 2.86D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 9.99D-01 1.21D+00 1.19D+00 1.13D+00 1.33D+00 + CP: 9.84D-01 + E= -210.335765691064 Delta-E= -0.000000003667 Rises=F Damp=F + DIIS: error= 5.73D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.335765691064 IErMin= 7 ErrMin= 5.73D-07 + ErrMax= 5.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 3.83D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-04 0.393D-02-0.372D-02-0.283D-01-0.334D-01 0.151D+00 + Coeff-Com: 0.911D+00 + Coeff: -0.243D-04 0.393D-02-0.372D-02-0.283D-01-0.334D-01 0.151D+00 + Coeff: 0.911D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.06D-07 MaxDP=2.99D-06 DE=-3.67D-09 OVMax= 9.20D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 5.23D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.14D+00 1.39D+00 + CP: 1.11D+00 1.19D+00 + E= -210.335765691409 Delta-E= -0.000000000345 Rises=F Damp=F + DIIS: error= 2.44D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.335765691409 IErMin= 8 ErrMin= 2.44D-07 + ErrMax= 2.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-11 BMatP= 2.30D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.152D-03 0.395D-02 0.871D-03-0.956D-02-0.515D-01-0.906D-02 + Coeff-Com: 0.328D+00 0.738D+00 + Coeff: -0.152D-03 0.395D-02 0.871D-03-0.956D-02-0.515D-01-0.906D-02 + Coeff: 0.328D+00 0.738D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.74D-08 MaxDP=1.18D-06 DE=-3.45D-10 OVMax= 2.47D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.50D-08 CP: 9.99D-01 1.21D+00 1.19D+00 1.14D+00 1.40D+00 + CP: 1.15D+00 1.28D+00 1.03D+00 + E= -210.335765691442 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 5.18D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.335765691442 IErMin= 9 ErrMin= 5.18D-08 + ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-13 BMatP= 2.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.144D-04 0.133D-03 0.429D-03 0.491D-03-0.221D-02-0.121D-01 + Coeff-Com: -0.273D-01 0.655D-01 0.975D+00 + Coeff: -0.144D-04 0.133D-03 0.429D-03 0.491D-03-0.221D-02-0.121D-01 + Coeff: -0.273D-01 0.655D-01 0.975D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=8.68D-09 MaxDP=3.86D-07 DE=-3.25D-11 OVMax= 6.74D-07 + + SCF Done: E(RwB97XD) = -210.335765691 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0030 + KE= 2.097156423536D+02 PE=-7.510529346272D+02 EE= 2.015179173491D+02 + Leave Link 502 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 441.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17998283D+02 + + Leave Link 801 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:11:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:12:13 2024, MaxMem= 939524096 cpu: 514.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.80D-02 1.04D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.45D-02 4.91D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.44D-04 4.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.31D-06 5.66D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.40D-08 5.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.57D-10 3.17D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.15D-12 2.45D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.06D-14 2.40D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.45D-16 2.94D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.44D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:15:44 2024, MaxMem= 939524096 cpu: 2081.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:15:45 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:15:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 1478.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.66023276D-01 4.28679223D-02-4.30107062D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.027037896 0.007665766 0.001753573 + 2 1 -0.001523367 -0.000410810 -0.000223466 + 3 1 -0.002956035 -0.000980124 -0.000442350 + 4 7 0.030140494 -0.003290071 -0.000050322 + 5 1 -0.000149438 -0.000922400 -0.000417556 + 6 1 -0.003736060 0.003275542 0.001217552 + 7 6 -0.020087131 0.007670968 0.001918372 + 8 1 -0.003394191 -0.001619417 -0.000020711 + 9 1 -0.005308746 -0.002305408 -0.001547161 + 10 8 -0.018277588 -0.007804710 -0.001372147 + 11 1 -0.001745833 -0.001279335 -0.000815784 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.030140494 RMS 0.008995087 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.197610D+00 + 2 -0.147447D+00 0.849055D+00 + 3 -0.500384D-01 -0.224389D-01 0.635594D+00 + 4 -0.415680D-01 0.137154D-01 -0.939579D-02 0.312138D-01 + 5 0.992538D-02 -0.106628D+00 0.998662D-01 -0.142508D-01 0.130477D+00 + 6 -0.645331D-02 0.106750D+00 -0.272148D+00 0.101869D-01 -0.122145D+00 + 7 -0.608015D-01 0.332543D-01 0.550916D-01 0.658556D-02 0.200697D-03 + 8 0.302113D-01 -0.108542D+00 -0.912898D-01 -0.255962D-02 0.852729D-02 + 9 0.520577D-01 -0.961552D-01 -0.251138D+00 0.667796D-02 -0.125079D-01 + 10 -0.729497D-01 0.784557D-01 0.116954D-01 -0.510718D-02 0.142019D-02 + 11 0.104504D+00 -0.600259D+00 -0.321656D-01 -0.406926D-03 -0.276408D-01 + 12 0.372270D-02 0.282457D-01 -0.115632D+00 -0.482393D-02 0.328622D-01 + 13 0.294098D-02 0.661982D-02 -0.442791D-02 0.159845D-01 0.427738D-02 + 14 0.228029D-03 -0.291021D-01 0.472871D-01 0.307336D-02 -0.485360D-02 + 15 0.278051D-02 -0.135396D-01 -0.416925D-02 0.651103D-03 0.201820D-02 + 16 0.368047D-02 0.272026D-01 -0.575946D-03 -0.192765D-02 -0.895882D-03 + 17 0.444738D-02 0.112668D-02 -0.148897D-02 -0.959233D-03 -0.325922D-03 + 18 0.118727D-03 0.230772D-03 0.209039D-03 -0.246315D-03 0.213084D-03 + 19 -0.112227D-01 -0.829480D-02 0.305247D-03 0.840055D-05 0.699310D-05 + 20 -0.982102D-02 -0.239558D-01 -0.123304D-02 0.416596D-02 0.428402D-03 + 21 -0.151913D-02 -0.659639D-02 0.160303D-02 0.938645D-04 0.276282D-03 + 22 0.140031D-02 0.289352D-02 -0.229863D-03 -0.947029D-03 -0.207812D-03 + 23 -0.637061D-04 0.666911D-03 0.373725D-03 -0.237746D-03 0.000000D+00 + 24 -0.959200D-05 -0.363543D-03 -0.628785D-04 0.136126D-03 -0.103415D-03 + 25 0.129800D-02 0.319614D-02 0.677946D-03 -0.468533D-03 -0.982162D-05 + 26 -0.226317D-03 0.824883D-03 -0.330860D-03 -0.933208D-04 -0.209014D-04 + 27 0.269303D-03 0.170352D-02 0.559625D-04 -0.200824D-03 -0.489876D-04 + 28 -0.305963D-01 -0.301190D-01 -0.313711D-02 0.341634D-02 0.627066D-03 + 29 0.185957D-01 0.145162D-01 0.185041D-02 -0.381663D-02 -0.155606D-03 + 30 0.181415D-02 0.268282D-02 -0.345749D-02 -0.104516D-02 -0.579311D-03 + 31 0.102085D-01 0.205230D-01 0.347623D-04 -0.719019D-02 -0.109336D-02 + 32 -0.103542D-01 0.229773D-02 -0.430282D-03 0.136960D-02 0.193414D-03 + 33 -0.274264D-02 -0.519059D-03 0.914544D-02 -0.203398D-02 0.148489D-03 + 6 7 8 9 10 + 6 0.276451D+00 + 7 -0.191422D-02 0.432855D-01 + 8 0.112758D-01 -0.389416D-01 0.125132D+00 + 9 -0.151156D-01 -0.596542D-01 0.112314D+00 0.255098D+00 + 10 -0.265261D-02 0.242677D-01 0.153296D-01 0.414366D-02 0.141239D+00 + 11 0.531396D-02 0.619229D-02 -0.273989D-01 -0.393048D-02 -0.794499D-01 + 12 0.103150D-01 0.449309D-02 -0.313374D-01 0.774410D-02 -0.279090D-01 + 13 0.945070D-03 -0.118500D-01 -0.226616D-02 -0.220361D-02 -0.411718D-01 + 14 -0.152947D-02 -0.231599D-02 0.205058D-02 0.148874D-04 -0.374076D-02 + 15 0.227421D-02 -0.873409D-03 -0.115678D-02 0.420060D-02 0.184704D-01 + 16 0.521574D-03 -0.367504D-03 -0.206638D-02 -0.127157D-02 -0.460053D-02 + 17 -0.220387D-05 0.933287D-03 -0.375901D-03 0.181768D-03 0.158413D-02 + 18 -0.464631D-04 0.371581D-03 -0.416862D-03 -0.971982D-04 0.153597D-02 + 19 -0.112926D-03 0.100750D-02 0.514766D-03 0.660353D-04 -0.357242D-01 + 20 0.670110D-03 0.536467D-03 0.553347D-03 0.313195D-04 -0.208128D-01 + 21 -0.262271D-03 0.103370D-02 0.481670D-03 0.311171D-03 -0.958227D-02 + 22 0.641204D-04 0.434358D-03 0.146219D-03 -0.152832D-04 0.178597D-03 + 23 -0.240116D-03 0.133518D-03 0.333275D-04 0.893135D-04 0.106542D-03 + 24 -0.111856D-04 0.950048D-04 0.265908D-04 -0.119957D-04 -0.965970D-03 + 25 0.102822D-03 -0.487240D-04 -0.162805D-03 -0.212165D-03 0.154971D-02 + 26 -0.537095D-04 0.288237D-04 -0.268555D-04 0.160623D-03 0.427482D-03 + 27 0.118560D-04 -0.192466D-03 -0.788734D-05 -0.483051D-04 0.220650D-02 + 28 0.793429D-03 0.229377D-02 0.778983D-03 -0.268003D-04 -0.143558D-01 + 29 -0.103435D-02 -0.682064D-03 0.161264D-03 0.704898D-03 0.730944D-02 + 30 0.128253D-02 -0.136611D-03 0.469812D-03 0.118595D-02 0.208965D-02 + 31 -0.148089D-02 -0.480666D-02 -0.984330D-03 0.438320D-03 0.667390D-02 + 32 0.995026D-03 0.660247D-03 -0.114082D-03 -0.903248D-03 -0.629649D-03 + 33 -0.275073D-02 0.168591D-02 -0.359106D-03 -0.212885D-02 0.968273D-03 + 11 12 13 14 15 + 11 0.752184D+00 + 12 -0.132093D+00 0.458876D+00 + 13 -0.112213D-01 0.218140D-01 0.369295D-01 + 14 -0.911257D-01 0.104074D+00 0.363265D-02 0.123014D+00 + 15 0.162565D+00 -0.363039D+00 -0.202671D-01 -0.149788D+00 0.360918D+00 + 16 -0.159207D-01 0.588250D-02 -0.313330D-02 -0.743922D-03 -0.247265D-03 + 17 -0.406260D-02 0.212835D-03 -0.123871D-02 0.914274D-03 0.416869D-03 + 18 0.501121D-03 0.326811D-04 0.496306D-02 -0.952310D-03 -0.155771D-02 + 19 0.161542D-01 -0.346260D-03 0.823782D-03 0.325488D-04 0.922442D-03 + 20 0.177036D-01 0.112919D-02 -0.539527D-03 0.767454D-03 0.772042D-03 + 21 0.313256D-02 0.979835D-03 0.784454D-03 0.102922D-02 0.180544D-02 + 22 -0.255506D-02 -0.458508D-03 -0.380147D-03 0.169866D-03 0.205427D-03 + 23 -0.478525D-03 -0.349435D-04 -0.416153D-04 0.131683D-03 0.140786D-03 + 24 0.272708D-03 0.352440D-03 -0.243123D-03 0.434340D-04 0.121629D-03 + 25 -0.194958D-02 -0.930155D-03 0.335499D-03 -0.145664D-03 -0.633644D-03 + 26 -0.209442D-03 -0.132758D-03 0.312467D-03 -0.861012D-04 -0.260444D-03 + 27 -0.120987D-02 0.104173D-03 -0.424400D-03 -0.972805D-04 -0.632775D-04 + 28 0.122191D-01 0.715588D-03 -0.604387D-03 0.552282D-03 -0.317524D-03 + 29 -0.177642D-01 -0.300426D-02 0.226952D-03 -0.121643D-02 -0.147747D-02 + 30 -0.274314D-02 0.333956D-02 -0.625503D-03 -0.605433D-03 -0.304117D-03 + 31 -0.275663D-01 -0.216006D-02 0.125397D-03 -0.742401D-03 -0.690946D-03 + 32 -0.948929D-03 0.783542D-04 0.238050D-03 -0.494073D-03 0.310277D-03 + 33 0.357020D-03 -0.307247D-02 -0.314988D-03 0.524371D-03 -0.186122D-03 + 16 17 18 19 20 + 16 0.265029D+00 + 17 0.111783D+00 0.129787D+00 + 18 0.288163D-01 0.208091D-01 0.528094D-01 + 19 -0.229586D+00 -0.986076D-01 -0.348049D-01 0.595385D+00 + 20 -0.974219D-01 -0.104093D+00 -0.182268D-01 -0.124195D-01 0.517865D+00 + 21 -0.298835D-01 -0.154703D-01 -0.520128D-01 0.668175D-02 -0.524664D-02 + 22 -0.102302D-01 0.981620D-02 -0.245290D-01 -0.985474D-01 0.402220D-01 + 23 -0.421124D-02 0.722290D-02 -0.119947D-01 0.346912D-01 -0.732745D-01 + 24 0.134312D-03 0.911924D-03 -0.327691D-02 -0.922808D-01 0.716278D-01 + 25 -0.175054D-01 0.255166D-02 0.258580D-01 -0.122946D+00 0.251775D-01 + 26 -0.737246D-02 0.374986D-02 0.121372D-01 0.174729D-01 -0.486258D-01 + 27 -0.304522D-02 0.914562D-03 0.323297D-02 0.115751D+00 -0.293065D-01 + 28 0.167043D-01 -0.252501D-01 -0.145394D-02 -0.101061D+00 0.414284D-01 + 29 -0.134282D-01 -0.360323D-01 -0.234269D-02 0.856328D-02 -0.269150D+00 + 30 -0.452476D-03 -0.642940D-02 -0.140680D-02 -0.697319D-03 -0.193338D-01 + 31 -0.180631D-01 -0.506006D-02 -0.629426D-03 0.186264D-02 0.294845D-01 + 32 0.307490D-02 0.208889D-02 0.421335D-04 0.418861D-01 -0.182197D-01 + 33 0.121269D-03 -0.561931D-04 0.211384D-02 0.451548D-02 -0.883740D-03 + 21 22 23 24 25 + 21 0.570367D+00 + 22 -0.913818D-01 0.100948D+00 + 23 0.676247D-01 -0.492588D-01 0.983897D-01 + 24 -0.231677D+00 0.102639D+00 -0.806794D-01 0.240883D+00 + 25 0.116019D+00 0.892056D-02 -0.278625D-02 -0.136464D-01 0.131578D+00 + 26 -0.249210D-01 -0.683899D-02 0.304743D-02 0.673403D-02 -0.307107D-01 + 27 -0.225940D+00 0.160568D-01 -0.179559D-02 -0.197304D-01 -0.129567D+00 + 28 0.170138D-02 0.977290D-03 0.238563D-01 0.220611D-02 0.508164D-03 + 29 -0.188606D-01 0.420582D-02 -0.316429D-01 0.243126D-02 0.364850D-02 + 30 -0.595550D-01 -0.119231D-02 0.229428D-01 0.140752D-01 0.783678D-03 + 31 0.605277D-02 -0.275453D-02 -0.218813D-02 0.193567D-02 -0.322160D-02 + 32 -0.144958D-02 0.140710D-02 -0.409544D-02 -0.901394D-03 0.119100D-02 + 33 -0.561965D-02 -0.115833D-02 0.357345D-02 -0.662506D-03 0.154872D-02 + 26 27 28 29 30 + 26 0.695719D-01 + 27 0.391578D-01 0.236919D+00 + 28 0.284992D-01 0.242339D-02 0.598064D+00 + 29 -0.241864D-01 -0.989737D-02 -0.118133D+00 0.417314D+00 + 30 -0.279328D-01 0.684232D-02 -0.616059D-02 0.373493D-01 0.272547D-01 + 31 -0.149911D-02 -0.327691D-02 -0.475346D+00 0.935104D-01 0.562250D-02 + 32 -0.403853D-02 0.587656D-03 0.655410D-01 -0.518437D-01 -0.582092D-02 + 33 -0.455810D-02 -0.138468D-02 0.325607D-02 -0.571910D-02 0.107432D-01 + 31 32 33 + 31 0.492512D+00 + 32 -0.104384D+00 0.751744D-01 + 33 -0.584579D-02 0.749197D-02 -0.619744D-02 + Leave Link 716 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 19 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000019184 + Cycle 3 NS= 96 Truncation Error = 0.000000027 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000053 at pt 34 + Maximum DWI gradient std dev = 0.000827568 at pt 71 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.335766 + Old End Point Energy = -210.335766 + Corrected End Point Energy = -210.335765 + Predictor End-Start Dist. = 0.077104 + Old End-Start Dist. = 0.077104 + New End-Start Dist. = 0.077085 + New End-Old End Dist. = 0.000079 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 19 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.426587 -0.476130 0.038479 + 2 1 1.484473 -1.018045 0.980859 + 3 1 1.688233 -1.022798 -0.869480 + 4 7 1.221567 0.778129 0.073707 + 5 1 1.274075 1.192819 -0.855909 + 6 1 -0.406249 1.090836 0.206334 + 7 6 -1.338518 0.557684 0.042011 + 8 1 -1.810464 0.983966 -0.846016 + 9 1 -1.925719 0.781296 0.935160 + 10 8 -1.141810 -0.805478 -0.090105 + 11 1 -0.204496 -1.007209 -0.103411 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07708 + NET REACTION COORDINATE UP TO THIS POINT = 1.45209 + # OF POINTS ALONG THE PATH = 19 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 20 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.432000 -0.474736 0.038834 + 2 1 0 1.481491 -1.018943 0.980410 + 3 1 0 1.681615 -1.025075 -0.870516 + 4 7 0 1.226828 0.777678 0.073687 + 5 1 0 1.273987 1.190759 -0.856912 + 6 1 0 -0.415065 1.098199 0.209310 + 7 6 0 -1.342719 0.559123 0.042386 + 8 1 0 -1.818302 0.980295 -0.846167 + 9 1 0 -1.938290 0.775932 0.931567 + 10 8 0 -1.144613 -0.806602 -0.090304 + 11 1 0 -0.208637 -1.009921 -0.105395 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088658 0.000000 + 3 H 1.091832 1.861724 0.000000 + 4 N 1.269587 2.028509 2.085250 0.000000 + 5 H 1.897683 2.881248 2.253057 1.019251 0.000000 + 6 H 2.432044 2.945133 3.173387 1.678374 1.999573 + 7 C 2.961072 3.368434 3.534074 2.579015 2.838107 + 8 H 3.669442 4.268720 4.033798 3.187475 3.099461 + 9 H 3.704052 3.862495 4.426606 3.279319 3.699927 + 10 O 2.601105 2.843930 2.940072 2.856670 3.229050 + 11 H 1.731738 2.008877 2.039288 2.299595 2.757887 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085822 0.000000 + 8 H 1.759832 1.092287 0.000000 + 9 H 1.716312 1.091949 1.793460 0.000000 + 10 O 2.061619 1.386383 2.053822 2.044152 0.000000 + 11 H 2.141453 1.941618 2.664719 2.693744 0.957923 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8190467 4.7187349 3.7421035 + Leave Link 202 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.3016256051 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038539917 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.2977716134 Hartrees. + Leave Link 301 at Thu Aug 8 20:18:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:18:14 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:18:14 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001184 -0.000265 -0.000144 + Rot= 1.000000 -0.000002 0.000026 -0.000060 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.408999320973 + Leave Link 401 at Thu Aug 8 20:18:16 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.336957545850 + DIIS: error= 5.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.336957545850 IErMin= 1 ErrMin= 5.63D-04 + ErrMax= 5.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 1.02D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.597 Goal= None Shift= 0.000 + RMSDP=4.71D-05 MaxDP=1.71D-03 OVMax= 3.22D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.69D-05 CP: 1.00D+00 + E= -210.337029113707 Delta-E= -0.000071567857 Rises=F Damp=F + DIIS: error= 7.79D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.337029113707 IErMin= 2 ErrMin= 7.79D-05 + ErrMax= 7.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 1.02D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.342D-01 0.103D+01 + Coeff: -0.342D-01 0.103D+01 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=3.27D-04 DE=-7.16D-05 OVMax= 1.21D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 8.13D-06 CP: 9.99D-01 1.17D+00 + E= -210.337033166452 Delta-E= -0.000004052746 Rises=F Damp=F + DIIS: error= 6.96D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.337033166452 IErMin= 3 ErrMin= 6.96D-05 + ErrMax= 6.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 2.51D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-01 0.418D+00 0.613D+00 + Coeff: -0.305D-01 0.418D+00 0.613D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=3.41D-06 MaxDP=2.49D-04 DE=-4.05D-06 OVMax= 6.47D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 3.18D-06 CP: 9.99D-01 1.19D+00 9.49D-01 + E= -210.337034337924 Delta-E= -0.000001171472 Rises=F Damp=F + DIIS: error= 2.31D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.337034337924 IErMin= 4 ErrMin= 2.31D-05 + ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.31D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.520D-02-0.548D-01 0.276D+00 0.784D+00 + Coeff: -0.520D-02-0.548D-01 0.276D+00 0.784D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.96D-06 MaxDP=7.80D-05 DE=-1.17D-06 OVMax= 2.80D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 9.88D-07 CP: 9.99D-01 1.21D+00 1.13D+00 9.83D-01 + E= -210.337034652252 Delta-E= -0.000000314328 Rises=F Damp=F + DIIS: error= 5.73D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.337034652252 IErMin= 5 ErrMin= 5.73D-06 + ErrMax= 5.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 2.59D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.247D-02-0.666D-01 0.506D-02 0.157D+00 0.902D+00 + Coeff: 0.247D-02-0.666D-01 0.506D-02 0.157D+00 0.902D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=7.37D-07 MaxDP=2.04D-05 DE=-3.14D-07 OVMax= 1.04D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.43D-07 CP: 9.99D-01 1.21D+00 1.19D+00 1.10D+00 1.20D+00 + E= -210.337034676288 Delta-E= -0.000000024036 Rises=F Damp=F + DIIS: error= 3.00D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.337034676288 IErMin= 6 ErrMin= 3.00D-06 + ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.12D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.250D-01-0.187D-01-0.266D-02 0.416D+00 0.629D+00 + Coeff: 0.152D-02-0.250D-01-0.187D-01-0.266D-02 0.416D+00 0.629D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=1.91D-07 MaxDP=1.35D-05 DE=-2.40D-08 OVMax= 2.62D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.20D-07 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.31D+00 + CP: 9.84D-01 + E= -210.337034679184 Delta-E= -0.000000002897 Rises=F Damp=F + DIIS: error= 4.91D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.337034679184 IErMin= 7 ErrMin= 4.91D-07 + ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 3.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.410D-04 0.417D-02-0.375D-02-0.278D-01-0.385D-01 0.152D+00 + Coeff-Com: 0.914D+00 + Coeff: -0.410D-04 0.417D-02-0.375D-02-0.278D-01-0.385D-01 0.152D+00 + Coeff: 0.914D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=9.49D-08 MaxDP=2.43D-06 DE=-2.90D-09 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.72D-08 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.37D+00 + CP: 1.12D+00 1.18D+00 + E= -210.337034679468 Delta-E= -0.000000000284 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.337034679468 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.87D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.151D-03 0.385D-02 0.756D-03-0.958D-02-0.512D-01-0.678D-02 + Coeff-Com: 0.318D+00 0.745D+00 + Coeff: -0.151D-03 0.385D-02 0.756D-03-0.958D-02-0.512D-01-0.678D-02 + Coeff: 0.318D+00 0.745D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=2.37D-08 MaxDP=9.85D-07 DE=-2.84D-10 OVMax= 2.54D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.33D-08 CP: 9.99D-01 1.21D+00 1.20D+00 1.12D+00 1.38D+00 + CP: 1.15D+00 1.27D+00 1.05D+00 + E= -210.337034679493 Delta-E= -0.000000000024 Rises=F Damp=F + DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.337034679493 IErMin= 9 ErrMin= 4.84D-08 + ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.20D-13 BMatP= 1.96D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-04 0.180D-03 0.452D-03 0.430D-03-0.335D-02-0.124D-01 + Coeff-Com: -0.205D-01 0.763D-01 0.959D+00 + Coeff: -0.164D-04 0.180D-03 0.452D-03 0.430D-03-0.335D-02-0.124D-01 + Coeff: -0.205D-01 0.763D-01 0.959D+00 + Gap= 0.378 Goal= None Shift= 0.000 + RMSDP=7.55D-09 MaxDP=3.22D-07 DE=-2.43D-11 OVMax= 5.17D-07 + + SCF Done: E(RwB97XD) = -210.337034679 A.U. after 9 cycles + NFock= 9 Conv=0.76D-08 -V/T= 2.0030 + KE= 2.097124236158D+02 PE=-7.506829765184D+02 EE= 2.013357466098D+02 + Leave Link 502 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 434.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17869189D+02 + + Leave Link 801 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:19:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:19:55 2024, MaxMem= 939524096 cpu: 533.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-02 1.03D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.47D-02 4.84D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.60D-04 4.88D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.49D-06 5.84D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.53D-08 5.15D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.63D-10 3.14D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.19D-12 2.47D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.08D-14 2.34D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.63D-16 2.81D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:23:27 2024, MaxMem= 939524096 cpu: 2092.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:23:28 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:23:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 1462.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.62409889D-01 3.82927241D-02-4.31980849D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.025378345 0.005828899 0.001646059 + 2 1 -0.000914034 -0.000309179 -0.000158346 + 3 1 -0.002443021 -0.000845609 -0.000363431 + 4 7 0.029278685 -0.001857482 -0.000184366 + 5 1 0.000069200 -0.000763975 -0.000380845 + 6 1 -0.003430077 0.002732113 0.001204369 + 7 6 -0.020574839 0.006294244 0.001732162 + 8 1 -0.002976461 -0.001372289 -0.000090883 + 9 1 -0.004892852 -0.002062472 -0.001403938 + 10 8 -0.017926159 -0.006704225 -0.001202600 + 11 1 -0.001568788 -0.000940025 -0.000798183 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.029278685 RMS 0.008615062 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.195908D+00 + 2 -0.144428D+00 0.858552D+00 + 3 -0.488553D-01 -0.220851D-01 0.635314D+00 + 4 -0.416518D-01 0.120822D-01 -0.748059D-02 0.309231D-01 + 5 0.878349D-02 -0.107274D+00 0.100172D+00 -0.131012D-01 0.131084D+00 + 6 -0.506583D-02 0.106901D+00 -0.271803D+00 0.854305D-02 -0.122453D+00 + 7 -0.598478D-01 0.313892D-01 0.523324D-01 0.668654D-02 0.267826D-03 + 8 0.287118D-01 -0.109430D+00 -0.919573D-01 -0.242480D-02 0.857142D-02 + 9 0.497665D-01 -0.967667D-01 -0.251384D+00 0.637883D-02 -0.125894D-01 + 10 -0.719560D-01 0.805944D-01 0.116437D-01 -0.534349D-02 0.135802D-02 + 11 0.104576D+00 -0.608376D+00 -0.323226D-01 -0.111886D-03 -0.276595D-01 + 12 0.344340D-02 0.282525D-01 -0.115282D+00 -0.483242D-02 0.329378D-01 + 13 0.300886D-02 0.659948D-02 -0.467898D-02 0.161189D-01 0.416993D-02 + 14 0.354932D-03 -0.292690D-01 0.474134D-01 0.316666D-02 -0.485121D-02 + 15 0.282299D-02 -0.135582D-01 -0.431239D-02 0.584323D-03 0.201033D-02 + 16 0.317260D-02 0.254821D-01 -0.617533D-03 -0.170022D-02 -0.840661D-03 + 17 0.413422D-02 0.108541D-02 -0.142564D-02 -0.926850D-03 -0.305990D-03 + 18 0.867236D-04 0.229979D-03 0.179417D-03 -0.236479D-03 0.211476D-03 + 19 -0.106610D-01 -0.762570D-02 0.371069D-03 -0.373891D-04 0.117564D-04 + 20 -0.908043D-02 -0.225285D-01 -0.114780D-02 0.391905D-02 0.360084D-03 + 21 -0.140726D-02 -0.632415D-02 0.152506D-02 0.681941D-04 0.258383D-03 + 22 0.130227D-02 0.271042D-02 -0.203946D-03 -0.897342D-03 -0.195782D-03 + 23 -0.814581D-04 0.603305D-03 0.370901D-03 -0.225735D-03 0.300944D-05 + 24 -0.832861D-05 -0.350500D-03 -0.590588D-04 0.130539D-03 -0.101846D-03 + 25 0.119324D-02 0.296959D-02 0.643872D-03 -0.441060D-03 -0.182179D-05 + 26 -0.244999D-03 0.744623D-03 -0.333900D-03 -0.872175D-04 -0.158251D-04 + 27 0.251381D-03 0.165283D-02 0.556428D-04 -0.193628D-03 -0.459896D-04 + 28 -0.290661D-01 -0.287214D-01 -0.299968D-02 0.322129D-02 0.541684D-03 + 29 0.175500D-01 0.135141D-01 0.173146D-02 -0.360823D-02 -0.105575D-03 + 30 0.177816D-02 0.257254D-02 -0.341818D-02 -0.101392D-02 -0.574023D-03 + 31 0.859726D-02 0.189477D-01 -0.155058D-03 -0.687851D-02 -0.993248D-03 + 32 -0.102754D-01 0.237816D-02 -0.415453D-03 0.131798D-02 0.193109D-03 + 33 -0.281245D-02 -0.524655D-03 0.918457D-02 -0.194791D-02 0.174014D-03 + 6 7 8 9 10 + 6 0.276108D+00 + 7 -0.170924D-02 0.418861D-01 + 8 0.113386D-01 -0.373499D-01 0.126020D+00 + 9 -0.151529D-01 -0.570985D-01 0.113063D+00 0.255347D+00 + 10 -0.270220D-02 0.246629D-01 0.149408D-01 0.398714D-02 0.139417D+00 + 11 0.538402D-02 0.652854D-02 -0.274536D-01 -0.397149D-02 -0.824109D-01 + 12 0.103157D-01 0.455112D-02 -0.314394D-01 0.775650D-02 -0.259746D-01 + 13 0.106183D-02 -0.119714D-01 -0.223940D-02 -0.209947D-02 -0.409956D-01 + 14 -0.150093D-02 -0.235962D-02 0.205606D-02 0.407673D-04 -0.312107D-02 + 15 0.229272D-02 -0.828364D-03 -0.116011D-02 0.424352D-02 0.164798D-01 + 16 0.509581D-03 -0.290988D-03 -0.194751D-02 -0.119924D-02 -0.557533D-02 + 17 -0.100332D-04 0.944294D-03 -0.335926D-03 0.182139D-03 0.135680D-02 + 18 -0.404515D-04 0.363784D-03 -0.393378D-03 -0.920824D-04 0.146323D-02 + 19 -0.114824D-03 0.939427D-03 0.483115D-03 0.379328D-04 -0.338454D-01 + 20 0.675950D-03 0.381439D-03 0.446946D-03 -0.367888D-04 -0.190952D-01 + 21 -0.251102D-03 0.973033D-03 0.456722D-03 0.291531D-03 -0.897536D-02 + 22 0.604996D-04 0.439587D-03 0.152297D-03 -0.150781D-04 0.309928D-04 + 23 -0.238409D-03 0.140142D-03 0.396407D-04 0.915354D-04 0.315026D-04 + 24 -0.114639D-04 0.941723D-04 0.259945D-04 -0.137228D-04 -0.954168D-03 + 25 0.990479D-04 -0.134044D-04 -0.143245D-03 -0.198429D-03 0.126850D-02 + 26 -0.538006D-04 0.470644D-04 -0.158439D-04 0.165221D-03 0.298631D-03 + 27 0.109033D-04 -0.177395D-03 -0.455015D-05 -0.442842D-04 0.210161D-02 + 28 0.802696D-03 0.216978D-02 0.686478D-03 -0.949699D-04 -0.136080D-01 + 29 -0.103467D-02 -0.601914D-03 0.214818D-03 0.740796D-03 0.654548D-02 + 30 0.126693D-02 -0.118779D-03 0.482793D-03 0.118274D-02 0.195378D-02 + 31 -0.148462D-02 -0.466084D-02 -0.869672D-03 0.535264D-03 0.594461D-02 + 32 0.990621D-03 0.612923D-03 -0.113065D-03 -0.919507D-03 -0.498513D-03 + 33 -0.273541D-02 0.161775D-02 -0.412771D-03 -0.213429D-02 0.977019D-03 + 11 12 13 14 15 + 11 0.759459D+00 + 12 -0.131634D+00 0.459138D+00 + 13 -0.103555D-01 0.201793D-01 0.365743D-01 + 14 -0.906014D-01 0.103587D+00 0.277639D-02 0.122648D+00 + 15 0.162275D+00 -0.363676D+00 -0.184070D-01 -0.149485D+00 0.361646D+00 + 16 -0.147732D-01 0.568172D-02 -0.303462D-02 -0.684955D-03 -0.145777D-03 + 17 -0.375103D-02 0.177465D-03 -0.112375D-02 0.893678D-03 0.394881D-03 + 18 0.476922D-03 0.119355D-03 0.478065D-02 -0.938270D-03 -0.153487D-02 + 19 0.152508D-01 -0.320852D-03 0.736848D-03 0.107678D-04 0.872551D-03 + 20 0.166192D-01 0.105729D-02 -0.567224D-03 0.772925D-03 0.768037D-03 + 21 0.298930D-02 0.102350D-02 0.721252D-03 0.100576D-02 0.175787D-02 + 22 -0.239655D-02 -0.434715D-03 -0.370739D-03 0.164157D-03 0.198513D-03 + 23 -0.429736D-03 -0.263715D-04 -0.440090D-04 0.126687D-03 0.136537D-03 + 24 0.270888D-03 0.329535D-03 -0.232796D-03 0.445462D-04 0.118367D-03 + 25 -0.177218D-02 -0.916995D-03 0.353911D-03 -0.140814D-03 -0.618719D-03 + 26 -0.151356D-03 -0.139062D-03 0.323805D-03 -0.877983D-04 -0.262771D-03 + 27 -0.117288D-02 0.801265D-04 -0.408279D-03 -0.975470D-04 -0.648480D-04 + 28 0.116687D-01 0.641966D-03 -0.588045D-03 0.545562D-03 -0.298255D-03 + 29 -0.167366D-01 -0.286467D-02 0.266168D-03 -0.118612D-02 -0.142557D-02 + 30 -0.266480D-02 0.324504D-02 -0.594721D-03 -0.603483D-03 -0.291882D-03 + 31 -0.262036D-01 -0.201799D-02 0.167548D-03 -0.712010D-03 -0.660013D-03 + 32 -0.918322D-03 0.909792D-04 0.194068D-03 -0.501559D-03 0.306914D-03 + 33 0.369714D-03 -0.304914D-02 -0.321818D-03 0.533274D-03 -0.178786D-03 + 16 17 18 19 20 + 16 0.266292D+00 + 17 0.113944D+00 0.130844D+00 + 18 0.299427D-01 0.215032D-01 0.529899D-01 + 19 -0.231124D+00 -0.100491D+00 -0.355577D-01 0.598477D+00 + 20 -0.100391D+00 -0.106147D+00 -0.188885D-01 -0.843251D-02 0.513953D+00 + 21 -0.309999D-01 -0.161935D-01 -0.525006D-01 0.697731D-02 -0.530340D-02 + 22 -0.100277D-01 0.973198D-02 -0.244797D-01 -0.995143D-01 0.396835D-01 + 23 -0.425764D-02 0.729089D-02 -0.121804D-01 0.343163D-01 -0.724545D-01 + 24 0.159234D-03 0.893719D-03 -0.323279D-02 -0.929470D-01 0.708936D-01 + 25 -0.172437D-01 0.247136D-02 0.256851D-01 -0.125343D+00 0.243468D-01 + 26 -0.745254D-02 0.374496D-02 0.123032D-01 0.167587D-01 -0.480999D-01 + 27 -0.317769D-02 0.954406D-03 0.347930D-02 0.116929D+00 -0.281585D-01 + 28 0.162979D-01 -0.250331D-01 -0.139847D-02 -0.101089D+00 0.416420D-01 + 29 -0.119487D-01 -0.354720D-01 -0.233594D-02 0.782699D-02 -0.265147D+00 + 30 -0.279014D-03 -0.643688D-02 -0.144602D-02 -0.782092D-03 -0.189910D-01 + 31 -0.167665D-01 -0.500860D-02 -0.649779D-03 0.145962D-02 0.275932D-01 + 32 0.286933D-02 0.215246D-02 0.117294D-04 0.418905D-01 -0.177750D-01 + 33 0.125922D-03 -0.397029D-04 0.207884D-02 0.453475D-02 -0.868914D-03 + 21 22 23 24 25 + 21 0.569329D+00 + 22 -0.920492D-01 0.101719D+00 + 23 0.668345D-01 -0.489212D-01 0.975517D-01 + 24 -0.231727D+00 0.103227D+00 -0.798122D-01 0.241174D+00 + 25 0.117088D+00 0.906646D-02 -0.269319D-02 -0.135990D-01 0.133880D+00 + 26 -0.236912D-01 -0.679534D-02 0.299160D-02 0.665466D-02 -0.301214D-01 + 27 -0.224463D+00 0.162100D-01 -0.166420D-02 -0.199272D-01 -0.130711D+00 + 28 0.182946D-02 0.831161D-03 0.238418D-01 0.222185D-02 0.283599D-03 + 29 -0.185778D-01 0.446919D-02 -0.316306D-01 0.238471D-02 0.390532D-02 + 30 -0.591639D-01 -0.135577D-02 0.229013D-01 0.139949D-01 0.977890D-03 + 31 0.577491D-02 -0.257987D-02 -0.210647D-02 0.190877D-02 -0.300523D-02 + 32 -0.145459D-02 0.139733D-02 -0.409192D-02 -0.903500D-03 0.117955D-02 + 33 -0.582193D-02 -0.115721D-02 0.358690D-02 -0.645646D-03 0.155071D-02 + 26 27 28 29 30 + 26 0.690695D-01 + 27 0.377331D-01 0.235506D+00 + 28 0.286847D-01 0.240257D-02 0.602072D+00 + 29 -0.241030D-01 -0.978589D-02 -0.120841D+00 0.413138D+00 + 30 -0.277888D-01 0.673697D-02 -0.730713D-02 0.371266D-01 0.268347D-01 + 31 -0.141149D-02 -0.322633D-02 -0.480525D+00 0.964364D-01 0.674159D-02 + 32 -0.407697D-02 0.589234D-03 0.669844D-01 -0.524851D-01 -0.602426D-02 + 33 -0.458659D-02 -0.136984D-02 0.419997D-02 -0.595910D-02 0.110587D-01 + 31 32 33 + 31 0.498247D+00 + 32 -0.105672D+00 0.752383D-01 + 33 -0.676674D-02 0.772783D-02 -0.638706D-02 + Leave Link 716 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 20 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000017846 + Cycle 3 NS= 96 Truncation Error = 0.000000025 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000054 at pt 34 + Maximum DWI gradient std dev = 0.000741156 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.337035 + Old End Point Energy = -210.337035 + Corrected End Point Energy = -210.337034 + Predictor End-Start Dist. = 0.077105 + Old End-Start Dist. = 0.077105 + New End-Start Dist. = 0.077086 + New End-Old End Dist. = 0.000070 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 20 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.431999 -0.474741 0.038832 + 2 1 1.481496 -1.018938 0.980406 + 3 1 1.681614 -1.025063 -0.870504 + 4 7 1.226828 0.777679 0.073687 + 5 1 1.273987 1.190759 -0.856905 + 6 1 -0.415061 1.098201 0.209313 + 7 6 -1.342721 0.559123 0.042387 + 8 1 -1.818296 0.980295 -0.846164 + 9 1 -1.938277 0.775932 0.931559 + 10 8 -1.144614 -0.806601 -0.090305 + 11 1 -0.208620 -1.009920 -0.105395 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.52918 + # OF POINTS ALONG THE PATH = 20 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 21 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.437412 -0.473611 0.039186 + 2 1 0 1.479814 -1.019638 0.980083 + 3 1 0 1.675847 -1.027153 -0.871405 + 4 7 0 1.232272 0.777429 0.073642 + 5 1 0 1.274417 1.188937 -0.857879 + 6 1 0 -0.423697 1.104704 0.212440 + 7 6 0 -1.347282 0.560370 0.042747 + 8 1 0 -1.825608 0.977008 -0.846493 + 9 1 0 -1.950639 0.770831 0.928082 + 10 8 0 -1.147542 -0.807628 -0.090489 + 11 1 0 -0.212590 -1.011952 -0.107468 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088683 0.000000 + 3 H 1.091987 1.861852 0.000000 + 4 N 1.268216 2.027896 2.084800 0.000000 + 5 H 1.896143 2.880642 2.252196 1.019238 0.000000 + 6 H 2.446390 2.953889 3.182392 1.693696 2.009047 + 7 C 2.970463 3.371571 3.534857 2.588855 2.842452 + 8 H 3.679133 4.271860 4.034534 3.199548 3.107282 + 9 H 3.717212 3.869948 4.429707 3.295609 3.710183 + 10 O 2.609669 2.845008 2.937609 2.864064 3.231261 + 11 H 1.741788 2.011730 2.037161 2.307014 2.760112 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085406 0.000000 + 8 H 1.761533 1.092306 0.000000 + 9 H 1.719060 1.091857 1.790882 0.000000 + 10 O 2.067059 1.388908 2.053349 2.043034 0.000000 + 11 H 2.151079 1.944810 2.665322 2.696571 0.957168 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.8087276 4.6884985 3.7222408 + Leave Link 202 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 129.1084067154 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038603638 Hartrees. + Nuclear repulsion after empirical dispersion term = 129.1045463515 Hartrees. + Leave Link 301 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.16D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:25:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001081 -0.000235 -0.000137 + Rot= 1.000000 -0.000007 0.000028 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.410437679829 + Leave Link 401 at Thu Aug 8 20:25:57 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.338160327245 + DIIS: error= 5.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.338160327245 IErMin= 1 ErrMin= 5.13D-04 + ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-05 BMatP= 8.41D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.597 Goal= None Shift= 0.000 + RMSDP=4.25D-05 MaxDP=1.50D-03 OVMax= 2.98D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.23D-05 CP: 1.00D+00 + E= -210.338220321110 Delta-E= -0.000059993865 Rises=F Damp=F + DIIS: error= 7.15D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.338220321110 IErMin= 2 ErrMin= 7.15D-05 + ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 8.41D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-01 0.104D+01 + Coeff: -0.366D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.02D-05 MaxDP=2.88D-04 DE=-6.00D-05 OVMax= 1.09D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 7.25D-06 CP: 9.99D-01 1.17D+00 + E= -210.338223783496 Delta-E= -0.000003462386 Rises=F Damp=F + DIIS: error= 6.00D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.338223783496 IErMin= 3 ErrMin= 6.00D-05 + ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-07 BMatP= 2.04D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.307D-01 0.406D+00 0.624D+00 + Coeff: -0.307D-01 0.406D+00 0.624D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.03D-06 MaxDP=2.16D-04 DE=-3.46D-06 OVMax= 5.78D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.82D-06 CP: 9.99D-01 1.19D+00 9.57D-01 + E= -210.338224677825 Delta-E= -0.000000894329 Rises=F Damp=F + DIIS: error= 2.00D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.338224677825 IErMin= 4 ErrMin= 2.00D-05 + ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-07 BMatP= 9.92D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-02-0.565D-01 0.284D+00 0.777D+00 + Coeff: -0.502D-02-0.565D-01 0.284D+00 0.777D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=7.15D-05 DE=-8.94D-07 OVMax= 2.55D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.99D-07 CP: 9.99D-01 1.21D+00 1.14D+00 9.75D-01 + E= -210.338224932991 Delta-E= -0.000000255166 Rises=F Damp=F + DIIS: error= 5.61D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.338224932991 IErMin= 5 ErrMin= 5.61D-06 + ErrMax= 5.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-09 BMatP= 2.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-02-0.670D-01 0.699D-02 0.167D+00 0.890D+00 + Coeff: 0.253D-02-0.670D-01 0.699D-02 0.167D+00 0.890D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-07 MaxDP=1.78D-05 DE=-2.55D-07 OVMax= 9.92D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.07D-07 CP: 9.99D-01 1.22D+00 1.19D+00 1.09D+00 1.18D+00 + E= -210.338224952637 Delta-E= -0.000000019647 Rises=F Damp=F + DIIS: error= 2.81D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.338224952637 IErMin= 6 ErrMin= 2.81D-06 + ErrMax= 2.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-09 BMatP= 9.49D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.154D-02-0.253D-01-0.185D-01 0.353D-02 0.413D+00 0.626D+00 + Coeff: 0.154D-02-0.253D-01-0.185D-01 0.353D-02 0.413D+00 0.626D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.71D-07 MaxDP=1.18D-05 DE=-1.96D-08 OVMax= 2.46D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.09D-07 CP: 9.99D-01 1.22D+00 1.20D+00 1.11D+00 1.29D+00 + CP: 9.84D-01 + E= -210.338224955069 Delta-E= -0.000000002432 Rises=F Damp=F + DIIS: error= 4.65D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.338224955069 IErMin= 7 ErrMin= 4.65D-07 + ErrMax= 4.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.516D-04 0.439D-02-0.384D-02-0.280D-01-0.423D-01 0.151D+00 + Coeff-Com: 0.918D+00 + Coeff: -0.516D-04 0.439D-02-0.384D-02-0.280D-01-0.423D-01 0.151D+00 + Coeff: 0.918D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.66D-08 MaxDP=2.11D-06 DE=-2.43D-09 OVMax= 9.74D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.37D-08 CP: 9.99D-01 1.22D+00 1.21D+00 1.12D+00 1.35D+00 + CP: 1.12D+00 1.18D+00 + E= -210.338224955328 Delta-E= -0.000000000259 Rises=F Damp=F + DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.338224955328 IErMin= 8 ErrMin= 1.80D-07 + ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.58D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.156D-03 0.386D-02 0.744D-03-0.968D-02-0.522D-01-0.896D-02 + Coeff-Com: 0.305D+00 0.762D+00 + Coeff: -0.156D-03 0.386D-02 0.744D-03-0.968D-02-0.522D-01-0.896D-02 + Coeff: 0.305D+00 0.762D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.22D-08 MaxDP=8.35D-07 DE=-2.59D-10 OVMax= 2.62D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 9.99D-01 1.22D+00 1.21D+00 1.12D+00 1.36D+00 + CP: 1.16D+00 1.27D+00 1.09D+00 + E= -210.338224955349 Delta-E= -0.000000000020 Rises=F Damp=F + DIIS: error= 5.70D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.338224955349 IErMin= 9 ErrMin= 5.70D-08 + ErrMax= 5.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.125D-04 0.452D-04 0.493D-03 0.102D-02-0.231D-02-0.138D-01 + Coeff-Com: -0.329D-01 0.560D-01 0.992D+00 + Coeff: -0.125D-04 0.452D-04 0.493D-03 0.102D-02-0.231D-02-0.138D-01 + Coeff: -0.329D-01 0.560D-01 0.992D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.94D-09 MaxDP=2.74D-07 DE=-2.01D-11 OVMax= 7.68D-07 + + SCF Done: E(RwB97XD) = -210.338224955 A.U. after 9 cycles + NFock= 9 Conv=0.79D-08 -V/T= 2.0030 + KE= 2.097079020887D+02 PE=-7.502968162506D+02 EE= 2.011461428551D+02 + Leave Link 502 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 431.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17824908D+02 + + Leave Link 801 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:26:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:27:41 2024, MaxMem= 939524096 cpu: 581.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.49D-02 4.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.75D-04 5.06D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.66D-06 5.99D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.64D-08 5.27D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.68D-10 3.10D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.48D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.07D-14 2.29D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 217 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 2082.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:31:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 1482.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.58758590D-01 3.42126100D-02-4.33819314D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.023787124 0.004435601 0.001533302 + 2 1 -0.000382603 -0.000217534 -0.000100268 + 3 1 -0.001973286 -0.000725936 -0.000291151 + 4 7 0.028395266 -0.000822907 -0.000291181 + 5 1 0.000251237 -0.000634760 -0.000346154 + 6 1 -0.003147520 0.002243990 0.001182053 + 7 6 -0.020836762 0.005057651 0.001562874 + 8 1 -0.002601004 -0.001141485 -0.000150291 + 9 1 -0.004518826 -0.001835135 -0.001275011 + 10 8 -0.017555923 -0.005735207 -0.001039552 + 11 1 -0.001417702 -0.000624278 -0.000784622 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.028395266 RMS 0.008270863 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.194246D+00 + 2 -0.141578D+00 0.866137D+00 + 3 -0.475967D-01 -0.217835D-01 0.635161D+00 + 4 -0.417739D-01 0.106515D-01 -0.588031D-02 0.306973D-01 + 5 0.779099D-02 -0.107807D+00 0.100415D+00 -0.121014D-01 0.131573D+00 + 6 -0.393625D-02 0.107005D+00 -0.271521D+00 0.718339D-02 -0.122688D+00 + 7 -0.589964D-01 0.296997D-01 0.497806D-01 0.678301D-02 0.320744D-03 + 8 0.273434D-01 -0.110198D+00 -0.925513D-01 -0.229865D-02 0.860871D-02 + 9 0.476280D-01 -0.973099D-01 -0.251587D+00 0.610154D-02 -0.126625D-01 + 10 -0.711377D-01 0.822844D-01 0.115504D-01 -0.554970D-02 0.131520D-02 + 11 0.104409D+00 -0.614847D+00 -0.324177D-01 0.143546D-03 -0.276591D-01 + 12 0.316971D-02 0.282857D-01 -0.115039D+00 -0.483854D-02 0.329992D-01 + 13 0.306107D-02 0.657129D-02 -0.490033D-02 0.162379D-01 0.407051D-02 + 14 0.483056D-03 -0.293957D-01 0.475165D-01 0.324547D-02 -0.485205D-02 + 15 0.285216D-02 -0.135759D-01 -0.443481D-02 0.522596D-03 0.200133D-02 + 16 0.282148D-02 0.239323D-01 -0.636971D-03 -0.152100D-02 -0.795576D-03 + 17 0.385961D-02 0.105890D-02 -0.136858D-02 -0.893428D-03 -0.287368D-03 + 18 0.602663D-04 0.228156D-03 0.157248D-03 -0.225416D-03 0.210065D-03 + 19 -0.101785D-01 -0.705019D-02 0.422081D-03 -0.658253D-04 0.178948D-04 + 20 -0.844636D-02 -0.212114D-01 -0.106744D-02 0.369769D-02 0.301536D-03 + 21 -0.131579D-02 -0.607374D-02 0.144912D-02 0.500478D-04 0.242692D-03 + 22 0.121642D-02 0.254686D-02 -0.181619D-03 -0.851955D-03 -0.184923D-03 + 23 -0.942675D-04 0.546734D-03 0.366574D-03 -0.215029D-03 0.566051D-05 + 24 -0.729589D-05 -0.336140D-03 -0.555669D-04 0.124647D-03 -0.100394D-03 + 25 0.110287D-02 0.276795D-02 0.614633D-03 -0.417018D-03 0.502948D-05 + 26 -0.257643D-03 0.672377D-03 -0.336002D-03 -0.823007D-04 -0.114601D-04 + 27 0.237239D-03 0.160433D-02 0.559037D-04 -0.187180D-03 -0.432111D-04 + 28 -0.277428D-01 -0.274801D-01 -0.287595D-02 0.304865D-02 0.468130D-03 + 29 0.166091D-01 0.126036D-01 0.162062D-02 -0.342049D-02 -0.648998D-04 + 30 0.175212D-02 0.247253D-02 -0.337595D-02 -0.981060D-03 -0.566593D-03 + 31 0.738166D-02 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-0.985848D-02 0.965452D-02 -0.244272D-01 -0.100256D+00 0.391621D-01 + 23 -0.430491D-02 0.734797D-02 -0.123441D-01 0.339493D-01 -0.717378D-01 + 24 0.175050D-03 0.883667D-03 -0.320420D-02 -0.934589D-01 0.702638D-01 + 25 -0.170308D-01 0.239955D-02 0.255047D-01 -0.127575D+00 0.235985D-01 + 26 -0.753674D-02 0.373461D-02 0.124445D-01 0.161085D-01 -0.476219D-01 + 27 -0.331045D-02 0.989386D-03 0.371246D-02 0.118022D+00 -0.271106D-01 + 28 0.159834D-01 -0.248367D-01 -0.134936D-02 -0.101119D+00 0.418516D-01 + 29 -0.106597D-01 -0.350051D-01 -0.234136D-02 0.724226D-02 -0.261561D+00 + 30 -0.122063D-03 -0.646384D-02 -0.147308D-02 -0.843257D-03 -0.186790D-01 + 31 -0.156220D-01 -0.496893D-02 -0.668213D-03 0.112454D-02 0.259392D-01 + 32 0.267608D-02 0.221120D-02 -0.169199D-04 0.419011D-01 -0.173904D-01 + 33 0.132852D-03 -0.294622D-04 0.204732D-02 0.455998D-02 -0.861724D-03 + 21 22 23 24 25 + 21 0.568515D+00 + 22 -0.925633D-01 0.102288D+00 + 23 0.661584D-01 -0.485779D-01 0.968146D-01 + 24 -0.231858D+00 0.103661D+00 -0.790716D-01 0.241525D+00 + 25 0.118082D+00 0.919209D-02 -0.260647D-02 -0.135392D-01 0.136051D+00 + 26 -0.225697D-01 -0.675922D-02 0.294329D-02 0.658495D-02 -0.295898D-01 + 27 -0.223095D+00 0.163573D-01 -0.154514D-02 -0.200994D-01 -0.131770D+00 + 28 0.195836D-02 0.697061D-03 0.238109D-01 0.223161D-02 0.706369D-04 + 29 -0.183065D-01 0.471054D-02 -0.316187D-01 0.234090D-02 0.413562D-02 + 30 -0.588240D-01 -0.150868D-02 0.228705D-01 0.139259D-01 0.115285D-02 + 31 0.554328D-02 -0.242435D-02 -0.203436D-02 0.188103D-02 -0.281228D-02 + 32 -0.148065D-02 0.139093D-02 -0.408327D-02 -0.902329D-03 0.117181D-02 + 33 -0.599391D-02 -0.115674D-02 0.359569D-02 -0.629664D-03 0.155300D-02 + 26 27 28 29 30 + 26 0.686018D-01 + 27 0.364296D-01 0.234183D+00 + 28 0.288670D-01 0.238699D-02 0.605464D+00 + 29 -0.240100D-01 -0.967902D-02 -0.123051D+00 0.409324D+00 + 30 -0.276499D-01 0.663740D-02 -0.852743D-02 0.369478D-01 0.265197D-01 + 31 -0.133649D-02 -0.318287D-02 -0.484933D+00 0.987832D-01 0.792045D-02 + 32 -0.411435D-02 0.590223D-03 0.680327D-01 -0.529789D-01 -0.622617D-02 + 33 -0.461067D-02 -0.135592D-02 0.522095D-02 -0.620967D-02 0.112876D-01 + 31 32 33 + 31 0.502863D+00 + 32 -0.106690D+00 0.752075D-01 + 33 -0.781690D-02 0.797276D-02 -0.649859D-02 + Leave Link 716 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 21 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000017487 + Cycle 3 NS= 96 Truncation Error = 0.000000021 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000044 at pt 34 + Maximum DWI gradient std dev = 0.000660872 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.338225 + Old End Point Energy = -210.338225 + Corrected End Point Energy = -210.338225 + Predictor End-Start Dist. = 0.077106 + Old End-Start Dist. = 0.077106 + New End-Start Dist. = 0.077089 + New End-Old End Dist. = 0.000062 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 21 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.437411 -0.473614 0.039184 + 2 1 1.479818 -1.019634 0.980080 + 3 1 1.675846 -1.027142 -0.871393 + 4 7 1.232272 0.777431 0.073643 + 5 1 1.274418 1.188937 -0.857873 + 6 1 -0.423690 1.104704 0.212442 + 7 6 -1.347284 0.560370 0.042748 + 8 1 -1.825603 0.977009 -0.846491 + 9 1 -1.950628 0.770832 0.928074 + 10 8 -1.147543 -0.807627 -0.090490 + 11 1 -0.212577 -1.011951 -0.107469 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.60627 + # OF POINTS ALONG THE PATH = 21 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 22 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.442792 -0.472699 0.039532 + 2 1 0 1.479399 -1.020133 0.979883 + 3 1 0 1.670966 -1.029043 -0.872153 + 4 7 0 1.237867 0.777341 0.073576 + 5 1 0 1.275331 1.187329 -0.858810 + 6 1 0 -0.432098 1.110321 0.215688 + 7 6 0 -1.352158 0.561421 0.043093 + 8 1 0 -1.832372 0.974135 -0.846986 + 9 1 0 -1.962753 0.766027 0.924719 + 10 8 0 -1.150584 -0.808558 -0.090658 + 11 1 0 -0.216387 -1.013274 -0.109637 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088707 0.000000 + 3 H 1.092132 1.861938 0.000000 + 4 N 1.267183 2.027472 2.084466 0.000000 + 5 H 1.894929 2.880160 2.251446 1.019234 0.000000 + 6 H 2.460121 2.962541 3.191105 1.708758 2.018858 + 7 C 2.980128 3.375886 3.536457 2.599188 2.847612 + 8 H 3.688624 4.275790 4.035682 3.211313 3.115030 + 9 H 3.730380 3.878379 4.433389 3.311879 3.720707 + 10 O 2.618272 2.847390 2.936068 2.871715 3.233989 + 11 H 1.751384 2.015636 2.035627 2.314027 2.762089 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085169 0.000000 + 8 H 1.763120 1.092328 0.000000 + 9 H 1.721677 1.091767 1.788644 0.000000 + 10 O 2.071755 1.391174 2.053013 2.042040 0.000000 + 11 H 2.159172 1.947554 2.665499 2.699185 0.956553 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7987442 4.6575012 3.7019176 + Leave Link 202 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.9107199030 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038666208 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.9068532822 Hartrees. + Leave Link 301 at Thu Aug 8 20:33:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:33:42 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:33:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000976 -0.000204 -0.000129 + Rot= 1.000000 -0.000012 0.000030 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.411852049416 + Leave Link 401 at Thu Aug 8 20:33:43 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.339293320987 + DIIS: error= 4.61D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.339293320987 IErMin= 1 ErrMin= 4.61D-04 + ErrMax= 4.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 6.84D-05 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.61D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.596 Goal= None Shift= 0.000 + RMSDP=3.81D-05 MaxDP=1.30D-03 OVMax= 2.75D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.80D-05 CP: 1.00D+00 + E= -210.339343405656 Delta-E= -0.000050084669 Rises=F Damp=F + DIIS: error= 6.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.339343405656 IErMin= 2 ErrMin= 6.51D-05 + ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 6.84D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.386D-01 0.104D+01 + Coeff: -0.386D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.18D-06 MaxDP=2.52D-04 DE=-5.01D-05 OVMax= 9.73D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 6.51D-06 CP: 1.00D+00 1.17D+00 + E= -210.339346353857 Delta-E= -0.000002948201 Rises=F Damp=F + DIIS: error= 5.13D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.339346353857 IErMin= 3 ErrMin= 5.13D-05 + ErrMax= 5.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-07 BMatP= 1.69D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-01 0.399D+00 0.633D+00 + Coeff: -0.314D-01 0.399D+00 0.633D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.71D-06 MaxDP=1.86D-04 DE=-2.95D-06 OVMax= 5.15D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.51D-06 CP: 1.00D+00 1.20D+00 9.62D-01 + E= -210.339347059084 Delta-E= -0.000000705228 Rises=F Damp=F + DIIS: error= 1.69D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.339347059084 IErMin= 4 ErrMin= 1.69D-05 + ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 7.79D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.488D-02-0.581D-01 0.285D+00 0.778D+00 + Coeff: -0.488D-02-0.581D-01 0.285D+00 0.778D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.58D-06 MaxDP=6.42D-05 DE=-7.05D-07 OVMax= 2.30D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 8.22D-07 CP: 1.00D+00 1.21D+00 1.14D+00 9.76D-01 + E= -210.339347264419 Delta-E= -0.000000205335 Rises=F Damp=F + DIIS: error= 5.49D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.339347264419 IErMin= 5 ErrMin= 5.49D-06 + ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-09 BMatP= 1.69D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.259D-02-0.678D-01 0.899D-02 0.182D+00 0.874D+00 + Coeff: 0.259D-02-0.678D-01 0.899D-02 0.182D+00 0.874D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.76D-07 MaxDP=1.55D-05 DE=-2.05D-07 OVMax= 9.46D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.81D-07 CP: 1.00D+00 1.22D+00 1.20D+00 1.10D+00 1.16D+00 + E= -210.339347280793 Delta-E= -0.000000016373 Rises=F Damp=F + DIIS: error= 2.67D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.339347280793 IErMin= 6 ErrMin= 2.67D-06 + ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 8.25D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.258D-01-0.184D-01 0.972D-02 0.409D+00 0.624D+00 + Coeff: 0.159D-02-0.258D-01-0.184D-01 0.972D-02 0.409D+00 0.624D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.56D-07 MaxDP=1.03D-05 DE=-1.64D-08 OVMax= 2.35D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.00D-07 CP: 1.00D+00 1.22D+00 1.20D+00 1.11D+00 1.27D+00 + CP: 9.85D-01 + E= -210.339347282918 Delta-E= -0.000000002125 Rises=F Damp=F + DIIS: error= 4.54D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.339347282918 IErMin= 7 ErrMin= 4.54D-07 + ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.17D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.550D-04 0.455D-02-0.395D-02-0.288D-01-0.443D-01 0.151D+00 + Coeff-Com: 0.921D+00 + Coeff: -0.550D-04 0.455D-02-0.395D-02-0.288D-01-0.443D-01 0.151D+00 + Coeff: 0.921D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.09D-08 MaxDP=1.94D-06 DE=-2.13D-09 OVMax= 9.99D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.14D-08 CP: 1.00D+00 1.22D+00 1.21D+00 1.12D+00 1.33D+00 + CP: 1.13D+00 1.18D+00 + E= -210.339347283168 Delta-E= -0.000000000250 Rises=F Damp=F + DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.339347283168 IErMin= 8 ErrMin= 1.64D-07 + ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.37D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-03 0.400D-02 0.825D-03-0.100D-01-0.545D-01-0.145D-01 + Coeff-Com: 0.290D+00 0.784D+00 + Coeff: -0.169D-03 0.400D-02 0.825D-03-0.100D-01-0.545D-01-0.145D-01 + Coeff: 0.290D+00 0.784D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.25D-08 MaxDP=7.32D-07 DE=-2.50D-10 OVMax= 2.71D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.22D+00 1.21D+00 1.12D+00 1.34D+00 + CP: 1.17D+00 1.28D+00 1.14D+00 + E= -210.339347283196 Delta-E= -0.000000000028 Rises=F Damp=F + DIIS: error= 7.17D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.339347283196 IErMin= 9 ErrMin= 7.17D-08 + ErrMax= 7.17D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-13 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.505D-05-0.202D-03 0.558D-03 0.211D-02 0.713D-04-0.162D-01 + Coeff-Com: -0.566D-01 0.209D-01 0.105D+01 + Coeff: -0.505D-05-0.202D-03 0.558D-03 0.211D-02 0.713D-04-0.162D-01 + Coeff: -0.566D-01 0.209D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.17D-09 MaxDP=3.28D-07 DE=-2.78D-11 OVMax= 1.29D-06 + + SCF Done: E(RwB97XD) = -210.339347283 A.U. after 9 cycles + NFock= 9 Conv=0.92D-08 -V/T= 2.0030 + KE= 2.097024902413D+02 PE=-7.499006069683D+02 EE= 2.009519161616D+02 + Leave Link 502 at Thu Aug 8 20:34:31 2024, MaxMem= 939524096 cpu: 460.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17853861D+02 + + Leave Link 801 at Thu Aug 8 20:34:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:34:32 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:34:32 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:35:27 2024, MaxMem= 939524096 cpu: 550.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.51D-02 4.63D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 8.89D-04 5.22D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-06 6.13D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.74D-08 5.37D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.04D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.47D-07. + 7 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.07D-14 2.25D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.49D-16 3.24D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 218 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 2075.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 3.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:38:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 1434.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.55270011D-01 3.05920624D-02-4.35630660D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.022305314 0.003402222 0.001422602 + 2 1 0.000067331 -0.000137150 -0.000050183 + 3 1 -0.001552669 -0.000621897 -0.000226751 + 4 7 0.027488987 -0.000099518 -0.000374406 + 5 1 0.000399033 -0.000530200 -0.000313992 + 6 1 -0.002889676 0.001808179 0.001153068 + 7 6 -0.020893785 0.003974742 0.001411038 + 8 1 -0.002269622 -0.000931886 -0.000198481 + 9 1 -0.004186380 -0.001627191 -0.001161975 + 10 8 -0.017177094 -0.004895155 -0.000884388 + 11 1 -0.001291438 -0.000342147 -0.000776532 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.027488987 RMS 0.007953256 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.192565D+00 + 2 -0.138988D+00 0.872108D+00 + 3 -0.462920D-01 -0.215366D-01 0.635117D+00 + 4 -0.419197D-01 0.943545D-02 -0.458683D-02 0.305189D-01 + 5 0.695633D-02 -0.108236D+00 0.100602D+00 -0.112622D-01 0.131955D+00 + 6 -0.305437D-02 0.107070D+00 -0.271303D+00 0.609931D-02 -0.122861D+00 + 7 -0.582531D-01 0.281946D-01 0.474513D-01 0.687357D-02 0.360655D-03 + 8 0.261143D-01 -0.110857D+00 -0.930765D-01 -0.218103D-02 0.863996D-02 + 9 0.456550D-01 -0.977908D-01 -0.251750D+00 0.584801D-02 -0.127281D-01 + 10 -0.704690D-01 0.835807D-01 0.114211D-01 -0.572449D-02 0.128999D-02 + 11 0.104069D+00 -0.619951D+00 -0.324571D-01 0.358325D-03 -0.276447D-01 + 12 0.290478D-02 0.283419D-01 -0.114882D+00 -0.484381D-02 0.330495D-01 + 13 0.309876D-02 0.653276D-02 -0.509220D-02 0.163436D-01 0.398034D-02 + 14 0.612059D-03 -0.294915D-01 0.476016D-01 0.331087D-02 -0.485502D-02 + 15 0.286883D-02 -0.135936D-01 -0.453944D-02 0.467299D-03 0.199210D-02 + 16 0.257442D-02 0.225569D-01 -0.640372D-03 -0.138340D-02 -0.758607D-03 + 17 0.362345D-02 0.103731D-02 -0.131692D-02 -0.857947D-03 -0.269951D-03 + 18 0.366348D-04 0.223683D-03 0.141176D-03 -0.213066D-03 0.208890D-03 + 19 -0.975344D-02 -0.655465D-02 0.460862D-03 -0.845167D-04 0.240857D-04 + 20 -0.791685D-02 -0.200210D-01 -0.995658D-03 0.349766D-02 0.251298D-03 + 21 -0.124392D-02 -0.584268D-02 0.137512D-02 0.374051D-04 0.228698D-03 + 22 0.114247D-02 0.240111D-02 -0.162316D-03 -0.809720D-03 -0.175061D-03 + 23 -0.102193D-03 0.497787D-03 0.361200D-03 -0.205298D-03 0.760603D-05 + 24 -0.640971D-05 -0.321062D-03 -0.523958D-04 0.118718D-03 -0.990195D-04 + 25 0.102642D-02 0.258861D-02 0.589839D-03 -0.394944D-03 0.109967D-04 + 26 -0.264329D-03 0.608823D-03 -0.337014D-03 -0.781220D-04 -0.764975D-05 + 27 0.226818D-03 0.155827D-02 0.567570D-04 -0.181373D-03 -0.406380D-04 + 28 -0.266053D-01 -0.263732D-01 -0.276478D-02 0.289354D-02 0.405607D-03 + 29 0.157599D-01 0.117768D-01 0.151798D-02 -0.324961D-02 -0.320296D-04 + 30 0.173326D-02 0.238280D-02 -0.333226D-02 -0.946785D-03 -0.557241D-03 + 31 0.659328D-02 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-0.972278D-02 0.958686D-02 -0.243756D-01 -0.100789D+00 0.386561D-01 + 23 -0.435239D-02 0.739626D-02 -0.124866D-01 0.335916D-01 -0.711289D-01 + 24 0.181774D-03 0.881500D-03 -0.319121D-02 -0.938189D-01 0.697366D-01 + 25 -0.168661D-01 0.233921D-02 0.253214D-01 -0.129657D+00 0.229241D-01 + 26 -0.762418D-02 0.372101D-02 0.125625D-01 0.155189D-01 -0.471970D-01 + 27 -0.344530D-02 0.102068D-02 0.393261D-02 0.119030D+00 -0.261615D-01 + 28 0.157668D-01 -0.246596D-01 -0.130412D-02 -0.101151D+00 0.420767D-01 + 29 -0.954297D-02 -0.346194D-01 -0.235537D-02 0.677553D-02 -0.258412D+00 + 30 0.211948D-04 -0.650744D-02 -0.148816D-02 -0.883715D-03 -0.184014D-01 + 31 -0.146211D-01 -0.493030D-02 -0.680891D-03 0.841978D-03 0.244883D-01 + 32 0.251163D-02 0.227103D-02 -0.389185D-04 0.419151D-01 -0.170449D-01 + 33 0.145160D-03 -0.223323D-04 0.201986D-02 0.459233D-02 -0.860018D-03 + 21 22 23 24 25 + 21 0.567901D+00 + 22 -0.929275D-01 0.102664D+00 + 23 0.655949D-01 -0.482327D-01 0.961803D-01 + 24 -0.232062D+00 0.103946D+00 -0.784563D-01 0.241926D+00 + 25 0.119000D+00 0.929957D-02 -0.252605D-02 -0.134681D-01 0.138096D+00 + 26 -0.215545D-01 -0.673073D-02 0.290214D-02 0.652495D-02 -0.291146D-01 + 27 -0.221823D+00 0.164994D-01 -0.143835D-02 -0.202475D-01 -0.132743D+00 + 28 0.208995D-02 0.573904D-03 0.237637D-01 0.223607D-02 -0.132162D-03 + 29 -0.180535D-01 0.493358D-02 -0.316045D-01 0.230056D-02 0.434429D-02 + 30 -0.585363D-01 -0.164921D-02 0.228512D-01 0.138683D-01 0.130824D-02 + 31 0.535682D-02 -0.228500D-02 -0.197018D-02 0.185243D-02 -0.263927D-02 + 32 -0.152870D-02 0.138667D-02 -0.407099D-02 -0.897853D-03 0.116710D-02 + 33 -0.613415D-02 -0.115699D-02 0.359943D-02 -0.614760D-03 0.155582D-02 + 26 27 28 29 30 + 26 0.681702D-01 + 27 0.352444D-01 0.232938D+00 + 28 0.290445D-01 0.237543D-02 0.608340D+00 + 29 -0.239039D-01 -0.957566D-02 -0.124780D+00 0.405864D+00 + 30 -0.275159D-01 0.654351D-02 -0.982949D-02 0.368094D-01 0.263032D-01 + 31 -0.127225D-02 -0.314624D-02 -0.488685D+00 0.100585D+00 0.917091D-02 + 32 -0.415219D-02 0.590590D-03 0.686828D-01 -0.533064D-01 -0.642184D-02 + 33 -0.463044D-02 -0.134291D-02 0.632473D-02 -0.646645D-02 0.114389D-01 + 31 32 33 + 31 0.506432D+00 + 32 -0.107461D+00 0.750256D-01 + 33 -0.901729D-02 0.821464D-02 -0.655100D-02 + Leave Link 716 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 22 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000016440 + Cycle 3 NS= 96 Truncation Error = 0.000000020 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000028 at pt 34 + Maximum DWI gradient std dev = 0.000568417 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.339347 + Old End Point Energy = -210.339347 + Corrected End Point Energy = -210.339347 + Predictor End-Start Dist. = 0.077108 + Old End-Start Dist. = 0.077108 + New End-Start Dist. = 0.077093 + New End-Old End Dist. = 0.000053 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 22 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.442791 -0.472702 0.039531 + 2 1 1.479403 -1.020130 0.979880 + 3 1 1.670965 -1.029033 -0.872142 + 4 7 1.237866 0.777342 0.073577 + 5 1 1.275332 1.187329 -0.858805 + 6 1 -0.432091 1.110319 0.215689 + 7 6 -1.352159 0.561421 0.043094 + 8 1 -1.832368 0.974135 -0.846985 + 9 1 -1.962742 0.766028 0.924713 + 10 8 -1.150585 -0.808557 -0.090658 + 11 1 -0.216377 -1.013274 -0.109638 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07709 + NET REACTION COORDINATE UP TO THIS POINT = 1.68336 + # OF POINTS ALONG THE PATH = 22 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 23 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.448121 -0.471956 0.039872 + 2 1 0 1.480162 -1.020435 0.979803 + 3 1 0 1.666973 -1.030751 -0.872761 + 4 7 0 1.243577 0.777374 0.073491 + 5 1 0 1.276682 1.185906 -0.859701 + 6 1 0 -0.440238 1.115048 0.219024 + 7 6 0 -1.357296 0.562283 0.043423 + 8 1 0 -1.838601 0.971682 -0.847631 + 9 1 0 -1.974618 0.761536 0.921477 + 10 8 0 -1.153725 -0.809395 -0.090808 + 11 1 0 -0.220044 -1.013901 -0.111912 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088727 0.000000 + 3 H 1.092267 1.861988 0.000000 + 4 N 1.266410 2.027188 2.084220 0.000000 + 5 H 1.893973 2.879779 2.250793 1.019236 0.000000 + 6 H 2.473171 2.971028 3.199498 1.723495 2.028912 + 7 C 2.989987 3.381267 3.538834 2.609925 2.853486 + 8 H 3.697877 4.280448 4.037254 3.222739 3.122664 + 9 H 3.743510 3.887715 4.437653 3.328079 3.731439 + 10 O 2.626888 2.850983 2.935436 2.879564 3.237176 + 11 H 1.760544 2.020541 2.034701 2.320609 2.763790 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085072 0.000000 + 8 H 1.764576 1.092355 0.000000 + 9 H 1.724161 1.091681 1.786730 0.000000 + 10 O 2.075703 1.393183 2.052820 2.041179 0.000000 + 11 H 2.165740 1.949827 2.665248 2.701592 0.956048 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7895862 4.6259691 3.6813031 + Leave Link 202 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.7110536200 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038727135 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.7071809065 Hartrees. + Leave Link 301 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:41:23 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000875 -0.000174 -0.000122 + Rot= 1.000000 -0.000016 0.000033 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.413232675333 + Leave Link 401 at Thu Aug 8 20:41:25 2024, MaxMem= 939524096 cpu: 17.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.340365598107 + DIIS: error= 4.11D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.340365598107 IErMin= 1 ErrMin= 4.11D-04 + ErrMax= 4.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 5.54D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.11D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.595 Goal= None Shift= 0.000 + RMSDP=3.43D-05 MaxDP=1.13D-03 OVMax= 2.54D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.42D-05 CP: 1.00D+00 + E= -210.340407563287 Delta-E= -0.000041965179 Rises=F Damp=F + DIIS: error= 5.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.340407563287 IErMin= 2 ErrMin= 5.91D-05 + ErrMax= 5.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-06 BMatP= 5.54D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.402D-01 0.104D+01 + Coeff: -0.402D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.27D-06 MaxDP=2.23D-04 DE=-4.20D-05 OVMax= 8.68D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.91D-06 CP: 1.00D+00 1.17D+00 + E= -210.340410079277 Delta-E= -0.000002515991 Rises=F Damp=F + DIIS: error= 4.35D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.340410079277 IErMin= 3 ErrMin= 4.35D-05 + ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-07 BMatP= 1.42D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-01 0.398D+00 0.635D+00 + Coeff: -0.326D-01 0.398D+00 0.635D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.45D-06 MaxDP=1.60D-04 DE=-2.52D-06 OVMax= 4.60D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.25D-06 CP: 1.00D+00 1.20D+00 9.61D-01 + E= -210.340410663107 Delta-E= -0.000000583830 Rises=F Damp=F + DIIS: error= 1.49D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.340410663107 IErMin= 4 ErrMin= 1.49D-05 + ErrMax= 1.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 6.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.477D-02-0.597D-01 0.277D+00 0.787D+00 + Coeff: -0.477D-02-0.597D-01 0.277D+00 0.787D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.43D-06 MaxDP=5.65D-05 DE=-5.84D-07 OVMax= 2.06D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.58D-07 CP: 1.00D+00 1.21D+00 1.14D+00 9.89D-01 + E= -210.340410828245 Delta-E= -0.000000165138 Rises=F Damp=F + DIIS: error= 5.32D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.340410828245 IErMin= 5 ErrMin= 5.32D-06 + ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 1.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.267D-02-0.687D-01 0.995D-02 0.200D+00 0.856D+00 + Coeff: 0.267D-02-0.687D-01 0.995D-02 0.200D+00 0.856D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.14D-07 MaxDP=1.36D-05 DE=-1.65D-07 OVMax= 9.01D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.62D-07 CP: 1.00D+00 1.22D+00 1.19D+00 1.11D+00 1.14D+00 + E= -210.340410842152 Delta-E= -0.000000013906 Rises=F Damp=F + DIIS: error= 2.54D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.340410842152 IErMin= 6 ErrMin= 2.54D-06 + ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 7.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.166D-02-0.263D-01-0.185D-01 0.154D-01 0.402D+00 0.625D+00 + Coeff: 0.166D-02-0.263D-01-0.185D-01 0.154D-01 0.402D+00 0.625D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.46D-07 MaxDP=8.96D-06 DE=-1.39D-08 OVMax= 2.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.32D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.13D+00 1.25D+00 + CP: 9.88D-01 + E= -210.340410844061 Delta-E= -0.000000001909 Rises=F Damp=F + DIIS: error= 4.89D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.340410844061 IErMin= 7 ErrMin= 4.89D-07 + ErrMax= 4.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 1.88D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-04 0.461D-02-0.408D-02-0.302D-01-0.442D-01 0.155D+00 + Coeff-Com: 0.919D+00 + Coeff: -0.487D-04 0.461D-02-0.408D-02-0.302D-01-0.442D-01 0.155D+00 + Coeff: 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.70D-08 MaxDP=1.81D-06 DE=-1.91D-09 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.99D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.31D+00 + CP: 1.14D+00 1.18D+00 + E= -210.340410844308 Delta-E= -0.000000000248 Rises=F Damp=F + DIIS: error= 1.75D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.340410844308 IErMin= 8 ErrMin= 1.75D-07 + ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-11 BMatP= 1.25D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.424D-02 0.964D-03-0.107D-01-0.578D-01-0.211D-01 + Coeff-Com: 0.278D+00 0.806D+00 + Coeff: -0.188D-03 0.424D-02 0.964D-03-0.107D-01-0.578D-01-0.211D-01 + Coeff: 0.278D+00 0.806D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.38D-08 MaxDP=7.11D-07 DE=-2.48D-10 OVMax= 2.80D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.29D-08 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.32D+00 + CP: 1.18D+00 1.30D+00 1.19D+00 + E= -210.340410844338 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 8.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.340410844338 IErMin= 9 ErrMin= 8.03D-08 + ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-12 BMatP= 1.36D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.574D-06-0.408D-03 0.632D-03 0.324D-02 0.180D-02-0.190D-01 + Coeff-Com: -0.772D-01 0.158D-02 0.109D+01 + Coeff: 0.574D-06-0.408D-03 0.632D-03 0.324D-02 0.180D-02-0.190D-01 + Coeff: -0.772D-01 0.158D-02 0.109D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.04D-08 MaxDP=4.03D-07 DE=-2.98D-11 OVMax= 1.73D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.83D-09 CP: 1.00D+00 1.22D+00 1.20D+00 1.14D+00 1.33D+00 + CP: 1.19D+00 1.33D+00 1.36D+00 1.35D+00 + E= -210.340410844343 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.38D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.340410844343 IErMin=10 ErrMin= 2.38D-08 + ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 1.07D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.265D-04-0.682D-03-0.124D-04 0.218D-02 0.796D-02-0.217D-03 + Coeff-Com: -0.480D-01-0.116D+00 0.165D+00 0.990D+00 + Coeff: 0.265D-04-0.682D-03-0.124D-04 0.218D-02 0.796D-02-0.217D-03 + Coeff: -0.480D-01-0.116D+00 0.165D+00 0.990D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.21D-09 MaxDP=1.91D-07 DE=-4.77D-12 OVMax= 8.06D-07 + + SCF Done: E(RwB97XD) = -210.340410844 A.U. after 10 cycles + NFock= 10 Conv=0.42D-08 -V/T= 2.0031 + KE= 2.096965536114D+02 PE=-7.494996313278D+02 EE= 2.007554859655D+02 + Leave Link 502 at Thu Aug 8 20:42:13 2024, MaxMem= 939524096 cpu: 465.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.17941408D+02 + + Leave Link 801 at Thu Aug 8 20:42:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:42:14 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:42:14 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:43:07 2024, MaxMem= 939524096 cpu: 526.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.82D-02 9.85D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-02 4.47D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.01D-04 5.37D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 9.95D-06 6.25D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.82D-08 5.44D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.99D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.21D-12 2.45D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.04D-14 2.10D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 2049.2 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:46:35 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 1407.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.52091255D-01 2.73888239D-02-4.37426097D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.020958369 0.002649820 0.001319317 + 2 1 0.000436878 -0.000068587 -0.000008423 + 3 1 -0.001183328 -0.000533123 -0.000170677 + 4 7 0.026560676 0.000390817 -0.000437840 + 5 1 0.000515921 -0.000445905 -0.000284669 + 6 1 -0.002651790 0.001425039 0.001120679 + 7 6 -0.020775030 0.003046483 0.001275486 + 8 1 -0.001981379 -0.000746230 -0.000235825 + 9 1 -0.003893087 -0.001440681 -0.001064993 + 10 8 -0.016799521 -0.004177711 -0.000737862 + 11 1 -0.001187711 -0.000099922 -0.000775193 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.026560676 RMS 0.007655975 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.190871D+00 + 2 -0.136696D+00 0.876767D+00 + 3 -0.449539D-01 -0.213411D-01 0.635164D+00 + 4 -0.420763D-01 0.843233D-02 -0.358003D-02 0.303736D-01 + 5 0.627768D-02 -0.108572D+00 0.100740D+00 -0.105835D-01 0.132243D+00 + 6 -0.240109D-02 0.107104D+00 -0.271143D+00 0.527175D-02 -0.122981D+00 + 7 -0.576178D-01 0.268707D-01 0.453468D-01 0.695721D-02 0.389230D-03 + 8 0.250221D-01 -0.111419D+00 -0.935393D-01 -0.207171D-02 0.866593D-02 + 9 0.438498D-01 -0.982159D-01 -0.251881D+00 0.561883D-02 -0.127873D-01 + 10 -0.698979D-01 0.845584D-01 0.112620D-01 -0.587072D-02 0.127972D-02 + 11 0.103619D+00 -0.623962D+00 -0.324478D-01 0.535463D-03 -0.276202D-01 + 12 0.264918D-02 0.284172D-01 -0.114790D+00 -0.484763D-02 0.330917D-01 + 13 0.312334D-02 0.648448D-02 -0.525608D-02 0.164382D-01 0.390007D-02 + 14 0.741324D-03 -0.295639D-01 0.476735D-01 0.336424D-02 -0.485920D-02 + 15 0.287452D-02 -0.136111D-01 -0.462946D-02 0.418645D-03 0.198312D-02 + 16 0.235272D-02 0.213353D-01 -0.635127D-03 -0.127915D-02 -0.727741D-03 + 17 0.342088D-02 0.101341D-02 -0.126981D-02 -0.821149D-03 -0.254077D-03 + 18 0.142329D-04 0.216746D-03 0.129868D-03 -0.200306D-03 0.207735D-03 + 19 -0.935814D-02 -0.612469D-02 0.491163D-03 -0.995221D-04 0.297232D-04 + 20 -0.748771D-02 -0.189592D-01 -0.934325D-03 0.331462D-02 0.208532D-03 + 21 -0.119084D-02 -0.563006D-02 0.130270D-02 0.278676D-04 0.216054D-03 + 22 0.107999D-02 0.227068D-02 -0.145729D-03 -0.769636D-03 -0.166152D-03 + 23 -0.105728D-03 0.456103D-03 0.355165D-03 -0.196252D-03 0.895497D-05 + 24 -0.548816D-05 -0.305529D-03 -0.495299D-04 0.113078D-03 -0.976987D-04 + 25 0.963540D-03 0.242828D-02 0.568787D-03 -0.373475D-03 0.161879D-04 + 26 -0.265535D-03 0.553834D-03 -0.336844D-03 -0.741646D-04 -0.429688D-05 + 27 0.219992D-03 0.151489D-02 0.582363D-04 -0.176001D-03 -0.382537D-04 + 28 -0.256217D-01 -0.253795D-01 -0.266633D-02 0.275242D-02 0.353079D-03 + 29 0.149949D-01 0.110286D-01 0.142300D-02 -0.309242D-02 -0.572644D-05 + 30 0.171957D-02 0.230203D-02 -0.328862D-02 -0.911272D-03 -0.546235D-03 + 31 0.618120D-02 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-0.961828D-02 0.952881D-02 -0.243291D-01 -0.101133D+00 0.381641D-01 + 23 -0.439899D-02 0.743698D-02 -0.126096D-01 0.332445D-01 -0.706275D-01 + 24 0.179655D-03 0.886860D-03 -0.319325D-02 -0.940354D-01 0.693065D-01 + 25 -0.167439D-01 0.228957D-02 0.251379D-01 -0.131606D+00 0.223135D-01 + 26 -0.771192D-02 0.370517D-02 0.126588D-01 0.149844D-01 -0.468276D-01 + 27 -0.358022D-02 0.104871D-02 0.414016D-02 0.119955D+00 -0.253063D-01 + 28 0.156147D-01 -0.244982D-01 -0.126002D-02 -0.101174D+00 0.423244D-01 + 29 -0.857746D-02 -0.343035D-01 -0.237628D-02 0.639828D-02 -0.255703D+00 + 30 0.152523D-03 -0.656562D-02 -0.149176D-02 -0.905388D-03 -0.181609D-01 + 31 -0.137460D-01 -0.488439D-02 -0.685965D-03 0.589393D-03 0.232099D-01 + 32 0.238628D-02 0.233290D-02 -0.525269D-04 0.419320D-01 -0.167290D-01 + 33 0.163244D-03 -0.158690D-04 0.199658D-02 0.463246D-02 -0.861414D-03 + 21 22 23 24 25 + 21 0.567462D+00 + 22 -0.931508D-01 0.102866D+00 + 23 0.651387D-01 -0.478890D-01 0.956465D-01 + 24 -0.232325D+00 0.104090D+00 -0.779613D-01 0.242368D+00 + 25 0.119841D+00 0.939100D-02 -0.245168D-02 -0.133869D-01 0.140031D+00 + 26 -0.206404D-01 -0.670952D-02 0.286769D-02 0.647441D-02 -0.286924D-01 + 27 -0.220631D+00 0.166373D-01 -0.134330D-02 -0.203727D-01 -0.133635D+00 + 28 0.222723D-02 0.461463D-03 0.237010D-01 0.223580D-02 -0.325411D-03 + 29 -0.178241D-01 0.514221D-02 -0.315866D-01 0.226451D-02 0.453643D-02 + 30 -0.582997D-01 -0.177602D-02 0.228435D-01 0.138221D-01 0.144461D-02 + 31 0.521036D-02 -0.215944D-02 -0.191222D-02 0.182320D-02 -0.248308D-02 + 32 -0.159775D-02 0.138366D-02 -0.405565D-02 -0.890378D-03 0.116494D-02 + 33 -0.624263D-02 -0.115804D-02 0.359798D-02 -0.601085D-03 0.155919D-02 + 26 27 28 29 30 + 26 0.677749D-01 + 27 0.341700D-01 0.231755D+00 + 28 0.292168D-01 0.236666D-02 0.610807D+00 + 29 -0.237829D-01 -0.947461D-02 -0.126063D+00 0.402741D+00 + 30 -0.273867D-01 0.645499D-02 -0.112220D-01 0.367079D-01 0.261762D-01 + 31 -0.121662D-02 -0.311565D-02 -0.491913D+00 0.101885D+00 0.105037D-01 + 32 -0.419116D-02 0.590288D-03 0.689510D-01 -0.534667D-01 -0.660731D-02 + 33 -0.464626D-02 -0.133075D-02 0.752071D-02 -0.672624D-02 0.115229D-01 + 31 32 33 + 31 0.509157D+00 + 32 -0.107990D+00 0.746820D-01 + 33 -0.103734D-01 0.844818D-02 -0.655934D-02 + Leave Link 716 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 23 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000014879 + Cycle 3 NS= 96 Truncation Error = 0.000000020 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 34 + Maximum DWI gradient std dev = 0.000487552 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.340411 + Old End Point Energy = -210.340411 + Corrected End Point Energy = -210.340411 + Predictor End-Start Dist. = 0.077110 + Old End-Start Dist. = 0.077110 + New End-Start Dist. = 0.077098 + New End-Old End Dist. = 0.000045 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 23 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.448120 -0.471958 0.039871 + 2 1 1.480165 -1.020433 0.979802 + 3 1 1.666972 -1.030743 -0.872752 + 4 7 1.243576 0.777375 0.073491 + 5 1 1.276683 1.185906 -0.859696 + 6 1 -0.440230 1.115045 0.219025 + 7 6 -1.357297 0.562282 0.043423 + 8 1 -1.838598 0.971682 -0.847629 + 9 1 -1.974608 0.761536 0.921471 + 10 8 -1.153725 -0.809395 -0.090808 + 11 1 -0.220038 -1.013903 -0.111913 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07710 + NET REACTION COORDINATE UP TO THIS POINT = 1.76046 + # OF POINTS ALONG THE PATH = 23 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 24 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.453390 -0.471342 0.040203 + 2 1 0 1.481984 -1.020558 0.979834 + 3 1 0 1.663836 -1.032291 -0.873235 + 4 7 0 1.249368 0.777498 0.073389 + 5 1 0 1.278420 1.184645 -0.860550 + 6 1 0 -0.448088 1.118913 0.222428 + 7 6 0 -1.362643 0.562967 0.043736 + 8 1 0 -1.844320 0.969638 -0.848406 + 9 1 0 -1.986232 0.757358 0.918343 + 10 8 0 -1.156953 -0.810147 -0.090937 + 11 1 0 -0.223587 -1.013881 -0.114310 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088743 0.000000 + 3 H 1.092392 1.862008 0.000000 + 4 N 1.265831 2.027007 2.084039 0.000000 + 5 H 1.893216 2.879475 2.250225 1.019242 0.000000 + 6 H 2.485505 2.979292 3.207551 1.737853 2.039115 + 7 C 2.999975 3.387585 3.541929 2.620974 2.859970 + 8 H 3.706877 4.285748 4.039244 3.233810 3.130156 + 9 H 3.756572 3.897857 4.442477 3.344169 3.742324 + 10 O 2.635503 2.855663 2.935675 2.887560 3.240762 + 11 H 1.769314 2.026368 2.034373 2.326772 2.765216 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085089 0.000000 + 8 H 1.765909 1.092388 0.000000 + 9 H 1.726531 1.091599 1.785106 0.000000 + 10 O 2.078933 1.394951 2.052770 2.040447 0.000000 + 11 H 2.170854 1.951635 2.664586 2.703808 0.955628 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7815605 4.5941026 3.6605367 + Leave Link 202 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.5112900377 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038786135 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.5074114242 Hartrees. + Leave Link 301 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.17D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:48:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000779 -0.000146 -0.000117 + Rot= 1.000000 -0.000021 0.000035 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.414572150630 + Leave Link 401 at Thu Aug 8 20:48:59 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.341384818221 + DIIS: error= 3.63D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.341384818221 IErMin= 1 ErrMin= 3.63D-04 + ErrMax= 3.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.53D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.63D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.594 Goal= None Shift= 0.000 + RMSDP=3.11D-05 MaxDP=9.94D-04 OVMax= 2.37D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.10D-05 CP: 1.00D+00 + E= -210.341420341099 Delta-E= -0.000035522878 Rises=F Damp=F + DIIS: error= 5.38D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.341420341099 IErMin= 2 ErrMin= 5.38D-05 + ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 4.53D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.412D-01 0.104D+01 + Coeff: -0.412D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.53D-06 MaxDP=2.07D-04 DE=-3.55D-05 OVMax= 7.73D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.44D-06 CP: 1.00D+00 1.17D+00 + E= -210.341422500432 Delta-E= -0.000002159333 Rises=F Damp=F + DIIS: error= 3.68D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.341422500432 IErMin= 3 ErrMin= 3.68D-05 + ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 1.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.344D-01 0.404D+00 0.631D+00 + Coeff: -0.344D-01 0.404D+00 0.631D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.25D-06 MaxDP=1.38D-04 DE=-2.16D-06 OVMax= 4.11D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.05D-06 CP: 1.00D+00 1.20D+00 9.53D-01 + E= -210.341423010351 Delta-E= -0.000000509919 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.341423010351 IErMin= 4 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 5.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-02-0.611D-01 0.260D+00 0.805D+00 + Coeff: -0.465D-02-0.611D-01 0.260D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.31D-06 MaxDP=5.02D-05 DE=-5.10D-07 OVMax= 1.84D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.03D-07 CP: 1.00D+00 1.21D+00 1.13D+00 1.01D+00 + E= -210.341423144233 Delta-E= -0.000000133882 Rises=F Damp=F + DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.341423144233 IErMin= 5 ErrMin= 5.08D-06 + ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-09 BMatP= 1.05D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-02-0.695D-01 0.891D-02 0.218D+00 0.840D+00 + Coeff: 0.277D-02-0.695D-01 0.891D-02 0.218D+00 0.840D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.64D-07 MaxDP=1.19D-05 DE=-1.34D-07 OVMax= 8.54D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.46D-07 CP: 1.00D+00 1.22D+00 1.18D+00 1.14D+00 1.12D+00 + E= -210.341423156221 Delta-E= -0.000000011988 Rises=F Damp=F + DIIS: error= 2.39D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.341423156221 IErMin= 6 ErrMin= 2.39D-06 + ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.47D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.173D-02-0.266D-01-0.186D-01 0.201D-01 0.394D+00 0.629D+00 + Coeff: 0.173D-02-0.266D-01-0.186D-01 0.201D-01 0.394D+00 0.629D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.38D-07 MaxDP=7.67D-06 DE=-1.20D-08 OVMax= 2.14D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.73D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.16D+00 1.24D+00 + CP: 9.95D-01 + E= -210.341423157967 Delta-E= -0.000000001745 Rises=F Damp=F + DIIS: error= 5.24D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.341423157967 IErMin= 7 ErrMin= 5.24D-07 + ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.340D-04 0.458D-02-0.419D-02-0.319D-01-0.425D-01 0.165D+00 + Coeff-Com: 0.909D+00 + Coeff: -0.340D-04 0.458D-02-0.419D-02-0.319D-01-0.425D-01 0.165D+00 + Coeff: 0.909D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.41D-08 MaxDP=1.91D-06 DE=-1.75D-09 OVMax= 1.03D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.88D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.30D+00 + CP: 1.15D+00 1.18D+00 + E= -210.341423158210 Delta-E= -0.000000000244 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.341423158210 IErMin= 8 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.211D-03 0.455D-02 0.114D-02-0.119D-01-0.615D-01-0.266D-01 + Coeff-Com: 0.271D+00 0.824D+00 + Coeff: -0.211D-03 0.455D-02 0.114D-02-0.119D-01-0.615D-01-0.266D-01 + Coeff: 0.271D+00 0.824D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.55D-08 MaxDP=8.73D-07 DE=-2.44D-10 OVMax= 3.41D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.31D+00 + CP: 1.20D+00 1.31D+00 1.23D+00 + E= -210.341423158251 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 8.45D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.341423158251 IErMin= 9 ErrMin= 8.45D-08 + ErrMax= 8.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 1.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.176D-05-0.510D-03 0.691D-03 0.417D-02 0.217D-02-0.223D-01 + Coeff-Com: -0.895D-01 0.379D-02 0.110D+01 + Coeff: 0.176D-05-0.510D-03 0.691D-03 0.417D-02 0.217D-02-0.223D-01 + Coeff: -0.895D-01 0.379D-02 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.13D-08 MaxDP=4.52D-07 DE=-4.04D-11 OVMax= 2.04D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.13D-09 CP: 1.00D+00 1.22D+00 1.19D+00 1.17D+00 1.32D+00 + CP: 1.21D+00 1.35D+00 1.43D+00 1.37D+00 + E= -210.341423158250 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.34D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin= 9 EnMin= -210.341423158251 IErMin=10 ErrMin= 2.34D-08 + ErrMax= 2.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-13 BMatP= 1.26D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.302D-04-0.765D-03-0.318D-04 0.262D-02 0.865D-02-0.249D-03 + Coeff-Com: -0.512D-01-0.118D+00 0.187D+00 0.972D+00 + Coeff: 0.302D-04-0.765D-03-0.318D-04 0.262D-02 0.865D-02-0.249D-03 + Coeff: -0.512D-01-0.118D+00 0.187D+00 0.972D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.40D-09 MaxDP=1.99D-07 DE= 6.82D-13 OVMax= 8.73D-07 + + SCF Done: E(RwB97XD) = -210.341423158 A.U. after 10 cycles + NFock= 10 Conv=0.44D-08 -V/T= 2.0031 + KE= 2.096903695068D+02 PE=-7.490978871626D+02 EE= 2.005586830734D+02 + Leave Link 502 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 478.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18073493D+02 + + Leave Link 801 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:49:49 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:49:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:50:43 2024, MaxMem= 939524096 cpu: 534.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-02 9.60D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-02 4.74D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.13D-04 5.50D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-05 6.34D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.89D-08 5.50D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.94D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.19D-12 2.43D-07. + 6 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.03D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 20:54:09 2024, MaxMem= 939524096 cpu: 2027.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 20:54:10 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 20:54:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 1406.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.49301385D-01 2.45618944D-02-4.39218687D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.019755369 0.002109036 0.001226601 + 2 1 0.000731114 -0.000011665 0.000025278 + 3 1 -0.000864224 -0.000458307 -0.000122766 + 4 7 0.025617736 0.000711375 -0.000486672 + 5 1 0.000605827 -0.000377796 -0.000258189 + 6 1 -0.002438517 0.001094443 0.001088776 + 7 6 -0.020505912 0.002266462 0.001154788 + 8 1 -0.001732807 -0.000584988 -0.000263286 + 9 1 -0.003634472 -0.001275776 -0.000983030 + 10 8 -0.016431326 -0.003573300 -0.000600065 + 11 1 -0.001102787 0.000100518 -0.000781436 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.025617736 RMS 0.007374785 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.189223D+00 + 2 -0.134694D+00 0.880403D+00 + 3 -0.435829D-01 -0.211898D-01 0.635287D+00 + 4 -0.422336D-01 0.762847D-02 -0.283127D-02 0.302508D-01 + 5 0.574515D-02 -0.108828D+00 0.100838D+00 -0.100562D-01 0.132452D+00 + 6 -0.195113D-02 0.107117D+00 -0.271039D+00 0.467421D-02 -0.123059D+00 + 7 -0.570842D-01 0.257155D-01 0.434585D-01 0.703465D-02 0.408529D-03 + 8 0.240576D-01 -0.111901D+00 -0.939468D-01 -0.197041D-02 0.868740D-02 + 9 0.422066D-01 -0.985910D-01 -0.251981D+00 0.541341D-02 -0.128410D-01 + 10 -0.693710D-01 0.852888D-01 0.110801D-01 -0.601074D-02 0.127868D-02 + 11 0.103105D+00 -0.627127D+00 -0.323975D-01 0.683376D-03 -0.275885D-01 + 12 0.240215D-02 0.285097D-01 -0.114747D+00 -0.484715D-02 0.331287D-01 + 13 0.313655D-02 0.642910D-02 -0.539441D-02 0.165246D-01 0.382994D-02 + 14 0.870137D-03 -0.296185D-01 0.477357D-01 0.340697D-02 -0.486392D-02 + 15 0.287063D-02 -0.136282D-01 -0.470785D-02 0.375259D-03 0.197450D-02 + 16 0.210899D-02 0.202426D-01 -0.628593D-03 -0.118249D-02 -0.698549D-03 + 17 0.324933D-02 0.983206D-03 -0.122617D-02 -0.787360D-03 -0.240550D-03 + 18 -0.642289D-05 0.206982D-03 0.122281D-03 -0.189281D-03 0.206118D-03 + 19 -0.897309D-02 -0.574940D-02 0.517005D-03 -0.114956D-03 0.346809D-04 + 20 -0.714814D-02 -0.180152D-01 -0.883214D-03 0.314803D-02 0.173182D-03 + 21 -0.115418D-02 -0.543498D-02 0.123189D-02 0.201466D-04 0.204721D-03 + 22 0.102796D-02 0.215316D-02 -0.131734D-03 -0.731857D-03 -0.158337D-03 + 23 -0.105618D-03 0.420638D-03 0.348747D-03 -0.188038D-03 0.972660D-05 + 24 -0.435911D-05 -0.289660D-03 -0.469847D-04 0.107875D-03 -0.964523D-04 + 25 0.913147D-03 0.228391D-02 0.550558D-03 -0.352716D-03 0.204415D-04 + 26 -0.262088D-03 0.506488D-03 -0.335536D-03 -0.704733D-04 -0.143520D-05 + 27 0.216409D-03 0.147425D-02 0.603219D-04 -0.171004D-03 -0.360757D-04 + 28 -0.247589D-01 -0.244807D-01 -0.258099D-02 0.262429D-02 0.309513D-03 + 29 0.143073D-01 0.103536D-01 0.133456D-02 -0.294826D-02 0.147348D-04 + 30 0.170974D-02 0.222879D-02 -0.324616D-02 -0.874965D-03 -0.533928D-03 + 31 0.601062D-02 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-0.952446D-02 0.947649D-02 -0.242913D-01 -0.101311D+00 0.376894D-01 + 23 -0.443565D-02 0.746978D-02 -0.127158D-01 0.329090D-01 -0.702272D-01 + 24 0.171195D-03 0.898797D-03 -0.320908D-02 -0.941201D-01 0.689665D-01 + 25 -0.166391D-01 0.224597D-02 0.249542D-01 -0.133444D+00 0.217622D-01 + 26 -0.778838D-02 0.368613D-02 0.127347D-01 0.144987D-01 -0.465121D-01 + 27 -0.370948D-02 0.107328D-02 0.433595D-02 0.120803D+00 -0.245384D-01 + 28 0.154707D-01 -0.243492D-01 -0.121492D-02 -0.101176D+00 0.425912D-01 + 29 -0.771491D-02 -0.340554D-01 -0.240535D-02 0.609060D-02 -0.253402D+00 + 30 0.275421D-03 -0.663858D-02 -0.148462D-02 -0.908792D-03 -0.179571D-01 + 31 -0.129684D-01 -0.482888D-02 -0.684670D-03 0.338715D-03 0.220829D-01 + 32 0.230613D-02 0.239212D-02 -0.595187D-04 0.419524D-01 -0.164395D-01 + 33 0.184997D-03 -0.868668D-05 0.197708D-02 0.467934D-02 -0.863876D-03 + 21 22 23 24 25 + 21 0.567171D+00 + 22 -0.932450D-01 0.102912D+00 + 23 0.647821D-01 -0.475502D-01 0.952074D-01 + 24 -0.232638D+00 0.104104D+00 -0.775784D-01 0.242841D+00 + 25 0.120610D+00 0.946733D-02 -0.238332D-02 -0.132967D-01 0.141869D+00 + 26 -0.198194D-01 -0.669548D-02 0.283929D-02 0.643286D-02 -0.283194D-01 + 27 -0.219503D+00 0.167715D-01 -0.125922D-02 -0.204773D-01 -0.134451D+00 + 28 0.237304D-02 0.360824D-03 0.236243D-01 0.223140D-02 -0.508165D-03 + 29 -0.176180D-01 0.533759D-02 -0.315656D-01 0.223296D-02 0.471368D-02 + 30 -0.581110D-01 -0.188882D-02 0.228468D-01 0.137866D-01 0.156287D-02 + 31 0.509636D-02 -0.204689D-02 -0.185920D-02 0.179349D-02 -0.234227D-02 + 32 -0.168626D-02 0.138098D-02 -0.403731D-02 -0.880352D-03 0.116448D-02 + 33 -0.632097D-02 -0.115990D-02 0.359145D-02 -0.588670D-03 0.156294D-02 + 26 27 28 29 30 + 26 0.674150D-01 + 27 0.331977D-01 0.230620D+00 + 28 0.293843D-01 0.235980D-02 0.612958D+00 + 29 -0.236473D-01 -0.937509D-02 -0.126936D+00 0.399928D+00 + 30 -0.272621D-01 0.637126D-02 -0.127143D-01 0.366402D-01 0.261297D-01 + 31 -0.116790D-02 -0.309026D-02 -0.494745D+00 0.102731D+00 0.119275D-01 + 32 -0.423146D-02 0.589308D-03 0.688665D-01 -0.534744D-01 -0.678108D-02 + 33 -0.465866D-02 -0.131938D-02 0.881985D-02 -0.698797D-02 0.115483D-01 + 31 32 33 + 31 0.511354D+00 + 32 -0.108261D+00 0.742041D-01 + 33 -0.118725D-01 0.867603D-02 -0.653246D-02 + Leave Link 716 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 24 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000013018 + Cycle 3 NS= 96 Truncation Error = 0.000000019 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000007 at pt 17 + Maximum DWI gradient std dev = 0.000413131 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.341423 + Old End Point Energy = -210.341423 + Corrected End Point Energy = -210.341423 + Predictor End-Start Dist. = 0.077112 + Old End-Start Dist. = 0.077112 + New End-Start Dist. = 0.077103 + New End-Old End Dist. = 0.000039 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 24 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.453389 -0.471344 0.040202 + 2 1 1.481986 -1.020557 0.979833 + 3 1 1.663836 -1.032284 -0.873227 + 4 7 1.249368 0.777499 0.073389 + 5 1 1.278420 1.184645 -0.860545 + 6 1 -0.448081 1.118910 0.222429 + 7 6 -1.362644 0.562967 0.043736 + 8 1 -1.844317 0.969638 -0.848405 + 9 1 -1.986224 0.757358 0.918337 + 10 8 -1.156953 -0.810146 -0.090938 + 11 1 -0.223583 -1.013883 -0.114311 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07710 + NET REACTION COORDINATE UP TO THIS POINT = 1.83756 + # OF POINTS ALONG THE PATH = 24 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 25 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.458598 -0.470824 0.040526 + 2 1 0 1.484729 -1.020519 0.979962 + 3 1 0 1.661504 -1.033680 -0.873585 + 4 7 0 1.255211 0.777687 0.073272 + 5 1 0 1.280489 1.183523 -0.861357 + 6 1 0 -0.455657 1.121980 0.225895 + 7 6 0 -1.368151 0.563491 0.044033 + 8 1 0 -1.849560 0.967981 -0.849292 + 9 1 0 -1.997604 0.753482 0.915303 + 10 8 0 -1.160258 -0.810821 -0.091046 + 11 1 0 -0.227039 -1.013281 -0.116853 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088755 0.000000 + 3 H 1.092510 1.862004 0.000000 + 4 N 1.265393 2.026897 2.083906 0.000000 + 5 H 1.892612 2.879231 2.249736 1.019250 0.000000 + 6 H 2.497150 2.987310 3.215291 1.751827 2.049416 + 7 C 3.010038 3.394698 3.545671 2.632253 2.866961 + 8 H 3.715622 4.291595 4.041634 3.244524 3.137485 + 9 H 3.769548 3.908697 4.447825 3.360120 3.753312 + 10 O 2.644110 2.861292 2.936729 2.895661 3.244694 + 11 H 1.777752 2.033028 2.034615 2.332548 2.766384 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085186 0.000000 + 8 H 1.767119 1.092427 0.000000 + 9 H 1.728779 1.091522 1.783738 0.000000 + 10 O 2.081499 1.396495 2.052854 2.039836 0.000000 + 11 H 2.174646 1.953005 2.663539 2.705864 0.955277 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7748089 4.5620731 3.6397286 + Leave Link 202 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.3127640440 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038843137 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.3088797303 Hartrees. + Leave Link 301 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 20:56:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000692 -0.000120 -0.000112 + Rot= 1.000000 -0.000025 0.000038 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.415866288582 + Leave Link 401 at Thu Aug 8 20:56:33 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.342357395501 + DIIS: error= 3.20D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.342357395501 IErMin= 1 ErrMin= 3.20D-04 + ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 3.75D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.593 Goal= None Shift= 0.000 + RMSDP=2.85D-05 MaxDP=8.82D-04 OVMax= 2.22D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.85D-05 CP: 1.00D+00 + E= -210.342387995237 Delta-E= -0.000030599736 Rises=F Damp=F + DIIS: error= 4.90D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.342387995237 IErMin= 2 ErrMin= 4.90D-05 + ErrMax= 4.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.75D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.416D-01 0.104D+01 + Coeff: -0.416D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.94D-06 MaxDP=1.92D-04 DE=-3.06D-05 OVMax= 6.91D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.07D-06 CP: 1.00D+00 1.17D+00 + E= -210.342389871072 Delta-E= -0.000001875835 Rises=F Damp=F + DIIS: error= 3.22D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.342389871072 IErMin= 3 ErrMin= 3.22D-05 + ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-07 BMatP= 1.09D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.366D-01 0.414D+00 0.622D+00 + Coeff: -0.366D-01 0.414D+00 0.622D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.09D-06 MaxDP=1.30D-04 DE=-1.88D-06 OVMax= 3.70D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.90D-06 CP: 1.00D+00 1.19D+00 9.41D-01 + E= -210.342390336491 Delta-E= -0.000000465420 Rises=F Damp=F + DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.342390336491 IErMin= 4 ErrMin= 1.25D-05 + ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-08 BMatP= 5.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.453D-02-0.623D-01 0.239D+00 0.828D+00 + Coeff: -0.453D-02-0.623D-01 0.239D+00 0.828D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-06 MaxDP=4.58D-05 DE=-4.65D-07 OVMax= 1.64D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.58D-07 CP: 1.00D+00 1.21D+00 1.12D+00 1.04D+00 + E= -210.342390447063 Delta-E= -0.000000110572 Rises=F Damp=F + DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.342390447063 IErMin= 5 ErrMin= 4.76D-06 + ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-09 BMatP= 8.34D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-02-0.700D-01 0.571D-02 0.233D+00 0.828D+00 + Coeff: 0.292D-02-0.700D-01 0.571D-02 0.233D+00 0.828D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.24D-07 MaxDP=1.05D-05 DE=-1.11D-07 OVMax= 8.04D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.33D-07 CP: 1.00D+00 1.22D+00 1.16D+00 1.17D+00 1.11D+00 + E= -210.342390457583 Delta-E= -0.000000010519 Rises=F Damp=F + DIIS: error= 2.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.342390457583 IErMin= 6 ErrMin= 2.21D-06 + ErrMax= 2.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 5.73D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-02-0.265D-01-0.188D-01 0.234D-01 0.383D+00 0.637D+00 + Coeff: 0.179D-02-0.265D-01-0.188D-01 0.234D-01 0.383D+00 0.637D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=6.48D-06 DE=-1.05D-08 OVMax= 2.01D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 8.24D-08 CP: 1.00D+00 1.22D+00 1.17D+00 1.19D+00 1.23D+00 + CP: 1.01D+00 + E= -210.342390459143 Delta-E= -0.000000001561 Rises=F Damp=F + DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.342390459143 IErMin= 7 ErrMin= 5.49D-07 + ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 1.36D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-04 0.457D-02-0.424D-02-0.342D-01-0.414D-01 0.183D+00 + Coeff-Com: 0.893D+00 + Coeff: -0.187D-04 0.457D-02-0.424D-02-0.342D-01-0.414D-01 0.183D+00 + Coeff: 0.893D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.20D-08 MaxDP=2.02D-06 DE=-1.56D-09 OVMax= 1.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.80D-08 CP: 1.00D+00 1.22D+00 1.18D+00 1.20D+00 1.29D+00 + CP: 1.17D+00 1.17D+00 + E= -210.342390459395 Delta-E= -0.000000000251 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.342390459395 IErMin= 8 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-11 BMatP= 1.19D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.237D-03 0.488D-02 0.136D-02-0.132D-01-0.653D-01-0.301D-01 + Coeff-Com: 0.265D+00 0.837D+00 + Coeff: -0.237D-03 0.488D-02 0.136D-02-0.132D-01-0.653D-01-0.301D-01 + Coeff: 0.265D+00 0.837D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.01D-06 DE=-2.51D-10 OVMax= 4.14D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.39D-08 CP: 1.00D+00 1.22D+00 1.18D+00 1.20D+00 1.31D+00 + CP: 1.23D+00 1.32D+00 1.26D+00 + E= -210.342390459436 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 8.63D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.342390459436 IErMin= 9 ErrMin= 8.63D-08 + ErrMax= 8.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.115D-05-0.569D-03 0.719D-03 0.497D-02 0.207D-02-0.263D-01 + Coeff-Com: -0.972D-01 0.127D-01 0.110D+01 + Coeff: 0.115D-05-0.569D-03 0.719D-03 0.497D-02 0.207D-02-0.263D-01 + Coeff: -0.972D-01 0.127D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=4.85D-07 DE=-4.09D-11 OVMax= 2.27D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.30D-09 CP: 1.00D+00 1.22D+00 1.17D+00 1.20D+00 1.31D+00 + CP: 1.23D+00 1.36D+00 1.47D+00 1.38D+00 + E= -210.342390459438 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 2.46D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.342390459438 IErMin=10 ErrMin= 2.46D-08 + ErrMax= 2.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 1.41D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.333D-04-0.826D-03-0.588D-04 0.301D-02 0.909D-02-0.692D-03 + Coeff-Com: -0.527D-01-0.115D+00 0.199D+00 0.958D+00 + Coeff: 0.333D-04-0.826D-03-0.588D-04 0.301D-02 0.909D-02-0.692D-03 + Coeff: -0.527D-01-0.115D+00 0.199D+00 0.958D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.43D-09 MaxDP=1.97D-07 DE=-2.61D-12 OVMax= 8.89D-07 + + SCF Done: E(RwB97XD) = -210.342390459 A.U. after 10 cycles + NFock= 10 Conv=0.44D-08 -V/T= 2.0031 + KE= 2.096841483012D+02 PE=-7.486982481800D+02 EE= 2.003628296891D+02 + Leave Link 502 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 469.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18265777D+02 + + Leave Link 801 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 20:57:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 20:58:15 2024, MaxMem= 939524096 cpu: 526.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.80D-02 9.27D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 5.01D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.24D-04 5.62D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.02D-05 6.42D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 7.95D-08 5.54D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.77D-10 2.90D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.18D-12 2.41D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.02D-14 2.04D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 2021.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:01:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 1369.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.46890371D-01 2.20807139D-02-4.41025733D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.018692977 0.001723331 0.001145563 + 2 1 0.000958209 0.000034440 0.000051603 + 3 1 -0.000593034 -0.000395942 -0.000082575 + 4 7 0.024684670 0.000908677 -0.000526666 + 5 1 0.000672183 -0.000322452 -0.000234455 + 6 1 -0.002264011 0.000819496 0.001062122 + 7 6 -0.020116875 0.001620243 0.001047200 + 8 1 -0.001519286 -0.000447134 -0.000282267 + 9 1 -0.003406419 -0.001132017 -0.000914558 + 10 8 -0.016075273 -0.003069977 -0.000470443 + 11 1 -0.001033141 0.000261335 -0.000795526 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.024684670 RMS 0.007108825 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.187706D+00 + 2 -0.132938D+00 0.883269D+00 + 3 -0.421759D-01 -0.210750D-01 0.635468D+00 + 4 -0.423863D-01 0.700126D-02 -0.230764D-02 0.301420D-01 + 5 0.534350D-02 -0.109018D+00 0.100903D+00 -0.966553D-02 0.132597D+00 + 6 -0.167672D-02 0.107113D+00 -0.270983D+00 0.427650D-02 -0.123103D+00 + 7 -0.566411D-01 0.247129D-01 0.417714D-01 0.710812D-02 0.420459D-03 + 8 0.232086D-01 -0.112313D+00 -0.943054D-01 -0.187668D-02 0.870505D-02 + 9 0.407147D-01 -0.989207D-01 -0.252054D+00 0.523019D-02 -0.128902D-01 + 10 -0.688656D-01 0.858255D-01 0.108801D-01 -0.616556D-02 0.128210D-02 + 11 0.102558D+00 -0.629655D+00 -0.323138D-01 0.811526D-03 -0.275519D-01 + 12 0.216238D-02 0.286186D-01 -0.114737D+00 -0.484125D-02 0.331622D-01 + 13 0.314078D-02 0.637004D-02 -0.550999D-02 0.166056D-01 0.376962D-02 + 14 0.997803D-03 -0.296600D-01 0.477907D-01 0.344020D-02 -0.486872D-02 + 15 0.285860D-02 -0.136454D-01 -0.477724D-02 0.335316D-03 0.196636D-02 + 16 0.186618D-02 0.192628D-01 -0.622908D-03 -0.107222D-02 -0.667523D-03 + 17 0.311134D-02 0.944972D-03 -0.118501D-02 -0.760384D-03 -0.229781D-03 + 18 -0.216072D-04 0.193833D-03 0.117926D-03 -0.181017D-03 0.203839D-03 + 19 -0.859302D-02 -0.541911D-02 0.540783D-03 -0.130642D-03 0.390881D-04 + 20 -0.687933D-02 -0.171692D-01 -0.840817D-03 0.300085D-02 0.145028D-03 + 21 -0.112962D-02 -0.525528D-02 0.116304D-02 0.148462D-04 0.194799D-03 + 22 0.984272D-03 0.204585D-02 -0.120185D-03 -0.697463D-03 -0.151722D-03 + 23 -0.102901D-03 0.389758D-03 0.342102D-03 -0.181126D-03 0.994310D-05 + 24 -0.302197D-05 -0.273672D-03 -0.447937D-04 0.102881D-03 -0.953325D-04 + 25 0.872644D-03 0.215216D-02 0.534261D-03 -0.334189D-03 0.235768D-04 + 26 -0.255365D-03 0.464992D-03 -0.333257D-03 -0.677064D-04 0.000000D+00 + 27 0.215343D-03 0.143601D-02 0.629193D-04 -0.166499D-03 -0.341322D-04 + 28 -0.239894D-01 -0.236600D-01 -0.250829D-02 0.250970D-02 0.273762D-03 + 29 0.136853D-01 0.974324D-02 0.125131D-02 -0.281800D-02 0.300193D-04 + 30 0.170235D-02 0.216166D-02 -0.320523D-02 -0.838508D-03 -0.520681D-03 + 31 0.590507D-02 0.146463D-01 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0.942686D-02 -0.242635D-01 -0.101344D+00 0.372373D-01 + 23 -0.445355D-02 0.749474D-02 -0.128075D-01 0.325867D-01 -0.699186D-01 + 24 0.158638D-03 0.916215D-03 -0.323763D-02 -0.940858D-01 0.687097D-01 + 25 -0.165307D-01 0.220437D-02 0.247715D-01 -0.135186D+00 0.212709D-01 + 26 -0.784514D-02 0.366312D-02 0.127920D-01 0.140579D-01 -0.462450D-01 + 27 -0.382987D-02 0.109456D-02 0.452114D-02 0.121581D+00 -0.238490D-01 + 28 0.153186D-01 -0.242116D-01 -0.116800D-02 -0.101160D+00 0.428711D-01 + 29 -0.690535D-02 -0.338741D-01 -0.244260D-02 0.583986D-02 -0.251462D+00 + 30 0.394388D-03 -0.672728D-02 -0.146801D-02 -0.893655D-03 -0.177861D-01 + 31 -0.122653D-01 -0.476438D-02 -0.680247D-03 0.612295D-04 0.210923D-01 + 32 0.227386D-02 0.244193D-02 -0.632609D-04 0.419762D-01 -0.161746D-01 + 33 0.210138D-03 0.000000D+00 0.196052D-02 0.472859D-02 -0.865729D-03 + 21 22 23 24 25 + 21 0.566997D+00 + 22 -0.932217D-01 0.102819D+00 + 23 0.645170D-01 -0.472186D-01 0.948556D-01 + 24 -0.232988D+00 0.104002D+00 -0.772979D-01 0.243337D+00 + 25 0.121316D+00 0.952863D-02 -0.232119D-02 -0.131990D-01 0.143625D+00 + 26 -0.190822D-01 -0.668889D-02 0.281599D-02 0.639936D-02 -0.279915D-01 + 27 -0.218426D+00 0.169023D-01 -0.118514D-02 -0.205639D-01 -0.135199D+00 + 28 0.252864D-02 0.273113D-03 0.235351D-01 0.222373D-02 -0.679210D-03 + 29 -0.174298D-01 0.551896D-02 -0.315433D-01 0.220539D-02 0.487482D-02 + 30 -0.579653D-01 -0.198857D-02 0.228603D-01 0.137608D-01 0.166408D-02 + 31 0.500569D-02 -0.194733D-02 -0.181003D-02 0.176335D-02 -0.221645D-02 + 32 -0.179292D-02 0.137754D-02 -0.401578D-02 -0.868318D-03 0.116443D-02 + 33 -0.637212D-02 -0.116251D-02 0.358019D-02 -0.577450D-03 0.156679D-02 + 26 27 28 29 30 + 26 0.670883D-01 + 27 0.323170D-01 0.229523D+00 + 28 0.295481D-01 0.235418D-02 0.614865D+00 + 29 -0.234995D-01 -0.927688D-02 -0.127442D+00 0.397400D+00 + 30 -0.271418D-01 0.629171D-02 -0.143166D-01 0.366035D-01 0.261564D-01 + 31 -0.112481D-02 -0.306920D-02 -0.497297D+00 0.103169D+00 0.134489D-01 + 32 -0.427314D-02 0.587684D-03 0.684629D-01 -0.533530D-01 -0.694384D-02 + 33 -0.466813D-02 -0.130868D-02 0.102318D-01 -0.725285D-02 0.115206D-01 + 31 32 33 + 31 0.513378D+00 + 32 -0.108245D+00 0.736384D-01 + 33 -0.134885D-01 0.890571D-02 -0.647316D-02 + Leave Link 716 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 25 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011057 + Cycle 3 NS= 96 Truncation Error = 0.000000017 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000027 at pt 18 + Maximum DWI gradient std dev = 0.000367042 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.342390 + Old End Point Energy = -210.342390 + Corrected End Point Energy = -210.342390 + Predictor End-Start Dist. = 0.077115 + Old End-Start Dist. = 0.077115 + New End-Start Dist. = 0.077107 + New End-Old End Dist. = 0.000032 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 25 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.458597 -0.470825 0.040525 + 2 1 1.484731 -1.020519 0.979961 + 3 1 1.661504 -1.033674 -0.873579 + 4 7 1.255210 0.777688 0.073272 + 5 1 1.280490 1.183523 -0.861352 + 6 1 -0.455659 1.121979 0.225896 + 7 6 -1.368151 0.563491 0.044034 + 8 1 -1.849558 0.967981 -0.849291 + 9 1 -1.997596 0.753482 0.915298 + 10 8 -1.160258 -0.810821 -0.091047 + 11 1 -0.227037 -1.013283 -0.116853 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 1.91467 + # OF POINTS ALONG THE PATH = 25 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 26 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.463748 -0.470376 0.040841 + 2 1 0 1.488255 -1.020340 0.980171 + 3 1 0 1.659908 -1.034934 -0.873824 + 4 7 0 1.261080 0.777922 0.073141 + 5 1 0 1.282836 1.182521 -0.862121 + 6 1 0 -0.463013 1.124358 0.229435 + 7 6 0 -1.373773 0.563871 0.044314 + 8 1 0 -1.854360 0.966678 -0.850268 + 9 1 0 -2.008744 0.749887 0.912340 + 10 8 0 -1.163631 -0.811427 -0.091133 + 11 1 0 -0.230422 -1.012178 -0.119565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088762 0.000000 + 3 H 1.092619 1.861982 0.000000 + 4 N 1.265056 2.026835 2.083807 0.000000 + 5 H 1.892126 2.879034 2.249317 1.019259 0.000000 + 6 H 2.508217 2.995126 3.222812 1.765487 2.059822 + 7 C 3.020132 3.402463 3.549982 2.643690 2.874356 + 8 H 3.724116 4.297886 4.044390 3.254886 3.144635 + 9 H 3.782427 3.920116 4.453647 3.375913 3.764357 + 10 O 2.652706 2.867723 2.938525 2.903832 3.248915 + 11 H 1.785914 2.040426 2.035380 2.337984 2.767317 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085310 0.000000 + 8 H 1.768182 1.092472 0.000000 + 9 H 1.730858 1.091448 1.782587 0.000000 + 10 O 2.083481 1.397838 2.053059 2.039332 0.000000 + 11 H 2.177311 1.953979 2.662137 2.707790 0.954980 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7693407 4.5300268 3.6189647 + Leave Link 202 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.1163849652 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038898274 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.1124951378 Hartrees. + Leave Link 301 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.18D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:03:59 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000617 -0.000097 -0.000109 + Rot= 1.000000 -0.000030 0.000040 -0.000064 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.417113751769 + Leave Link 401 at Thu Aug 8 21:04:01 2024, MaxMem= 939524096 cpu: 17.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.343288925191 + DIIS: error= 2.81D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.343288925191 IErMin= 1 ErrMin= 2.81D-04 + ErrMax= 2.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 3.20D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.81D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.592 Goal= None Shift= 0.000 + RMSDP=2.67D-05 MaxDP=7.93D-04 OVMax= 2.11D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.67D-05 CP: 1.00D+00 + E= -210.343315954577 Delta-E= -0.000027029387 Rises=F Damp=F + DIIS: error= 4.48D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.343315954577 IErMin= 2 ErrMin= 4.48D-05 + ErrMax= 4.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 3.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-01 0.104D+01 + Coeff: -0.418D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-06 MaxDP=1.80D-04 DE=-2.70D-05 OVMax= 6.20D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.80D-06 CP: 1.00D+00 1.16D+00 + E= -210.343317617535 Delta-E= -0.000001662958 Rises=F Damp=F + DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.343317617535 IErMin= 3 ErrMin= 3.18D-05 + ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 1.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.390D-01 0.425D+00 0.613D+00 + Coeff: -0.390D-01 0.425D+00 0.613D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=1.31D-04 DE=-1.66D-06 OVMax= 3.37D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.77D-06 CP: 1.00D+00 1.19D+00 9.28D-01 + E= -210.343318055927 Delta-E= -0.000000438392 Rises=F Damp=F + DIIS: error= 1.15D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.343318055927 IErMin= 4 ErrMin= 1.15D-05 + ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-08 BMatP= 5.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.441D-02-0.631D-01 0.217D+00 0.850D+00 + Coeff: -0.441D-02-0.631D-01 0.217D+00 0.850D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.14D-06 MaxDP=4.16D-05 DE=-4.38D-07 OVMax= 1.45D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.22D-07 CP: 1.00D+00 1.21D+00 1.10D+00 1.07D+00 + E= -210.343318149795 Delta-E= -0.000000093868 Rises=F Damp=F + DIIS: error= 4.40D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.343318149795 IErMin= 5 ErrMin= 4.40D-06 + ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-09 BMatP= 6.76D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-02-0.702D-01 0.122D-02 0.244D+00 0.822D+00 + Coeff: 0.309D-02-0.702D-01 0.122D-02 0.244D+00 0.822D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.94D-07 MaxDP=9.55D-06 DE=-9.39D-08 OVMax= 7.56D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.22D-07 CP: 1.00D+00 1.21D+00 1.14D+00 1.20D+00 1.11D+00 + E= -210.343318159208 Delta-E= -0.000000009413 Rises=F Damp=F + DIIS: error= 1.99D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.343318159208 IErMin= 6 ErrMin= 1.99D-06 + ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 5.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-02-0.259D-01-0.190D-01 0.244D-01 0.368D+00 0.650D+00 + Coeff: 0.183D-02-0.259D-01-0.190D-01 0.244D-01 0.368D+00 0.650D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=5.43D-06 DE=-9.41D-09 OVMax= 1.87D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.82D-08 CP: 1.00D+00 1.22D+00 1.15D+00 1.22D+00 1.23D+00 + CP: 1.02D+00 + E= -210.343318160593 Delta-E= -0.000000001385 Rises=F Damp=F + DIIS: error= 5.65D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.343318160593 IErMin= 7 ErrMin= 5.65D-07 + ErrMax= 5.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.13D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.676D-05 0.463D-02-0.426D-02-0.367D-01-0.418D-01 0.208D+00 + Coeff-Com: 0.870D+00 + Coeff: -0.676D-05 0.463D-02-0.426D-02-0.367D-01-0.418D-01 0.208D+00 + Coeff: 0.870D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.05D-08 MaxDP=2.09D-06 DE=-1.38D-09 OVMax= 1.04D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.74D-08 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.29D+00 + CP: 1.19D+00 1.16D+00 + E= -210.343318160863 Delta-E= -0.000000000270 Rises=F Damp=F + DIIS: error= 2.06D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.343318160863 IErMin= 8 ErrMin= 2.06D-07 + ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.263D-03 0.519D-02 0.160D-02-0.146D-01-0.690D-01-0.312D-01 + Coeff-Com: 0.262D+00 0.846D+00 + Coeff: -0.263D-03 0.519D-02 0.160D-02-0.146D-01-0.690D-01-0.312D-01 + Coeff: 0.262D+00 0.846D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.86D-08 MaxDP=1.13D-06 DE=-2.70D-10 OVMax= 4.76D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.42D-08 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.31D+00 + CP: 1.25D+00 1.33D+00 1.28D+00 + E= -210.343318160904 Delta-E= -0.000000000041 Rises=F Damp=F + DIIS: error= 8.65D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.343318160904 IErMin= 9 ErrMin= 8.65D-08 + ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 1.57D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.871D-06-0.625D-03 0.719D-03 0.571D-02 0.215D-02-0.309D-01 + Coeff-Com: -0.102D+00 0.204D-01 0.110D+01 + Coeff: 0.871D-06-0.625D-03 0.719D-03 0.571D-02 0.215D-02-0.309D-01 + Coeff: -0.102D+00 0.204D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=5.08D-07 DE=-4.10D-11 OVMax= 2.44D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-09 CP: 1.00D+00 1.21D+00 1.16D+00 1.23D+00 1.32D+00 + CP: 1.26D+00 1.38D+00 1.51D+00 1.38D+00 + E= -210.343318160914 Delta-E= -0.000000000010 Rises=F Damp=F + DIIS: error= 2.45D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.343318160914 IErMin=10 ErrMin= 2.45D-08 + ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-13 BMatP= 1.52D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.356D-04-0.862D-03-0.892D-04 0.333D-02 0.930D-02-0.160D-02 + Coeff-Com: -0.528D-01-0.109D+00 0.205D+00 0.946D+00 + Coeff: 0.356D-04-0.862D-03-0.892D-04 0.333D-02 0.930D-02-0.160D-02 + Coeff: -0.528D-01-0.109D+00 0.205D+00 0.946D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.35D-09 MaxDP=1.88D-07 DE=-1.03D-11 OVMax= 8.68D-07 + + SCF Done: E(RwB97XD) = -210.343318161 A.U. after 10 cycles + NFock= 10 Conv=0.43D-08 -V/T= 2.0032 + KE= 2.096780635819D+02 PE=-7.483027006484D+02 EE= 2.001688237677D+02 + Leave Link 502 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 475.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18518696D+02 + + Leave Link 801 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:04:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:05:43 2024, MaxMem= 939524096 cpu: 517.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.79D-02 8.88D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 5.29D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.34D-04 5.72D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.03D-05 6.49D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.02D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.18D-12 2.40D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.06D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:09:10 2024, MaxMem= 939524096 cpu: 2039.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:09:11 2024, MaxMem= 939524096 cpu: 2.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:09:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 1363.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.44799591D-01 1.99170808D-02-4.42866182D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.017760959 0.001448368 0.001075636 + 2 1 0.001127567 0.000070846 0.000071516 + 3 1 -0.000366385 -0.000344587 -0.000049458 + 4 7 0.023786609 0.001018411 -0.000561234 + 5 1 0.000718463 -0.000277192 -0.000213531 + 6 1 -0.002129416 0.000603851 0.001044155 + 7 6 -0.019650498 0.001088390 0.000950891 + 8 1 -0.001336865 -0.000331250 -0.000294507 + 9 1 -0.003207096 -0.001009442 -0.000858458 + 10 8 -0.015727753 -0.002654624 -0.000347892 + 11 1 -0.000975585 0.000387229 -0.000817118 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023786609 RMS 0.006859150 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.186389D+00 + 2 -0.131375D+00 0.885578D+00 + 3 -0.407341D-01 -0.209907D-01 0.635690D+00 + 4 -0.425333D-01 0.652406D-02 -0.197556D-02 0.300423D-01 + 5 0.505507D-02 -0.109152D+00 0.100941D+00 -0.939387D-02 0.132689D+00 + 6 -0.155067D-02 0.107095D+00 -0.270970D+00 0.404807D-02 -0.123120D+00 + 7 -0.562758D-01 0.238450D-01 0.402667D-01 0.717975D-02 0.426410D-03 + 8 0.224614D-01 -0.112668D+00 -0.946204D-01 -0.178991D-02 0.871945D-02 + 9 0.393612D-01 -0.992083D-01 -0.252098D+00 0.506688D-02 -0.129358D-01 + 10 -0.683867D-01 0.862178D-01 0.106615D-01 -0.632760D-02 0.129011D-02 + 11 0.101996D+00 -0.631721D+00 -0.322024D-01 0.924547D-03 -0.275131D-01 + 12 0.192781D-02 0.287409D-01 -0.114750D+00 -0.483292D-02 0.331929D-01 + 13 0.313849D-02 0.630987D-02 -0.560564D-02 0.166829D-01 0.371801D-02 + 14 0.112385D-02 -0.296919D-01 0.478402D-01 0.346508D-02 -0.487323D-02 + 15 0.284054D-02 -0.136630D-01 -0.483959D-02 0.298341D-03 0.195910D-02 + 16 0.168332D-02 0.183745D-01 -0.610970D-03 -0.958623D-03 -0.635978D-03 + 17 0.300664D-02 0.900435D-03 -0.114626D-02 -0.739126D-03 -0.221150D-03 + 18 -0.253687D-04 0.178518D-03 0.116497D-03 -0.174284D-03 0.201193D-03 + 19 -0.822211D-02 -0.512213D-02 0.562097D-03 -0.142327D-03 0.431669D-04 + 20 -0.665998D-02 -0.163971D-01 -0.805563D-03 0.287439D-02 0.122776D-03 + 21 -0.111221D-02 -0.508740D-02 0.109630D-02 0.133675D-04 0.186233D-03 + 22 0.946393D-03 0.194590D-02 -0.110748D-03 -0.667029D-03 -0.146119D-03 + 23 -0.987457D-04 0.361718D-03 0.335312D-03 -0.175681D-03 0.973966D-05 + 24 -0.162601D-05 -0.257921D-03 -0.429473D-04 0.977182D-04 -0.943582D-04 + 25 0.838800D-03 0.202967D-02 0.519320D-03 -0.319059D-03 0.257407D-04 + 26 -0.246994D-03 0.427250D-03 -0.330203D-03 -0.663553D-04 0.268156D-05 + 27 0.215831D-03 0.139958D-02 0.658807D-04 -0.162584D-03 -0.324206D-04 + 28 -0.232898D-01 -0.229014D-01 -0.244688D-02 0.240839D-02 0.244383D-03 + 29 0.131138D-01 0.918619D-02 0.117227D-02 -0.270121D-02 0.411744D-04 + 30 0.169625D-02 0.209942D-02 -0.316535D-02 -0.802442D-03 -0.506780D-03 + 31 0.571132D-02 0.141513D-01 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0.938119D-02 -0.242456D-01 -0.101250D+00 0.368093D-01 + 23 -0.445697D-02 0.751421D-02 -0.128867D-01 0.322797D-01 -0.696925D-01 + 24 0.141049D-03 0.938638D-03 -0.327840D-02 -0.939459D-01 0.685281D-01 + 25 -0.164261D-01 0.216485D-02 0.245937D-01 -0.136846D+00 0.208375D-01 + 26 -0.788968D-02 0.363757D-02 0.128345D-01 0.136593D-01 -0.460205D-01 + 27 -0.394439D-02 0.111340D-02 0.469706D-02 0.122298D+00 -0.232285D-01 + 28 0.151976D-01 -0.240861D-01 -0.111808D-02 -0.101133D+00 0.431632D-01 + 29 -0.613202D-02 -0.337494D-01 -0.248435D-02 0.563781D-02 -0.249842D+00 + 30 0.512877D-03 -0.683114D-02 -0.144387D-02 -0.859910D-03 -0.176431D-01 + 31 -0.116289D-01 -0.469218D-02 -0.677138D-03 -0.263978D-03 0.202198D-01 + 32 0.227921D-02 0.247802D-02 -0.665023D-04 0.420040D-01 -0.159344D-01 + 33 0.241495D-03 0.115524D-04 0.194578D-02 0.477292D-02 -0.865750D-03 + 21 22 23 24 25 + 21 0.566906D+00 + 22 -0.930921D-01 0.102608D+00 + 23 0.643347D-01 -0.468950D-01 0.945831D-01 + 24 -0.233366D+00 0.103797D+00 -0.771088D-01 0.243847D+00 + 25 0.121966D+00 0.957586D-02 -0.226511D-02 -0.130956D-01 0.145314D+00 + 26 -0.184179D-01 -0.668978D-02 0.279668D-02 0.637260D-02 -0.277034D-01 + 27 -0.217385D+00 0.170305D-01 -0.111970D-02 -0.206345D-01 -0.135888D+00 + 28 0.269414D-02 0.197843D-03 0.234345D-01 0.221363D-02 -0.839139D-03 + 29 -0.172531D-01 0.568681D-02 -0.315215D-01 0.218119D-02 0.501956D-02 + 30 -0.578563D-01 -0.207707D-02 0.228825D-01 0.137438D-01 0.174986D-02 + 31 0.492789D-02 -0.185996D-02 -0.176343D-02 0.173286D-02 -0.210449D-02 + 32 -0.191741D-02 0.137271D-02 -0.399071D-02 -0.854741D-03 0.116396D-02 + 33 -0.640012D-02 -0.116587D-02 0.356469D-02 -0.567293D-03 0.157049D-02 + 26 27 28 29 30 + 26 0.667929D-01 + 27 0.315169D-01 0.228450D+00 + 28 0.297095D-01 0.234910D-02 0.616573D+00 + 29 -0.233417D-01 -0.917990D-02 -0.127627D+00 0.395136D+00 + 30 -0.270257D-01 0.621584D-02 -0.160404D-01 0.365952D-01 0.262516D-01 + 31 -0.108588D-02 -0.305143D-02 -0.499657D+00 0.103244D+00 0.150730D-01 + 32 -0.431612D-02 0.585587D-03 0.677745D-01 -0.531284D-01 -0.709752D-02 + 33 -0.467500D-02 -0.129851D-02 0.117630D-01 -0.752405D-02 0.114414D-01 + 31 32 33 + 31 0.515515D+00 + 32 -0.107919D+00 0.730315D-01 + 33 -0.151903D-01 0.914566D-02 -0.637910D-02 + Leave Link 716 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 26 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009440 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000033 at pt 19 + Maximum DWI gradient std dev = 0.000390295 at pt 36 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.343318 + Old End Point Energy = -210.343318 + Corrected End Point Energy = -210.343318 + Predictor End-Start Dist. = 0.077116 + Old End-Start Dist. = 0.077116 + New End-Start Dist. = 0.077111 + New End-Old End Dist. = 0.000037 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 26 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.463747 -0.470377 0.040841 + 2 1 1.488257 -1.020340 0.980171 + 3 1 1.659907 -1.034929 -0.873818 + 4 7 1.261080 0.777922 0.073141 + 5 1 1.282836 1.182521 -0.862117 + 6 1 -0.463024 1.124359 0.229438 + 7 6 -1.373773 0.563870 0.044314 + 8 1 -1.854358 0.966679 -0.850266 + 9 1 -2.008735 0.749887 0.912335 + 10 8 -1.163630 -0.811426 -0.091134 + 11 1 -0.230421 -1.012178 -0.119566 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 1.99178 + # OF POINTS ALONG THE PATH = 26 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 27 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.468843 -0.469980 0.041150 + 2 1 0 1.492424 -1.020041 0.980449 + 3 1 0 1.658969 -1.036074 -0.873964 + 4 7 0 1.266960 0.778185 0.072996 + 5 1 0 1.285406 1.181622 -0.862846 + 6 1 0 -0.470236 1.126178 0.233069 + 7 6 0 -1.379472 0.564124 0.044579 + 8 1 0 -1.858760 0.965694 -0.851315 + 9 1 0 -2.019672 0.746543 0.909435 + 10 8 0 -1.167060 -0.811973 -0.091196 + 11 1 0 -0.233752 -1.010644 -0.122472 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088764 0.000000 + 3 H 1.092722 1.861945 0.000000 + 4 N 1.264787 2.026801 2.083732 0.000000 + 5 H 1.891732 2.878874 2.248966 1.019266 0.000000 + 6 H 2.518845 3.002810 3.230227 1.778924 2.070359 + 7 C 3.030228 3.410751 3.554782 2.655227 2.882066 + 8 H 3.732372 4.304526 4.047469 3.264910 3.151594 + 9 H 3.795205 3.932007 4.459891 3.391545 3.775422 + 10 O 2.661289 2.874817 2.940983 2.912046 3.253376 + 11 H 1.793856 2.048464 2.036609 2.343129 2.768037 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085424 0.000000 + 8 H 1.769081 1.092521 0.000000 + 9 H 1.732728 1.091378 1.781617 0.000000 + 10 O 2.084981 1.398999 2.053371 2.038917 0.000000 + 11 H 2.179070 1.954604 2.660409 2.709621 0.954731 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7650749 4.4980785 3.5983064 + Leave Link 202 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.9226403656 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0038951794 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.9187451862 Hartrees. + Leave Link 301 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:11:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000553 -0.000076 -0.000107 + Rot= 1.000000 -0.000036 0.000042 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.418316010540 + Leave Link 401 at Thu Aug 8 21:11:30 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.344184240020 + DIIS: error= 2.47D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.344184240020 IErMin= 1 ErrMin= 2.47D-04 + ErrMax= 2.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 2.81D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.591 Goal= None Shift= 0.000 + RMSDP=2.55D-05 MaxDP=7.24D-04 OVMax= 2.02D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.54D-05 CP: 1.00D+00 + E= -210.344208782682 Delta-E= -0.000024542662 Rises=F Damp=F + DIIS: error= 4.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.344208782682 IErMin= 2 ErrMin= 4.12D-05 + ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-07 BMatP= 2.81D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.418D-01 0.104D+01 + Coeff: -0.418D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.20D-06 MaxDP=1.95D-04 DE=-2.45D-05 OVMax= 5.58D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.61D-06 CP: 1.00D+00 1.16D+00 + E= -210.344210288677 Delta-E= -0.000001505995 Rises=F Damp=F + DIIS: error= 2.83D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.344210288677 IErMin= 3 ErrMin= 2.83D-05 + ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 9.38D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.413D-01 0.436D+00 0.605D+00 + Coeff: -0.413D-01 0.436D+00 0.605D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.32D-04 DE=-1.51D-06 OVMax= 3.11D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.68D-06 CP: 1.00D+00 1.19D+00 9.15D-01 + E= -210.344210711515 Delta-E= -0.000000422837 Rises=F Damp=F + DIIS: error= 1.06D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.344210711515 IErMin= 4 ErrMin= 1.06D-05 + ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-08 BMatP= 5.06D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.425D-02-0.635D-01 0.197D+00 0.870D+00 + Coeff: -0.425D-02-0.635D-01 0.197D+00 0.870D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.09D-06 MaxDP=3.79D-05 DE=-4.23D-07 OVMax= 1.28D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.93D-07 CP: 1.00D+00 1.21D+00 1.08D+00 1.10D+00 + E= -210.344210793504 Delta-E= -0.000000081990 Rises=F Damp=F + DIIS: error= 4.08D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.344210793504 IErMin= 5 ErrMin= 4.08D-06 + ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-09 BMatP= 5.66D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-02-0.701D-01-0.331D-02 0.252D+00 0.818D+00 + Coeff: 0.327D-02-0.701D-01-0.331D-02 0.252D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.71D-07 MaxDP=9.95D-06 DE=-8.20D-08 OVMax= 7.09D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.12D-07 CP: 1.00D+00 1.21D+00 1.13D+00 1.23D+00 1.11D+00 + E= -210.344210802092 Delta-E= -0.000000008588 Rises=F Damp=F + DIIS: error= 1.78D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.344210802092 IErMin= 6 ErrMin= 1.78D-06 + ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 4.55D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.184D-02-0.247D-01-0.191D-01 0.227D-01 0.348D+00 0.671D+00 + Coeff: 0.184D-02-0.247D-01-0.191D-01 0.227D-01 0.348D+00 0.671D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=4.55D-06 DE=-8.59D-09 OVMax= 1.72D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.45D-08 CP: 1.00D+00 1.21D+00 1.13D+00 1.25D+00 1.24D+00 + CP: 1.04D+00 + E= -210.344210803322 Delta-E= -0.000000001230 Rises=F Damp=F + DIIS: error= 5.70D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.344210803322 IErMin= 7 ErrMin= 5.70D-07 + ErrMax= 5.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 9.16D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.793D-06 0.472D-02-0.424D-02-0.394D-01-0.429D-01 0.240D+00 + Coeff-Com: 0.842D+00 + Coeff: 0.793D-06 0.472D-02-0.424D-02-0.394D-01-0.429D-01 0.240D+00 + Coeff: 0.842D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.89D-08 MaxDP=2.14D-06 DE=-1.23D-09 OVMax= 1.02D-05 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.69D-08 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.30D+00 + CP: 1.22D+00 1.14D+00 + E= -210.344210803597 Delta-E= -0.000000000275 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.344210803597 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 1.29D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.287D-03 0.544D-02 0.181D-02-0.159D-01-0.718D-01-0.305D-01 + Coeff-Com: 0.262D+00 0.849D+00 + Coeff: -0.287D-03 0.544D-02 0.181D-02-0.159D-01-0.718D-01-0.305D-01 + Coeff: 0.262D+00 0.849D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.96D-08 MaxDP=1.21D-06 DE=-2.75D-10 OVMax= 5.24D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.32D+00 + CP: 1.29D+00 1.32D+00 1.29D+00 + E= -210.344210803636 Delta-E= -0.000000000039 Rises=F Damp=F + DIIS: error= 8.57D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.344210803636 IErMin= 9 ErrMin= 8.57D-08 + ErrMax= 8.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 1.66D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.108D-05-0.674D-03 0.701D-03 0.635D-02 0.240D-02-0.362D-01 + Coeff-Com: -0.104D+00 0.266D-01 0.110D+01 + Coeff: 0.108D-05-0.674D-03 0.701D-03 0.635D-02 0.240D-02-0.362D-01 + Coeff: -0.104D+00 0.266D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.21D-07 DE=-3.87D-11 OVMax= 2.55D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-09 CP: 1.00D+00 1.21D+00 1.14D+00 1.26D+00 1.32D+00 + CP: 1.30D+00 1.38D+00 1.52D+00 1.38D+00 + E= -210.344210803643 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.344210803643 IErMin=10 ErrMin= 2.36D-08 + ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.58D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.372D-04-0.877D-03-0.116D-03 0.357D-02 0.933D-02-0.289D-02 + Coeff-Com: -0.523D-01-0.101D+00 0.208D+00 0.936D+00 + Coeff: 0.372D-04-0.877D-03-0.116D-03 0.357D-02 0.933D-02-0.289D-02 + Coeff: -0.523D-01-0.101D+00 0.208D+00 0.936D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.20D-09 MaxDP=1.78D-07 DE=-7.11D-12 OVMax= 8.28D-07 + + SCF Done: E(RwB97XD) = -210.344210804 A.U. after 10 cycles + NFock= 10 Conv=0.42D-08 -V/T= 2.0032 + KE= 2.096722125715D+02 PE=-7.479123338529D+02 EE= 1.999771652916D+02 + Leave Link 502 at Thu Aug 8 21:12:18 2024, MaxMem= 939524096 cpu: 465.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18685519D+02 + + Leave Link 801 at Thu Aug 8 21:12:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:12:19 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:12:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:13:13 2024, MaxMem= 939524096 cpu: 540.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.78D-02 8.41D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 5.55D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.44D-04 5.83D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.04D-05 6.55D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.07D-08 5.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.83D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.17D-12 2.39D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 3.00D-14 2.02D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.71D-16 3.11D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 2057.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:16:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 1438.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.42987098D-01 1.80320832D-02-4.44757547D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016944756 0.001250171 0.001015611 + 2 1 0.001248507 0.000098786 0.000086027 + 3 1 -0.000179538 -0.000302682 -0.000022522 + 4 7 0.022926454 0.001070917 -0.000590620 + 5 1 0.000748606 -0.000240108 -0.000195446 + 6 1 -0.002017507 0.000441683 0.001033901 + 7 6 -0.019145130 0.000654822 0.000865050 + 8 1 -0.001182069 -0.000235676 -0.000301832 + 9 1 -0.003035202 -0.000907734 -0.000813697 + 10 8 -0.015381450 -0.002314119 -0.000231144 + 11 1 -0.000927425 0.000483939 -0.000845328 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022926454 RMS 0.006624770 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.185303D+00 + 2 -0.129962D+00 0.887492D+00 + 3 -0.392668D-01 -0.209328D-01 0.635937D+00 + 4 -0.426758D-01 0.617061D-02 -0.180203D-02 0.299496D-01 + 5 0.486157D-02 -0.109241D+00 0.100958D+00 -0.922207D-02 0.132740D+00 + 6 -0.154705D-02 0.107066D+00 -0.270993D+00 0.395937D-02 -0.123117D+00 + 7 -0.559766D-01 0.230930D-01 0.389234D-01 0.724996D-02 0.427239D-03 + 8 0.218025D-01 -0.112976D+00 -0.948971D-01 -0.170937D-02 0.873115D-02 + 9 0.381321D-01 -0.994576D-01 -0.252115D+00 0.492076D-02 -0.129785D-01 + 10 -0.679348D-01 0.865190D-01 0.104234D-01 -0.647292D-02 0.130567D-02 + 11 0.101436D+00 -0.633462D+00 -0.320673D-01 0.102282D-02 -0.274749D-01 + 12 0.169644D-02 0.288711D-01 -0.114777D+00 -0.482666D-02 0.332207D-01 + 13 0.313109D-02 0.624923D-02 -0.568439D-02 0.167561D-01 0.367354D-02 + 14 0.124807D-02 -0.297166D-01 0.478855D-01 0.348324D-02 -0.487716D-02 + 15 0.281934D-02 -0.136796D-01 -0.489624D-02 0.265329D-03 0.195321D-02 + 16 0.158149D-02 0.175473D-01 -0.582877D-03 -0.867157D-03 -0.607942D-03 + 17 0.292074D-02 0.854294D-03 -0.111071D-02 -0.719350D-03 -0.213473D-03 + 18 -0.137285D-04 0.163828D-03 0.117464D-03 -0.167396D-03 0.198581D-03 + 19 -0.786693D-02 -0.484759D-02 0.579469D-03 -0.146670D-03 0.470216D-04 + 20 -0.647262D-02 -0.156817D-01 -0.776522D-03 0.276481D-02 0.104318D-03 + 21 -0.109801D-02 -0.492852D-02 0.103166D-02 0.160935D-04 0.178717D-03 + 22 0.912597D-03 0.185173D-02 -0.102900D-03 -0.639806D-03 -0.141098D-03 + 23 -0.941216D-04 0.335516D-03 0.328444D-03 -0.171262D-03 0.934580D-05 + 24 0.000000D+00 -0.242637D-03 -0.413828D-04 0.922609D-04 -0.934815D-04 + 25 0.809472D-03 0.191454D-02 0.505545D-03 -0.306815D-03 0.274091D-04 + 26 -0.238200D-03 0.391965D-03 -0.326525D-03 -0.661262D-04 0.422528D-05 + 27 0.217012D-03 0.136450D-02 0.690702D-04 -0.159208D-03 -0.308976D-04 + 28 -0.226356D-01 -0.221910D-01 -0.239466D-02 0.231818D-02 0.219754D-03 + 29 0.125844D-01 0.867289D-02 0.109728D-02 -0.259544D-02 0.494707D-04 + 30 0.169207D-02 0.204121D-02 -0.312563D-02 -0.767089D-03 -0.492437D-03 + 31 0.535250D-02 0.136554D-01 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-0.997980D-03 -0.796099D-03 0.418896D-03 -0.113943D-03 -0.524653D-03 + 26 0.121348D-03 -0.141225D-03 0.372729D-03 -0.973300D-04 -0.256249D-03 + 27 -0.934143D-03 -0.318291D-04 -0.310813D-03 -0.983738D-04 -0.724700D-04 + 28 0.914990D-02 0.368813D-03 -0.502781D-03 0.529128D-03 -0.187961D-03 + 29 -0.115224D-01 -0.213910D-02 0.479388D-03 -0.103234D-02 -0.115849D-02 + 30 -0.238839D-02 0.268807D-02 -0.453601D-03 -0.585433D-03 -0.235875D-03 + 31 -0.198196D-01 -0.133864D-02 0.392537D-03 -0.616300D-03 -0.479967D-03 + 32 -0.917910D-03 0.110220D-03 -0.154542D-04 -0.543793D-03 0.317919D-03 + 33 0.517705D-03 -0.278108D-02 -0.302987D-03 0.567195D-03 -0.128505D-03 + 16 17 18 19 20 + 16 0.265258D+00 + 17 0.119276D+00 0.134527D+00 + 18 0.370526D-01 0.255353D-01 0.553042D-01 + 19 -0.234728D+00 -0.105176D+00 -0.402235D-01 0.606624D+00 + 20 -0.109950D+00 -0.113339D+00 -0.225880D-01 0.627274D-02 0.496658D+00 + 21 -0.374982D-01 -0.200984D-01 -0.561290D-01 0.605675D-02 -0.576897D-02 + 22 -0.920701D-02 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-0.769995D-01 0.244367D+00 + 25 0.122568D+00 0.961170D-02 -0.221411D-02 -0.129877D-01 0.146953D+00 + 26 -0.178155D-01 -0.669741D-02 0.278042D-02 0.635119D-02 -0.274482D-01 + 27 -0.216368D+00 0.171571D-01 -0.106137D-02 -0.206912D-01 -0.136527D+00 + 28 0.287028D-02 0.133021D-03 0.233228D-01 0.220143D-02 -0.990530D-03 + 29 -0.170836D-01 0.584382D-02 -0.315008D-01 0.216018D-02 0.515040D-02 + 30 -0.577778D-01 -0.215625D-02 0.229125D-01 0.137345D-01 0.182241D-02 + 31 0.485260D-02 -0.178272D-02 -0.171807D-02 0.170235D-02 -0.200382D-02 + 32 -0.206069D-02 0.136695D-02 -0.396158D-02 -0.839845D-03 0.116361D-02 + 33 -0.640948D-02 -0.117000D-02 0.354548D-02 -0.558020D-03 0.157386D-02 + 26 27 28 29 30 + 26 0.665262D-01 + 27 0.307852D-01 0.227392D+00 + 28 0.298692D-01 0.234409D-02 0.618111D+00 + 29 -0.231749D-01 -0.908389D-02 -0.127541D+00 0.393116D+00 + 30 -0.269132D-01 0.614311D-02 -0.178983D-01 0.366128D-01 0.264123D-01 + 31 -0.104945D-02 -0.303586D-02 -0.501877D+00 0.103005D+00 0.168060D-01 + 32 -0.436010D-02 0.583334D-03 0.668367D-01 -0.528245D-01 -0.724406D-02 + 33 -0.467943D-02 -0.128865D-02 0.134188D-01 -0.780588D-02 0.113101D-01 + 31 32 33 + 31 0.517898D+00 + 32 -0.107283D+00 0.724182D-01 + 33 -0.169532D-01 0.940272D-02 -0.624486D-02 + Leave Link 716 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 27 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000008334 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000029 at pt 34 + Maximum DWI gradient std dev = 0.000380029 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.344211 + Old End Point Energy = -210.344211 + Corrected End Point Energy = -210.344211 + Predictor End-Start Dist. = 0.077118 + Old End-Start Dist. = 0.077118 + New End-Start Dist. = 0.077114 + New End-Old End Dist. = 0.000035 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 27 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.468842 -0.469981 0.041149 + 2 1 1.492426 -1.020041 0.980448 + 3 1 1.658968 -1.036069 -0.873959 + 4 7 1.266960 0.778185 0.072997 + 5 1 1.285406 1.181623 -0.862842 + 6 1 -0.470247 1.126179 0.233072 + 7 6 -1.379472 0.564123 0.044580 + 8 1 -1.858759 0.965694 -0.851314 + 9 1 -2.019663 0.746542 0.909431 + 10 8 -1.167059 -0.811973 -0.091197 + 11 1 -0.233751 -1.010644 -0.122472 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07711 + NET REACTION COORDINATE UP TO THIS POINT = 2.06889 + # OF POINTS ALONG THE PATH = 27 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 28 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.473893 -0.469622 0.041452 + 2 1 0 1.497110 -1.019644 0.980780 + 3 1 0 1.658608 -1.037116 -0.874018 + 4 7 0 1.272835 0.778466 0.072840 + 5 1 0 1.288157 1.180812 -0.863536 + 6 1 0 -0.477351 1.127553 0.236809 + 7 6 0 -1.385224 0.564268 0.044830 + 8 1 0 -1.862805 0.964987 -0.852422 + 9 1 0 -2.030421 0.743409 0.906566 + 10 8 0 -1.170535 -0.812469 -0.091236 + 11 1 0 -0.237041 -1.008750 -0.125599 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088761 0.000000 + 3 H 1.092820 1.861898 0.000000 + 4 N 1.264568 2.026785 2.083675 0.000000 + 5 H 1.891410 2.878745 2.248677 1.019272 0.000000 + 6 H 2.529127 3.010389 3.237599 1.792177 2.081013 + 7 C 3.040310 3.419449 3.560003 2.666822 2.890021 + 8 H 3.740409 4.311429 4.050830 3.274620 3.158364 + 9 H 3.807897 3.944279 4.466507 3.407026 3.786495 + 10 O 2.669860 2.882442 2.944022 2.920284 3.258034 + 11 H 1.801627 2.057055 2.038240 2.348030 2.768567 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085532 0.000000 + 8 H 1.769840 1.092575 0.000000 + 9 H 1.734407 1.091311 1.780795 0.000000 + 10 O 2.086098 1.400004 2.053775 2.038571 0.000000 + 11 H 2.180109 1.954931 2.658385 2.711390 0.954525 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7618857 4.4663069 3.5777907 + Leave Link 202 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.7316242910 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039003918 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.7277238992 Hartrees. + Leave Link 301 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:19:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000499 -0.000057 -0.000106 + Rot= 1.000000 -0.000041 0.000044 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.419476733441 + Leave Link 401 at Thu Aug 8 21:19:09 2024, MaxMem= 939524096 cpu: 17.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.345047026556 + DIIS: error= 2.18D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.345047026556 IErMin= 1 ErrMin= 2.18D-04 + ErrMax= 2.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-05 BMatP= 2.55D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.18D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=2.46D-05 MaxDP=6.71D-04 OVMax= 1.95D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.45D-05 CP: 1.00D+00 + E= -210.345069831729 Delta-E= -0.000022805173 Rises=F Damp=F + DIIS: error= 3.82D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.345069831729 IErMin= 2 ErrMin= 3.82D-05 + ErrMax= 3.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-07 BMatP= 2.55D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.104D+01 + Coeff: -0.417D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.98D-06 MaxDP=2.21D-04 DE=-2.28D-05 OVMax= 5.09D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.47D-06 CP: 1.00D+00 1.16D+00 + E= -210.345071215776 Delta-E= -0.000001384047 Rises=F Damp=F + DIIS: error= 2.59D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.345071215776 IErMin= 3 ErrMin= 2.59D-05 + ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 8.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-01 0.446D+00 0.597D+00 + Coeff: -0.434D-01 0.446D+00 0.597D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.84D-06 MaxDP=1.32D-04 DE=-1.38D-06 OVMax= 2.91D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-06 CP: 1.00D+00 1.19D+00 9.02D-01 + E= -210.345071630778 Delta-E= -0.000000415002 Rises=F Damp=F + DIIS: error= 9.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.345071630778 IErMin= 4 ErrMin= 9.94D-06 + ErrMax= 9.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-08 BMatP= 5.07D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.406D-02-0.634D-01 0.180D+00 0.887D+00 + Coeff: -0.406D-02-0.634D-01 0.180D+00 0.887D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.04D-06 MaxDP=3.51D-05 DE=-4.15D-07 OVMax= 1.25D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.71D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.12D+00 + E= -210.345071703979 Delta-E= -0.000000073201 Rises=F Damp=F + DIIS: error= 3.92D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.345071703979 IErMin= 5 ErrMin= 3.92D-06 + ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-09 BMatP= 4.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.344D-02-0.700D-01-0.700D-02 0.258D+00 0.815D+00 + Coeff: 0.344D-02-0.700D-01-0.700D-02 0.258D+00 0.815D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.54D-07 MaxDP=1.06D-05 DE=-7.32D-08 OVMax= 6.62D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.04D-07 CP: 1.00D+00 1.21D+00 1.11D+00 1.25D+00 1.11D+00 + E= -210.345071711921 Delta-E= -0.000000007943 Rises=F Damp=F + DIIS: error= 1.59D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.345071711921 IErMin= 6 ErrMin= 1.59D-06 + ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-10 BMatP= 4.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.182D-02-0.231D-01-0.189D-01 0.188D-01 0.324D+00 0.697D+00 + Coeff: 0.182D-02-0.231D-01-0.189D-01 0.188D-01 0.324D+00 0.697D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=4.21D-06 DE=-7.94D-09 OVMax= 1.57D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.12D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.27D+00 1.25D+00 + CP: 1.06D+00 + E= -210.345071713025 Delta-E= -0.000000001104 Rises=F Damp=F + DIIS: error= 5.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.345071713025 IErMin= 7 ErrMin= 5.64D-07 + ErrMax= 5.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.47D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.607D-06 0.484D-02-0.414D-02-0.420D-01-0.445D-01 0.271D+00 + Coeff-Com: 0.814D+00 + Coeff: 0.607D-06 0.484D-02-0.414D-02-0.420D-01-0.445D-01 0.271D+00 + Coeff: 0.814D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.69D-08 MaxDP=2.14D-06 DE=-1.10D-09 OVMax= 9.91D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.62D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.28D+00 1.31D+00 + CP: 1.25D+00 1.12D+00 + E= -210.345071713293 Delta-E= -0.000000000268 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.345071713293 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.32D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.306D-03 0.561D-02 0.196D-02-0.171D-01-0.733D-01-0.289D-01 + Coeff-Com: 0.266D+00 0.846D+00 + Coeff: -0.306D-03 0.561D-02 0.196D-02-0.171D-01-0.733D-01-0.289D-01 + Coeff: 0.266D+00 0.846D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.01D-08 MaxDP=1.25D-06 DE=-2.68D-10 OVMax= 5.54D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.46D-08 CP: 1.00D+00 1.21D+00 1.12D+00 1.29D+00 1.33D+00 + CP: 1.32D+00 1.32D+00 1.29D+00 + E= -210.345071713337 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 8.44D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.345071713337 IErMin= 9 ErrMin= 8.44D-08 + ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 1.74D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.164D-05-0.711D-03 0.673D-03 0.688D-02 0.272D-02-0.416D-01 + Coeff-Com: -0.104D+00 0.322D-01 0.110D+01 + Coeff: 0.164D-05-0.711D-03 0.673D-03 0.688D-02 0.272D-02-0.416D-01 + Coeff: -0.104D+00 0.322D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=5.25D-07 DE=-4.38D-11 OVMax= 2.61D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.34D-09 CP: 1.00D+00 1.21D+00 1.12D+00 1.29D+00 1.33D+00 + CP: 1.33D+00 1.38D+00 1.53D+00 1.37D+00 + E= -210.345071713351 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 2.23D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.345071713351 IErMin=10 ErrMin= 2.23D-08 + ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 1.60D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-04-0.877D-03-0.136D-03 0.374D-02 0.922D-02-0.428D-02 + Coeff-Com: -0.517D-01-0.941D-01 0.209D+00 0.929D+00 + Coeff: 0.381D-04-0.877D-03-0.136D-03 0.374D-02 0.922D-02-0.428D-02 + Coeff: -0.517D-01-0.941D-01 0.209D+00 0.929D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=4.04D-09 MaxDP=1.68D-07 DE=-1.36D-11 OVMax= 7.85D-07 + + SCF Done: E(RwB97XD) = -210.345071713 A.U. after 10 cycles + NFock= 10 Conv=0.40D-08 -V/T= 2.0032 + KE= 2.096665943343D+02 PE=-7.475273827080D+02 EE= 1.997879927611D+02 + Leave Link 502 at Thu Aug 8 21:20:00 2024, MaxMem= 939524096 cpu: 486.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18799415D+02 + + Leave Link 801 at Thu Aug 8 21:20:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:20:01 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:20:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:20:57 2024, MaxMem= 939524096 cpu: 557.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.77D-02 7.90D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 5.81D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.52D-04 5.92D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.05D-05 6.59D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.11D-08 5.59D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.81D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.16D-12 2.36D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.97D-14 1.99D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.93D-16 2.95D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 2113.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:24:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 1388.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.41444561D-01 1.63785967D-02-4.46716093D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.016226448 0.001104179 0.000964394 + 2 1 0.001329639 0.000119526 0.000096115 + 3 1 -0.000026574 -0.000268412 -0.000000736 + 4 7 0.022087720 0.001089958 -0.000614010 + 5 1 0.000766600 -0.000209713 -0.000179939 + 6 1 -0.001911705 0.000317333 0.001026811 + 7 6 -0.018617229 0.000309591 0.000789969 + 8 1 -0.001050718 -0.000158001 -0.000305696 + 9 1 -0.002887128 -0.000824737 -0.000778648 + 10 8 -0.015030418 -0.002036640 -0.000119294 + 11 1 -0.000886634 0.000556916 -0.000878966 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.022087720 RMS 0.006401532 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.184437D+00 + 2 -0.128675D+00 0.889125D+00 + 3 -0.377896D-01 -0.208994D-01 0.636196D+00 + 4 -0.428146D-01 0.591769D-02 -0.175565D-02 0.298635D-01 + 5 0.474527D-02 -0.109294D+00 0.100959D+00 -0.913134D-02 0.132758D+00 + 6 -0.164157D-02 0.107029D+00 -0.271046D+00 0.398271D-02 -0.123098D+00 + 7 -0.557339D-01 0.224379D-01 0.377202D-01 0.731781D-02 0.423655D-03 + 8 0.212187D-01 -0.113244D+00 -0.951409D-01 -0.163426D-02 0.874065D-02 + 9 0.370132D-01 -0.996734D-01 -0.252107D+00 0.478919D-02 -0.130190D-01 + 10 -0.674910D-01 0.867685D-01 0.101718D-01 -0.659342D-02 0.132895D-02 + 11 0.100890D+00 -0.634970D+00 -0.319119D-01 0.110737D-02 -0.274383D-01 + 12 0.146832D-02 0.290050D-01 -0.114812D+00 -0.482422D-02 0.332463D-01 + 13 0.311895D-02 0.618775D-02 -0.574944D-02 0.168239D-01 0.363485D-02 + 14 0.137040D-02 -0.297355D-01 0.479275D-01 0.349656D-02 -0.488031D-02 + 15 0.279742D-02 -0.136934D-01 -0.494812D-02 0.237148D-03 0.194877D-02 + 16 0.150179D-02 0.167611D-01 -0.538515D-03 -0.803185D-03 -0.584360D-03 + 17 0.282617D-02 0.809125D-03 -0.107974D-02 -0.698731D-03 -0.206072D-03 + 18 0.949338D-05 0.151686D-03 0.120206D-03 -0.160148D-03 0.196123D-03 + 19 -0.752984D-02 -0.459055D-02 0.593333D-03 -0.145192D-03 0.505035D-04 + 20 -0.630572D-02 -0.150173D-01 -0.753243D-03 0.266521D-02 0.879249D-04 + 21 -0.108420D-02 -0.477819D-02 0.969250D-03 0.217062D-04 0.171841D-03 + 22 0.882388D-03 0.176348D-02 -0.960664D-04 -0.614361D-03 -0.136305D-03 + 23 -0.896809D-04 0.311125D-03 0.321557D-03 -0.167172D-03 0.893920D-05 + 24 0.123976D-05 -0.227693D-03 -0.400180D-04 0.867402D-04 -0.926264D-04 + 25 0.784116D-03 0.180687D-02 0.492983D-03 -0.295797D-03 0.290203D-04 + 26 -0.229579D-03 0.359084D-03 -0.322341D-03 -0.661838D-04 0.571160D-05 + 27 0.218362D-03 0.133070D-02 0.724136D-04 -0.156208D-03 -0.295067D-04 + 28 -0.219984D-01 -0.215181D-01 -0.234883D-02 0.223588D-02 0.198473D-03 + 29 0.120995D-01 0.819849D-02 0.102726D-02 -0.249767D-02 0.558847D-04 + 30 0.169337D-02 0.198669D-02 -0.308525D-02 -0.732620D-03 -0.477821D-03 + 31 0.484339D-02 0.131408D-01 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-0.918175D-03 -0.778162D-03 0.423378D-03 -0.111120D-03 -0.512554D-03 + 26 0.148668D-03 -0.138046D-03 0.376757D-03 -0.984004D-04 -0.253437D-03 + 27 -0.902928D-03 -0.420827D-04 -0.298627D-03 -0.983177D-04 -0.731668D-04 + 28 0.891181D-02 0.343440D-03 -0.494690D-03 0.528640D-03 -0.177115D-03 + 29 -0.109691D-01 -0.206857D-02 0.505555D-03 -0.101634D-02 -0.113032D-02 + 30 -0.236562D-02 0.261998D-02 -0.440483D-03 -0.582713D-03 -0.231087D-03 + 31 -0.192399D-01 -0.127400D-02 0.419081D-03 -0.611721D-03 -0.458705D-03 + 32 -0.982082D-03 0.113906D-03 -0.370972D-04 -0.545410D-03 0.319998D-03 + 33 0.527754D-03 -0.273034D-02 -0.293569D-03 0.568580D-03 -0.120872D-03 + 16 17 18 19 20 + 16 0.264899D+00 + 17 0.119347D+00 0.134660D+00 + 18 0.379993D-01 0.260391D-01 0.557444D-01 + 19 -0.235013D+00 -0.105214D+00 -0.408986D-01 0.607042D+00 + 20 -0.110509D+00 -0.113642D+00 -0.230428D-01 0.720872D-02 0.495436D+00 + 21 -0.383858D-01 -0.205659D-01 -0.566701D-01 0.569614D-02 -0.581743D-02 + 22 -0.912300D-02 0.930974D-02 -0.242335D-01 -0.100755D+00 0.360072D-01 + 23 -0.446119D-02 0.754793D-02 -0.130134D-01 0.317130D-01 -0.694535D-01 + 24 0.835103D-04 0.998445D-03 -0.339462D-02 -0.934020D-01 0.683512D-01 + 25 -0.162959D-01 0.209736D-02 0.242622D-01 -0.139981D+00 0.201045D-01 + 26 -0.798967D-02 0.358708D-02 0.128878D-01 0.129695D-01 -0.456843D-01 + 27 -0.417115D-02 0.114675D-02 0.502593D-02 0.123582D+00 -0.221538D-01 + 28 0.150825D-01 -0.238882D-01 -0.100424D-02 -0.101060D+00 0.437935D-01 + 29 -0.477119D-02 -0.336185D-01 -0.256983D-02 0.535996D-02 -0.247423D+00 + 30 0.741219D-03 -0.708046D-02 -0.138077D-02 -0.735361D-03 -0.174270D-01 + 31 -0.105636D-01 -0.454537D-02 -0.697624D-03 -0.103925D-02 0.187280D-01 + 32 0.227389D-02 0.251062D-02 -0.807347D-04 0.420898D-01 -0.155387D-01 + 33 0.318915D-03 0.471273D-04 0.191714D-02 0.482183D-02 -0.858551D-03 + 21 22 23 24 25 + 21 0.566865D+00 + 22 -0.925675D-01 0.101902D+00 + 23 0.641777D-01 -0.462689D-01 0.942417D-01 + 24 -0.234173D+00 0.103136D+00 -0.769583D-01 0.244892D+00 + 25 0.123129D+00 0.963925D-02 -0.216681D-02 -0.128758D-01 0.148560D+00 + 26 -0.172641D-01 -0.671043D-02 0.276675D-02 0.633424D-02 -0.272195D-01 + 27 -0.215366D+00 0.172829D-01 -0.100875D-02 -0.207360D-01 -0.137122D+00 + 28 0.305985D-02 0.768699D-04 0.232005D-01 0.218692D-02 -0.113590D-02 + 29 -0.169182D-01 0.599320D-02 -0.314816D-01 0.214251D-02 0.527101D-02 + 30 -0.577250D-01 -0.222752D-02 0.229494D-01 0.137319D-01 0.188414D-02 + 31 0.477217D-02 -0.171278D-02 -0.167296D-02 0.167227D-02 -0.191094D-02 + 32 -0.222423D-02 0.136140D-02 -0.392802D-02 -0.823620D-03 0.116490D-02 + 33 -0.640452D-02 -0.117482D-02 0.352300D-02 -0.549397D-03 0.157679D-02 + 26 27 28 29 30 + 26 0.662851D-01 + 27 0.301102D-01 0.226340D+00 + 28 0.300275D-01 0.233906D-02 0.619498D+00 + 29 -0.229992D-01 -0.898832D-02 -0.127220D+00 0.391316D+00 + 30 -0.268038D-01 0.607269D-02 -0.199031D-01 0.366538D-01 0.266377D-01 + 31 -0.101413D-02 -0.302151D-02 -0.503969D+00 0.102503D+00 0.186589D-01 + 32 -0.440482D-02 0.581249D-03 0.656834D-01 -0.524614D-01 -0.738446D-02 + 33 -0.468153D-02 -0.127884D-02 0.152067D-01 -0.810258D-02 0.111244D-01 + 31 32 33 + 31 0.520463D+00 + 32 -0.106362D+00 0.718153D-01 + 33 -0.187687D-01 0.968085D-02 -0.606314D-02 + Leave Link 716 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 28 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007301 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 46 + Maximum DWI gradient std dev = 0.000275821 at pt 35 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.345072 + Old End Point Energy = -210.345072 + Corrected End Point Energy = -210.345072 + Predictor End-Start Dist. = 0.077119 + Old End-Start Dist. = 0.077119 + New End-Start Dist. = 0.077116 + New End-Old End Dist. = 0.000027 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 28 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.473892 -0.469622 0.041451 + 2 1 1.497112 -1.019644 0.980780 + 3 1 1.658608 -1.037112 -0.874014 + 4 7 1.272835 0.778467 0.072840 + 5 1 1.288157 1.180813 -0.863532 + 6 1 -0.477355 1.127552 0.236810 + 7 6 -1.385224 0.564268 0.044830 + 8 1 -1.862804 0.964987 -0.852420 + 9 1 -2.030414 0.743408 0.906562 + 10 8 -1.170535 -0.812469 -0.091237 + 11 1 -0.237041 -1.008749 -0.125599 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.14601 + # OF POINTS ALONG THE PATH = 28 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 29 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.478909 -0.469290 0.041750 + 2 1 0 1.502206 -1.019166 0.981155 + 3 1 0 1.658754 -1.038077 -0.873999 + 4 7 0 1.278694 0.778760 0.072672 + 5 1 0 1.291056 1.180076 -0.864195 + 6 1 0 -0.484341 1.128552 0.240653 + 7 6 0 -1.391009 0.564322 0.045068 + 8 1 0 -1.866536 0.964518 -0.853577 + 9 1 0 -2.041031 0.740446 0.903712 + 10 8 0 -1.174051 -0.812924 -0.091252 + 11 1 0 -0.240304 -1.006551 -0.128973 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088755 0.000000 + 3 H 1.092913 1.861843 0.000000 + 4 N 1.264386 2.026780 2.083633 0.000000 + 5 H 1.891147 2.878640 2.248445 1.019277 0.000000 + 6 H 2.539097 3.017847 3.244932 1.805233 2.091740 + 7 C 3.050376 3.428467 3.565588 2.678444 2.898169 + 8 H 3.748255 4.318525 4.054438 3.284040 3.164959 + 9 H 3.820526 3.956863 4.473456 3.422379 3.797575 + 10 O 2.678427 2.890491 2.947570 2.928530 3.262858 + 11 H 1.809278 2.066127 2.040215 2.352733 2.768927 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085659 0.000000 + 8 H 1.770511 1.092632 0.000000 + 9 H 1.735960 1.091246 1.780090 0.000000 + 10 O 2.086909 1.400878 2.054258 2.038275 0.000000 + 11 H 2.180560 1.955008 2.656086 2.713127 0.954357 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7596346 4.4347610 3.5574356 + Leave Link 202 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.5431949512 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039054766 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.5392894746 Hartrees. + Leave Link 301 at Thu Aug 8 21:26:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.19D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:26:52 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:26:52 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000453 -0.000041 -0.000107 + Rot= 1.000000 -0.000047 0.000046 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.420600030325 + Leave Link 401 at Thu Aug 8 21:26:54 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.345879671976 + DIIS: error= 1.99D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.345879671976 IErMin= 1 ErrMin= 1.99D-04 + ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-05 BMatP= 2.38D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.590 Goal= None Shift= 0.000 + RMSDP=2.39D-05 MaxDP=6.32D-04 OVMax= 1.89D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.39D-05 CP: 1.00D+00 + E= -210.345901242120 Delta-E= -0.000021570144 Rises=F Damp=F + DIIS: error= 3.59D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.345901242120 IErMin= 2 ErrMin= 3.59D-05 + ErrMax= 3.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 2.38D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.417D-01 0.104D+01 + Coeff: -0.417D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.82D-06 MaxDP=2.40D-04 DE=-2.16D-05 OVMax= 5.07D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.38D-06 CP: 1.00D+00 1.16D+00 + E= -210.345902526828 Delta-E= -0.000001284707 Rises=F Damp=F + DIIS: error= 2.58D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.345902526828 IErMin= 3 ErrMin= 2.58D-05 + ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 8.67D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.452D-01 0.455D+00 0.590D+00 + Coeff: -0.452D-01 0.455D+00 0.590D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.80D-06 MaxDP=1.32D-04 DE=-1.28D-06 OVMax= 2.75D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.57D-06 CP: 1.00D+00 1.19D+00 8.91D-01 + E= -210.345902938354 Delta-E= -0.000000411526 Rises=F Damp=F + DIIS: error= 9.37D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.345902938354 IErMin= 4 ErrMin= 9.37D-06 + ErrMax= 9.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 5.13D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-02-0.630D-01 0.166D+00 0.901D+00 + Coeff: -0.384D-02-0.630D-01 0.166D+00 0.901D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=3.32D-05 DE=-4.12D-07 OVMax= 1.27D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.54D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.14D+00 + E= -210.345903004737 Delta-E= -0.000000066383 Rises=F Damp=F + DIIS: error= 3.78D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.345903004737 IErMin= 5 ErrMin= 3.78D-06 + ErrMax= 3.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-09 BMatP= 4.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.359D-02-0.698D-01-0.970D-02 0.265D+00 0.811D+00 + Coeff: 0.359D-02-0.698D-01-0.970D-02 0.265D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.39D-07 MaxDP=1.10D-05 DE=-6.64D-08 OVMax= 6.18D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.97D-07 CP: 1.00D+00 1.21D+00 1.09D+00 1.26D+00 1.12D+00 + E= -210.345903012163 Delta-E= -0.000000007426 Rises=F Damp=F + DIIS: error= 1.48D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.345903012163 IErMin= 6 ErrMin= 1.48D-06 + ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 3.86D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.177D-02-0.214D-01-0.184D-01 0.138D-01 0.299D+00 0.726D+00 + Coeff: 0.177D-02-0.214D-01-0.184D-01 0.138D-01 0.299D+00 0.726D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.02D-06 DE=-7.43D-09 OVMax= 1.42D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.82D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.29D+00 1.25D+00 + CP: 1.09D+00 + E= -210.345903013169 Delta-E= -0.000000001006 Rises=F Damp=F + DIIS: error= 5.50D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.345903013169 IErMin= 7 ErrMin= 5.50D-07 + ErrMax= 5.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-10 BMatP= 6.22D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.113D-04 0.504D-02-0.395D-02-0.445D-01-0.471D-01 0.297D+00 + Coeff-Com: 0.793D+00 + Coeff: -0.113D-04 0.504D-02-0.395D-02-0.445D-01-0.471D-01 0.297D+00 + Coeff: 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.48D-08 MaxDP=2.11D-06 DE=-1.01D-09 OVMax= 9.45D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.54D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.31D+00 + CP: 1.27D+00 1.11D+00 + E= -210.345903013432 Delta-E= -0.000000000263 Rises=F Damp=F + DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.345903013432 IErMin= 8 ErrMin= 2.07D-07 + ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.31D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.319D-03 0.571D-02 0.206D-02-0.181D-01-0.736D-01-0.271D-01 + Coeff-Com: 0.273D+00 0.838D+00 + Coeff: -0.319D-03 0.571D-02 0.206D-02-0.181D-01-0.736D-01-0.271D-01 + Coeff: 0.273D+00 0.838D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.99D-08 MaxDP=1.26D-06 DE=-2.63D-10 OVMax= 5.68D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.45D-08 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.34D+00 + CP: 1.34D+00 1.32D+00 1.29D+00 + E= -210.345903013480 Delta-E= -0.000000000048 Rises=F Damp=F + DIIS: error= 8.28D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.345903013480 IErMin= 9 ErrMin= 8.28D-08 + ErrMax= 8.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-12 BMatP= 1.80D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.281D-05-0.742D-03 0.642D-03 0.734D-02 0.311D-02-0.466D-01 + Coeff-Com: -0.103D+00 0.379D-01 0.110D+01 + Coeff: 0.281D-05-0.742D-03 0.642D-03 0.734D-02 0.311D-02-0.466D-01 + Coeff: -0.103D+00 0.379D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-08 MaxDP=5.24D-07 DE=-4.77D-11 OVMax= 2.62D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.26D-09 CP: 1.00D+00 1.21D+00 1.10D+00 1.30D+00 1.34D+00 + CP: 1.35D+00 1.38D+00 1.53D+00 1.37D+00 + E= -210.345903013484 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 2.08D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.345903013484 IErMin=10 ErrMin= 2.08D-08 + ErrMax= 2.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 1.59D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-04-0.867D-03-0.149D-03 0.385D-02 0.901D-02-0.556D-02 + Coeff-Com: -0.512D-01-0.874D-01 0.208D+00 0.924D+00 + Coeff: 0.385D-04-0.867D-03-0.149D-03 0.385D-02 0.901D-02-0.556D-02 + Coeff: -0.512D-01-0.874D-01 0.208D+00 0.924D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.89D-09 MaxDP=1.58D-07 DE=-3.98D-12 OVMax= 7.43D-07 + + SCF Done: E(RwB97XD) = -210.345903013 A.U. after 10 cycles + NFock= 10 Conv=0.39D-08 -V/T= 2.0033 + KE= 2.096611609581D+02 PE=-7.471475742427D+02 EE= 1.996012207965D+02 + Leave Link 502 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 480.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18975441D+02 + + Leave Link 801 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:27:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:28:39 2024, MaxMem= 939524096 cpu: 540.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.75D-02 7.97D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 6.02D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.60D-04 6.01D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.05D-05 6.63D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.14D-08 5.59D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.81D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-12 2.33D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.96D-14 2.04D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.31D-16 2.84D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 2029.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:32:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 1357.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.40157117D-01 1.49182548D-02-4.48758622D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.015586768 0.000994286 0.000920991 + 2 1 0.001378806 0.000134329 0.000102694 + 3 1 0.000098347 -0.000240012 0.000016847 + 4 7 0.021257226 0.001089312 -0.000631765 + 5 1 0.000775547 -0.000184678 -0.000166494 + 6 1 -0.001810085 0.000216515 0.001019184 + 7 6 -0.018066742 0.000043433 0.000725445 + 8 1 -0.000937953 -0.000095114 -0.000306974 + 9 1 -0.002757177 -0.000756709 -0.000751130 + 10 8 -0.014672629 -0.001811993 -0.000011955 + 11 1 -0.000852109 0.000610632 -0.000916845 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.021257226 RMS 0.006185095 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.183753D+00 + 2 -0.127504D+00 0.890542D+00 + 3 -0.363199D-01 -0.208901D-01 0.636461D+00 + 4 -0.429502D-01 0.574507D-02 -0.180846D-02 0.297837D-01 + 5 0.469010D-02 -0.109319D+00 0.100948D+00 -0.910496D-02 0.132751D+00 + 6 -0.181239D-02 0.106985D+00 -0.271124D+00 0.409348D-02 -0.123068D+00 + 7 -0.555390D-01 0.218632D-01 0.366374D-01 0.738267D-02 0.416560D-03 + 8 0.206983D-01 -0.113482D+00 -0.953573D-01 -0.156384D-02 0.874840D-02 + 9 0.359910D-01 -0.998607D-01 -0.252074D+00 0.466990D-02 -0.130577D-01 + 10 -0.670406D-01 0.869769D-01 0.991856D-02 -0.670546D-02 0.135592D-02 + 11 0.100365D+00 -0.636297D+00 -0.317390D-01 0.118256D-02 -0.274030D-01 + 12 0.124751D-02 0.291432D-01 -0.114851D+00 -0.482374D-02 0.332703D-01 + 13 0.310273D-02 0.612608D-02 -0.580373D-02 0.168863D-01 0.360120D-02 + 14 0.149068D-02 -0.297491D-01 0.479670D-01 0.350649D-02 -0.488270D-02 + 15 0.277542D-02 -0.137037D-01 -0.499605D-02 0.213118D-03 0.194541D-02 + 16 0.135632D-02 0.160186D-01 -0.491133D-03 -0.745692D-03 -0.561753D-03 + 17 0.270764D-02 0.761754D-03 -0.105482D-02 -0.678748D-03 -0.199160D-03 + 18 0.310602D-04 0.141518D-03 0.124104D-03 -0.153614D-03 0.193722D-03 + 19 -0.720789D-02 -0.435109D-02 0.607017D-03 -0.142108D-03 0.534594D-04 + 20 -0.615214D-02 -0.144014D-01 -0.735193D-03 0.257094D-02 0.731316D-04 + 21 -0.106812D-02 -0.463736D-02 0.909432D-03 0.283439D-04 0.165341D-03 + 22 0.855549D-03 0.168138D-02 -0.897628D-04 -0.589889D-03 -0.131702D-03 + 23 -0.858662D-04 0.288688D-03 0.314662D-03 -0.163082D-03 0.853274D-05 + 24 0.280282D-05 -0.212786D-03 -0.387926D-04 0.814361D-04 -0.917604D-04 + 25 0.762577D-03 0.170687D-02 0.481694D-03 -0.284909D-03 0.306383D-04 + 26 -0.221431D-03 0.328894D-03 -0.317798D-03 -0.659826D-04 0.717414D-05 + 27 0.219667D-03 0.129826D-02 0.758907D-04 -0.153428D-03 -0.282128D-04 + 28 -0.213571D-01 -0.208749D-01 -0.230609D-02 0.215919D-02 0.179698D-03 + 29 0.116616D-01 0.776097D-02 0.963793D-03 -0.240609D-02 0.608485D-04 + 30 0.170474D-02 0.193591D-02 -0.304338D-02 -0.699144D-03 -0.463083D-03 + 31 0.426498D-02 0.126120D-01 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-0.769747D-01 0.245418D+00 + 25 0.123654D+00 0.966034D-02 -0.212225D-02 -0.127599D-01 0.150147D+00 + 26 -0.167543D-01 -0.672777D-02 0.275536D-02 0.632123D-02 -0.270120D-01 + 27 -0.214369D+00 0.174084D-01 -0.960865D-03 -0.207709D-01 -0.137681D+00 + 28 0.326637D-02 0.289864D-04 0.230682D-01 0.216975D-02 -0.127614D-02 + 29 -0.167529D-01 0.613673D-02 -0.314646D-01 0.212818D-02 0.538365D-02 + 30 -0.576942D-01 -0.229186D-02 0.229928D-01 0.137348D-01 0.193724D-02 + 31 0.468370D-02 -0.164724D-02 -0.162776D-02 0.164292D-02 -0.182218D-02 + 32 -0.240905D-02 0.135660D-02 -0.388991D-02 -0.806021D-03 0.116869D-02 + 33 -0.638887D-02 -0.118014D-02 0.349756D-02 -0.541171D-03 0.157908D-02 + 26 27 28 29 30 + 26 0.660661D-01 + 27 0.294815D-01 0.225287D+00 + 28 0.301849D-01 0.233420D-02 0.620743D+00 + 29 -0.228154D-01 -0.889252D-02 -0.126693D+00 0.389705D+00 + 30 -0.266971D-01 0.600358D-02 -0.220680D-01 0.367155D-01 0.269279D-01 + 31 -0.979245D-03 -0.300762D-02 -0.505913D+00 0.101786D+00 0.206487D-01 + 32 -0.445037D-02 0.579456D-03 0.643446D-01 -0.520581D-01 -0.751959D-02 + 33 -0.468146D-02 -0.126875D-02 0.171385D-01 -0.841752D-02 0.108821D-01 + 31 32 33 + 31 0.522986D+00 + 32 -0.105210D+00 0.712230D-01 + 33 -0.206506D-01 0.998091D-02 -0.582627D-02 + Leave Link 716 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 29 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000006403 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000008 at pt 45 + Maximum DWI gradient std dev = 0.000238340 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.345903 + Old End Point Energy = -210.345903 + Corrected End Point Energy = -210.345903 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000025 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 29 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.478909 -0.469291 0.041750 + 2 1 1.502207 -1.019165 0.981155 + 3 1 1.658754 -1.038073 -0.873996 + 4 7 1.278694 0.778761 0.072672 + 5 1 1.291056 1.180077 -0.864191 + 6 1 -0.484341 1.128550 0.240654 + 7 6 -1.391010 0.564321 0.045068 + 8 1 -1.866535 0.964517 -0.853576 + 9 1 -2.041026 0.740445 0.903708 + 10 8 -1.174050 -0.812924 -0.091253 + 11 1 -0.240304 -1.006550 -0.128972 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.22312 + # OF POINTS ALONG THE PATH = 29 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 30 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.483903 -0.468979 0.042046 + 2 1 0 1.507620 -1.018623 0.981563 + 3 1 0 1.659344 -1.038969 -0.873915 + 4 7 0 1.284528 0.779063 0.072494 + 5 1 0 1.294077 1.179404 -0.864828 + 6 1 0 -0.491199 1.129225 0.244599 + 7 6 0 -1.396815 0.564302 0.045295 + 8 1 0 -1.869989 0.964253 -0.854775 + 9 1 0 -2.051537 0.737620 0.900852 + 10 8 0 -1.177602 -0.813345 -0.091242 + 11 1 0 -0.243553 -1.004099 -0.132619 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088744 0.000000 + 3 H 1.093001 1.861782 0.000000 + 4 N 1.264233 2.026784 2.083607 0.000000 + 5 H 1.890931 2.878555 2.248261 1.019282 0.000000 + 6 H 2.548786 3.025168 3.252226 1.818087 2.102512 + 7 C 3.060428 3.437731 3.571489 2.690067 2.906471 + 8 H 3.755934 4.325758 4.058258 3.293190 3.171389 + 9 H 3.833114 3.969698 4.480704 3.437619 3.808665 + 10 O 2.686999 2.898874 2.951567 2.936777 3.267825 + 11 H 1.816856 2.075626 2.042487 2.357280 2.769137 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085818 0.000000 + 8 H 1.771130 1.092694 0.000000 + 9 H 1.737434 1.091182 1.779480 0.000000 + 10 O 2.087466 1.401644 2.054808 2.038015 0.000000 + 11 H 2.180526 1.954878 2.653529 2.714858 0.954226 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7581828 4.4034739 3.5372506 + Leave Link 202 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.3571666515 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039104421 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.3532562093 Hartrees. + Leave Link 301 at Thu Aug 8 21:34:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.20D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:34:22 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:34:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000414 -0.000028 -0.000110 + Rot= 1.000000 -0.000053 0.000048 -0.000063 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.421688778849 + Leave Link 401 at Thu Aug 8 21:34:24 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.346683682680 + DIIS: error= 2.13D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.346683682680 IErMin= 1 ErrMin= 2.13D-04 + ErrMax= 2.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-05 BMatP= 2.27D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.13D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.589 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=6.04D-04 OVMax= 1.84D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.36D-05 CP: 1.00D+00 + E= -210.346704416641 Delta-E= -0.000020733961 Rises=F Damp=F + DIIS: error= 3.50D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.346704416641 IErMin= 2 ErrMin= 3.50D-05 + ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-07 BMatP= 2.27D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.419D-01 0.104D+01 + Coeff: -0.419D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.71D-06 MaxDP=2.54D-04 DE=-2.07D-05 OVMax= 5.03D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 1.16D+00 + E= -210.346705623366 Delta-E= -0.000001206725 Rises=F Damp=F + DIIS: error= 2.60D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.346705623366 IErMin= 3 ErrMin= 2.60D-05 + ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-07 BMatP= 8.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.462D+00 0.584D+00 + Coeff: -0.465D-01 0.462D+00 0.584D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.31D-04 DE=-1.21D-06 OVMax= 2.62D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.53D-06 CP: 1.00D+00 1.19D+00 8.81D-01 + E= -210.346706033064 Delta-E= -0.000000409698 Rises=F Damp=F + DIIS: error= 8.94D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.346706033064 IErMin= 4 ErrMin= 8.94D-06 + ErrMax= 8.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 5.20D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.359D-02-0.625D-01 0.154D+00 0.912D+00 + Coeff: -0.359D-02-0.625D-01 0.154D+00 0.912D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.81D-07 MaxDP=3.16D-05 DE=-4.10D-07 OVMax= 1.26D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.39D-07 CP: 1.00D+00 1.21D+00 1.04D+00 1.15D+00 + E= -210.346706094248 Delta-E= -0.000000061184 Rises=F Damp=F + DIIS: error= 3.64D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.346706094248 IErMin= 5 ErrMin= 3.64D-06 + ErrMax= 3.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-09 BMatP= 3.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.370D-02-0.694D-01-0.116D-01 0.270D+00 0.807D+00 + Coeff: 0.370D-02-0.694D-01-0.116D-01 0.270D+00 0.807D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=1.12D-05 DE=-6.12D-08 OVMax= 5.78D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.92D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.28D+00 1.12D+00 + E= -210.346706101245 Delta-E= -0.000000006997 Rises=F Damp=F + DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.346706101245 IErMin= 6 ErrMin= 1.44D-06 + ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 3.63D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.170D-02-0.197D-01-0.179D-01 0.839D-02 0.276D+00 0.752D+00 + Coeff: 0.170D-02-0.197D-01-0.179D-01 0.839D-02 0.276D+00 0.752D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=3.81D-06 DE=-7.00D-09 OVMax= 1.45D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.56D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.30D+00 1.26D+00 + CP: 1.11D+00 + E= -210.346706102189 Delta-E= -0.000000000944 Rises=F Damp=F + DIIS: error= 5.35D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.346706102189 IErMin= 7 ErrMin= 5.35D-07 + ErrMax= 5.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 5.33D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-04 0.532D-02-0.371D-02-0.469D-01-0.508D-01 0.317D+00 + Coeff-Com: 0.779D+00 + Coeff: -0.338D-04 0.532D-02-0.371D-02-0.469D-01-0.508D-01 0.317D+00 + Coeff: 0.779D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.31D-08 MaxDP=2.09D-06 DE=-9.44D-10 OVMax= 9.38D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.47D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.31D+00 1.32D+00 + CP: 1.29D+00 1.10D+00 + E= -210.346706102436 Delta-E= -0.000000000248 Rises=F Damp=F + DIIS: error= 2.05D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.346706102436 IErMin= 8 ErrMin= 2.05D-07 + ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.328D-03 0.576D-02 0.212D-02-0.188D-01-0.736D-01-0.252D-01 + Coeff-Com: 0.281D+00 0.829D+00 + Coeff: -0.328D-03 0.576D-02 0.212D-02-0.188D-01-0.736D-01-0.252D-01 + Coeff: 0.281D+00 0.829D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.95D-08 MaxDP=1.25D-06 DE=-2.48D-10 OVMax= 5.73D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.43D-08 CP: 1.00D+00 1.21D+00 1.09D+00 1.32D+00 1.35D+00 + CP: 1.36D+00 1.32D+00 1.28D+00 + E= -210.346706102486 Delta-E= -0.000000000050 Rises=F Damp=F + DIIS: error= 8.14D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.346706102486 IErMin= 9 ErrMin= 8.14D-08 + ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.83D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.472D-05-0.777D-03 0.618D-03 0.776D-02 0.358D-02-0.511D-01 + Coeff-Com: -0.103D+00 0.434D-01 0.110D+01 + Coeff: 0.472D-05-0.777D-03 0.618D-03 0.776D-02 0.358D-02-0.511D-01 + Coeff: -0.103D+00 0.434D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.21D-07 DE=-4.99D-11 OVMax= 2.63D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.17D-09 CP: 1.00D+00 1.21D+00 1.08D+00 1.32D+00 1.35D+00 + CP: 1.38D+00 1.39D+00 1.52D+00 1.37D+00 + E= -210.346706102488 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.95D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.346706102488 IErMin=10 ErrMin= 1.95D-08 + ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 1.57D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.385D-04-0.851D-03-0.156D-03 0.392D-02 0.879D-02-0.666D-02 + Coeff-Com: -0.508D-01-0.811D-01 0.206D+00 0.921D+00 + Coeff: 0.385D-04-0.851D-03-0.156D-03 0.392D-02 0.879D-02-0.666D-02 + Coeff: -0.508D-01-0.811D-01 0.206D+00 0.921D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.75D-09 MaxDP=1.50D-07 DE=-2.22D-12 OVMax= 7.03D-07 + + SCF Done: E(RwB97XD) = -210.346706102 A.U. after 10 cycles + NFock= 10 Conv=0.38D-08 -V/T= 2.0033 + KE= 2.096558853651D+02 PE=-7.467725530217D+02 EE= 1.994167053449D+02 + Leave Link 502 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 455.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19132253D+02 + + Leave Link 801 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:35:11 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:35:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:36:05 2024, MaxMem= 939524096 cpu: 527.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.74D-02 8.43D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.20D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.68D-04 6.09D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.06D-05 6.66D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.18D-08 5.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.82D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.10D-12 2.29D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.93D-14 2.00D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 1978.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:39:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 1391.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.39068573D-01 1.36291648D-02-4.50902224D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.015008580 0.000910293 0.000884182 + 2 1 0.001403037 0.000144383 0.000106575 + 3 1 0.000199948 -0.000216137 0.000030978 + 4 7 0.020437155 0.001074478 -0.000645407 + 5 1 0.000777416 -0.000163802 -0.000154668 + 6 1 -0.001719573 0.000133460 0.001010775 + 7 6 -0.017494984 -0.000156703 0.000669762 + 8 1 -0.000839472 -0.000043987 -0.000306205 + 9 1 -0.002640282 -0.000700060 -0.000729124 + 10 8 -0.014308382 -0.001630577 0.000091122 + 11 1 -0.000823443 0.000648655 -0.000957992 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.020437155 RMS 0.005973706 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.183175D+00 + 2 -0.126447D+00 0.891788D+00 + 3 -0.348719D-01 -0.209045D-01 0.636726D+00 + 4 -0.430829D-01 0.563474D-02 -0.193717D-02 0.297096D-01 + 5 0.468247D-02 -0.109323D+00 0.100929D+00 -0.912899D-02 0.132725D+00 + 6 -0.204093D-02 0.106938D+00 -0.271223D+00 0.427103D-02 -0.123030D+00 + 7 -0.553828D-01 0.213564D-01 0.356573D-01 0.744490D-02 0.406930D-03 + 8 0.202315D-01 -0.113695D+00 -0.955506D-01 -0.149752D-02 0.875471D-02 + 9 0.350530D-01 -0.100024D+00 -0.252021D+00 0.456101D-02 -0.130950D-01 + 10 -0.666070D-01 0.871408D-01 0.967231D-02 -0.682644D-02 0.138314D-02 + 11 0.998562D-01 -0.637478D+00 -0.315512D-01 0.125316D-02 -0.273683D-01 + 12 0.103974D-02 0.292888D-01 -0.114893D+00 -0.482283D-02 0.332936D-01 + 13 0.308354D-02 0.606620D-02 -0.584959D-02 0.169445D-01 0.357218D-02 + 14 0.160842D-02 -0.297582D-01 0.480042D-01 0.351387D-02 -0.488442D-02 + 15 0.275274D-02 -0.137122D-01 -0.504083D-02 0.191597D-03 0.194272D-02 + 16 0.114116D-02 0.153297D-01 -0.456238D-03 -0.675248D-03 -0.537263D-03 + 17 0.258707D-02 0.709680D-03 -0.103566D-02 -0.661333D-03 -0.193109D-03 + 18 0.376507D-04 0.131562D-03 0.128509D-03 -0.148505D-03 0.191387D-03 + 19 -0.690526D-02 -0.413029D-02 0.624359D-03 -0.139918D-03 0.560076D-04 + 20 -0.600585D-02 -0.138270D-01 -0.721583D-03 0.248103D-02 0.601930D-04 + 21 -0.104781D-02 -0.450610D-02 0.852549D-03 0.349908D-04 0.159164D-03 + 22 0.831112D-03 0.160484D-02 -0.836117D-04 -0.566498D-03 -0.127432D-03 + 23 -0.827802D-04 0.267838D-03 0.307721D-03 -0.159117D-03 0.804664D-05 + 24 0.424204D-05 -0.197765D-03 -0.376774D-04 0.764050D-04 -0.909066D-04 + 25 0.743779D-03 0.161374D-02 0.471698D-03 -0.274252D-03 0.320788D-04 + 26 -0.213886D-03 0.301100D-03 -0.313078D-03 -0.655821D-04 0.851796D-05 + 27 0.220817D-03 0.126714D-02 0.794912D-04 -0.150791D-03 -0.270047D-04 + 28 -0.207181D-01 -0.202579D-01 -0.226420D-02 0.208738D-02 0.163101D-03 + 29 0.112583D-01 0.735633D-02 0.907685D-03 -0.231984D-02 0.645770D-04 + 30 0.172697D-02 0.188906D-02 -0.299928D-02 -0.666716D-03 -0.448336D-03 + 31 0.372148D-02 0.120887D-01 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0.925197D-02 -0.242444D-01 -0.999621D-01 0.352489D-01 + 23 -0.444171D-02 0.757498D-02 -0.131064D-01 0.311889D-01 -0.694357D-01 + 24 0.112134D-04 0.107503D-02 -0.354933D-02 -0.925804D-01 0.683572D-01 + 25 -0.162168D-01 0.203497D-02 0.239443D-01 -0.142991D+00 0.194866D-01 + 26 -0.807739D-02 0.353545D-02 0.129058D-01 0.123723D-01 -0.454717D-01 + 27 -0.438992D-02 0.117542D-02 0.533162D-02 0.124713D+00 -0.212439D-01 + 28 0.147778D-01 -0.237424D-01 -0.896241D-03 -0.100910D+00 0.444599D-01 + 29 -0.368286D-02 -0.335912D-01 -0.267730D-02 0.521381D-02 -0.245843D+00 + 30 0.906830D-03 -0.738212D-02 -0.130501D-02 -0.525964D-03 -0.172874D-01 + 31 -0.964763D-02 -0.443830D-02 -0.777041D-03 -0.174835D-02 0.173990D-01 + 32 0.218184D-02 0.254630D-02 -0.115522D-03 0.422354D-01 -0.152610D-01 + 33 0.376900D-03 0.105195D-03 0.188329D-02 0.481457D-02 -0.845615D-03 + 21 22 23 24 25 + 21 0.566945D+00 + 22 -0.917732D-01 0.100906D+00 + 23 0.642255D-01 -0.456611D-01 0.941108D-01 + 24 -0.235013D+00 0.102207D+00 -0.770400D-01 0.245944D+00 + 25 0.124150D+00 0.967550D-02 -0.208011D-02 -0.126401D-01 0.151724D+00 + 26 -0.162784D-01 -0.674900D-02 0.274585D-02 0.631171D-02 -0.268218D-01 + 27 -0.213373D+00 0.175341D-01 -0.916999D-03 -0.207974D-01 -0.138208D+00 + 28 0.349130D-02 -0.108182D-04 0.229270D-01 0.214983D-02 -0.141175D-02 + 29 -0.165838D-01 0.627456D-02 -0.314506D-01 0.211683D-02 0.548852D-02 + 30 -0.576832D-01 -0.235027D-02 0.230421D-01 0.137423D-01 0.198346D-02 + 31 0.458903D-02 -0.158346D-02 -0.158274D-02 0.161431D-02 -0.173420D-02 + 32 -0.261598D-02 0.135180D-02 -0.384735D-02 -0.787063D-03 0.117416D-02 + 33 -0.636525D-02 -0.118569D-02 0.346938D-02 -0.533106D-03 0.158055D-02 + 26 27 28 29 30 + 26 0.658657D-01 + 27 0.288904D-01 0.224228D+00 + 28 0.303424D-01 0.232968D-02 0.621842D+00 + 29 -0.226242D-01 -0.879590D-02 -0.125992D+00 0.388247D+00 + 30 -0.265926D-01 0.593491D-02 -0.244092D-01 0.367935D-01 0.272834D-01 + 31 -0.944900D-03 -0.299373D-02 -0.507681D+00 0.100901D+00 0.227964D-01 + 32 -0.449716D-02 0.577817D-03 0.628462D-01 -0.516302D-01 -0.765117D-02 + 33 -0.467936D-02 -0.125811D-02 0.192298D-01 -0.875243D-02 0.105810D-01 + 31 32 33 + 31 0.525175D+00 + 32 -0.103890D+00 0.706348D-01 + 33 -0.226365D-01 0.103012D-01 -0.552800D-02 + Leave Link 716 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 30 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005626 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 14 + Maximum DWI gradient std dev = 0.000236023 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.346706 + Old End Point Energy = -210.346706 + Corrected End Point Energy = -210.346706 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000025 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 30 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.483903 -0.468979 0.042045 + 2 1 1.507622 -1.018623 0.981563 + 3 1 1.659344 -1.038965 -0.873913 + 4 7 1.284528 0.779064 0.072494 + 5 1 1.294077 1.179404 -0.864824 + 6 1 -0.491199 1.129223 0.244600 + 7 6 -1.396816 0.564301 0.045295 + 8 1 -1.869989 0.964252 -0.854773 + 9 1 -2.051531 0.737619 0.900848 + 10 8 -1.177601 -0.813345 -0.091243 + 11 1 -0.243554 -1.004098 -0.132618 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.30024 + # OF POINTS ALONG THE PATH = 30 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 31 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.488885 -0.468682 0.042340 + 2 1 0 1.513281 -1.018029 0.981996 + 3 1 0 1.660323 -1.039803 -0.873777 + 4 7 0 1.290330 0.779370 0.072306 + 5 1 0 1.297200 1.178784 -0.865437 + 6 1 0 -0.497951 1.129624 0.248651 + 7 6 0 -1.402628 0.564222 0.045512 + 8 1 0 -1.873191 0.964165 -0.856009 + 9 1 0 -2.061960 0.734904 0.897972 + 10 8 0 -1.181184 -0.813739 -0.091206 + 11 1 0 -0.246804 -1.001437 -0.136565 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088730 0.000000 + 3 H 1.093087 1.861716 0.000000 + 4 N 1.264103 2.026792 2.083592 0.000000 + 5 H 1.890753 2.878487 2.248123 1.019284 0.000000 + 6 H 2.558254 3.032369 3.259509 1.830771 2.113332 + 7 C 3.070464 3.447180 3.577660 2.701672 2.914890 + 8 H 3.763461 4.333077 4.062256 3.302088 3.177661 + 9 H 3.845676 3.982736 4.488214 3.452760 3.819764 + 10 O 2.695583 2.907515 2.955957 2.945015 3.272915 + 11 H 1.824405 2.085511 2.045015 2.361712 2.769218 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.085995 0.000000 + 8 H 1.771704 1.092760 0.000000 + 9 H 1.738835 1.091119 1.778945 0.000000 + 10 O 2.087815 1.402322 2.055417 2.037777 0.000000 + 11 H 2.180111 1.954577 2.650722 2.716604 0.954125 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7573982 4.3724725 3.5172429 + Leave Link 202 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 127.1734037663 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039152990 Hartrees. + Nuclear repulsion after empirical dispersion term = 127.1694884673 Hartrees. + Leave Link 301 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.20D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:41:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000382 -0.000018 -0.000114 + Rot= 1.000000 -0.000059 0.000050 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.422744288766 + Leave Link 401 at Thu Aug 8 21:41:48 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.347460304155 + DIIS: error= 2.26D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.347460304155 IErMin= 1 ErrMin= 2.26D-04 + ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.588 Goal= None Shift= 0.000 + RMSDP=2.36D-05 MaxDP=6.21D-04 OVMax= 1.79D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.36D-05 CP: 1.00D+00 + E= -210.347480565659 Delta-E= -0.000020261504 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.347480565659 IErMin= 2 ErrMin= 3.42D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-07 BMatP= 2.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.424D-01 0.104D+01 + Coeff: -0.424D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.65D-06 MaxDP=2.63D-04 DE=-2.03D-05 OVMax= 4.99D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.26D-06 CP: 1.00D+00 1.16D+00 + E= -210.347481716965 Delta-E= -0.000001151306 Rises=F Damp=F + DIIS: error= 2.63D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.347481716965 IErMin= 3 ErrMin= 2.63D-05 + ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-07 BMatP= 8.35D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.475D-01 0.467D+00 0.580D+00 + Coeff: -0.475D-01 0.467D+00 0.580D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.75D-06 MaxDP=1.31D-04 DE=-1.15D-06 OVMax= 2.52D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.19D+00 8.74D-01 + E= -210.347482125119 Delta-E= -0.000000408154 Rises=F Damp=F + DIIS: error= 8.62D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.347482125119 IErMin= 4 ErrMin= 8.62D-06 + ErrMax= 8.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 5.25D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.333D-02-0.622D-01 0.146D+00 0.919D+00 + Coeff: -0.333D-02-0.622D-01 0.146D+00 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.62D-07 MaxDP=3.02D-05 DE=-4.08D-07 OVMax= 1.25D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.29D-07 CP: 1.00D+00 1.21D+00 1.03D+00 1.16D+00 + E= -210.347482182561 Delta-E= -0.000000057442 Rises=F Damp=F + DIIS: error= 3.51D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.347482182561 IErMin= 5 ErrMin= 3.51D-06 + ErrMax= 3.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-09 BMatP= 3.58D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.378D-02-0.689D-01-0.127D-01 0.273D+00 0.805D+00 + Coeff: 0.378D-02-0.689D-01-0.127D-01 0.273D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.20D-07 MaxDP=1.13D-05 DE=-5.74D-08 OVMax= 5.44D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.87D-07 CP: 1.00D+00 1.21D+00 1.06D+00 1.28D+00 1.13D+00 + E= -210.347482189212 Delta-E= -0.000000006651 Rises=F Damp=F + DIIS: error= 1.40D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.347482189212 IErMin= 6 ErrMin= 1.40D-06 + ErrMax= 1.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-10 BMatP= 3.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.163D-02-0.181D-01-0.174D-01 0.288D-02 0.256D+00 0.775D+00 + Coeff: 0.163D-02-0.181D-01-0.174D-01 0.288D-02 0.256D+00 0.775D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.17D-07 MaxDP=3.61D-06 DE=-6.65D-09 OVMax= 1.49D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.35D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.31D+00 1.27D+00 + CP: 1.13D+00 + E= -210.347482190114 Delta-E= -0.000000000902 Rises=F Damp=F + DIIS: error= 5.20D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.347482190114 IErMin= 7 ErrMin= 5.20D-07 + ErrMax= 5.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 4.70D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.608D-04 0.561D-02-0.351D-02-0.489D-01-0.550D-01 0.330D+00 + Coeff-Com: 0.771D+00 + Coeff: -0.608D-04 0.561D-02-0.351D-02-0.489D-01-0.550D-01 0.330D+00 + Coeff: 0.771D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=2.07D-06 DE=-9.02D-10 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.41D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.32D+00 1.33D+00 + CP: 1.31D+00 1.10D+00 + E= -210.347482190351 Delta-E= -0.000000000236 Rises=F Damp=F + DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.347482190351 IErMin= 8 ErrMin= 2.02D-07 + ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 1.23D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.334D-03 0.577D-02 0.215D-02-0.193D-01-0.735D-01-0.232D-01 + Coeff-Com: 0.291D+00 0.818D+00 + Coeff: -0.334D-03 0.577D-02 0.215D-02-0.193D-01-0.735D-01-0.232D-01 + Coeff: 0.291D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.89D-08 MaxDP=1.23D-06 DE=-2.36D-10 OVMax= 5.73D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.41D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.35D+00 + CP: 1.38D+00 1.32D+00 1.26D+00 + E= -210.347482190394 Delta-E= -0.000000000043 Rises=F Damp=F + DIIS: error= 8.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.347482190394 IErMin= 9 ErrMin= 8.03D-08 + ErrMax= 8.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 1.86D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.691D-05-0.809D-03 0.609D-03 0.812D-02 0.404D-02-0.550D-01 + Coeff-Com: -0.103D+00 0.485D-01 0.110D+01 + Coeff: 0.691D-05-0.809D-03 0.609D-03 0.812D-02 0.404D-02-0.550D-01 + Coeff: -0.103D+00 0.485D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.28D-08 MaxDP=5.17D-07 DE=-4.33D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.09D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.36D+00 + CP: 1.40D+00 1.40D+00 1.51D+00 1.37D+00 + E= -210.347482190399 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.347482190399 IErMin=10 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-13 BMatP= 1.55D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-04-0.832D-03-0.155D-03 0.393D-02 0.859D-02-0.757D-02 + Coeff-Com: -0.504D-01-0.755D-01 0.204D+00 0.918D+00 + Coeff: 0.383D-04-0.832D-03-0.155D-03 0.393D-02 0.859D-02-0.757D-02 + Coeff: -0.504D-01-0.755D-01 0.204D+00 0.918D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.64D-09 MaxDP=1.43D-07 DE=-5.06D-12 OVMax= 6.65D-07 + + SCF Done: E(RwB97XD) = -210.347482190 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0033 + KE= 2.096507787601D+02 PE=-7.464020805995D+02 EE= 1.992343311816D+02 + Leave Link 502 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 464.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19262652D+02 + + Leave Link 801 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:42:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:43:29 2024, MaxMem= 939524096 cpu: 519.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.72D-02 8.80D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.33D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.74D-04 6.17D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.07D-05 6.69D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.22D-08 5.57D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.83D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.08D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.91D-14 1.99D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 2.87D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 2023.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:46:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 1355.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.38092508D-01 1.24959635D-02-4.53162848D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.014479696 0.000845197 0.000852571 + 2 1 0.001408297 0.000150710 0.000108417 + 3 1 0.000281886 -0.000195926 0.000042242 + 4 7 0.019640067 0.001047729 -0.000656480 + 5 1 0.000773557 -0.000146165 -0.000144206 + 6 1 -0.001646336 0.000068383 0.001003425 + 7 6 -0.016912623 -0.000306160 0.000620474 + 8 1 -0.000752348 -0.000002283 -0.000303906 + 9 1 -0.002533726 -0.000652534 -0.000711322 + 10 8 -0.013937920 -0.001482732 0.000190488 + 11 1 -0.000800551 0.000673781 -0.001001701 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.019640067 RMS 0.005768220 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.182608D+00 + 2 -0.125506D+00 0.892899D+00 + 3 -0.334574D-01 -0.209421D-01 0.636987D+00 + 4 -0.432128D-01 0.557130D-02 -0.212301D-02 0.296409D-01 + 5 0.471144D-02 -0.109311D+00 0.100903D+00 -0.919197D-02 0.132685D+00 + 6 -0.231193D-02 0.106889D+00 -0.271338D+00 0.449866D-02 -0.122986D+00 + 7 -0.552567D-01 0.209074D-01 0.347650D-01 0.750514D-02 0.395516D-03 + 8 0.198106D-01 -0.113887D+00 -0.957244D-01 -0.143482D-02 0.875982D-02 + 9 0.341878D-01 -0.100167D+00 -0.251948D+00 0.446095D-02 -0.131313D-01 + 10 -0.662431D-01 0.872624D-01 0.943366D-02 -0.695476D-02 0.141075D-02 + 11 0.993558D-01 -0.638549D+00 -0.313517D-01 0.132090D-02 -0.273343D-01 + 12 0.846682D-03 0.294434D-01 -0.114935D+00 -0.482108D-02 0.333160D-01 + 13 0.306226D-02 0.600960D-02 -0.588893D-02 0.169997D-01 0.354729D-02 + 14 0.172300D-02 -0.297635D-01 0.480393D-01 0.351913D-02 -0.488555D-02 + 15 0.272896D-02 -0.137207D-01 -0.508321D-02 0.171336D-03 0.194055D-02 + 16 0.956143D-03 0.146979D-01 -0.437257D-03 -0.594535D-03 -0.511837D-03 + 17 0.250096D-02 0.658374D-03 -0.101820D-02 -0.645649D-03 -0.187800D-03 + 18 0.284394D-04 0.121241D-03 0.133054D-03 -0.144352D-03 0.189293D-03 + 19 -0.664201D-02 -0.392954D-02 0.646146D-03 -0.138607D-03 0.584414D-04 + 20 -0.585930D-02 -0.132828D-01 -0.711598D-03 0.239564D-02 0.491275D-04 + 21 -0.102431D-02 -0.438308D-02 0.798701D-03 0.415033D-04 0.153330D-03 + 22 0.807373D-03 0.153319D-02 -0.773454D-04 -0.544470D-03 -0.123564D-03 + 23 -0.801178D-04 0.248026D-03 0.300724D-03 -0.155472D-03 0.743461D-05 + 24 0.538245D-05 -0.182668D-03 -0.366612D-04 0.715510D-04 -0.900966D-04 + 25 0.725716D-03 0.152676D-02 0.462981D-03 -0.264304D-03 0.332174D-04 + 26 -0.206782D-03 0.275059D-03 -0.308308D-03 -0.652405D-04 0.967258D-05 + 27 0.221682D-03 0.123712D-02 0.831864D-04 -0.148270D-03 -0.258763D-04 + 28 -0.201121D-01 -0.196684D-01 -0.222394D-02 0.202029D-02 0.148555D-03 + 29 0.108660D-01 0.697592D-02 0.857564D-03 -0.223801D-02 0.673861D-04 + 30 0.175487D-02 0.184614D-02 -0.295259D-02 -0.635287D-03 -0.433629D-03 + 31 0.330741D-02 0.115957D-01 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-0.711878D-03 -0.724540D-03 0.426919D-03 -0.101301D-03 -0.473141D-03 + 26 0.216894D-03 -0.127036D-03 0.382653D-03 -0.100178D-03 -0.241653D-03 + 27 -0.816020D-03 -0.668610D-04 -0.265045D-03 -0.978420D-04 -0.741681D-04 + 28 0.829097D-02 0.304643D-03 -0.475091D-03 0.524766D-03 -0.153586D-03 + 29 -0.949057D-02 -0.186978D-02 0.568735D-03 -0.970854D-03 -0.105033D-02 + 30 -0.230038D-02 0.243750D-02 -0.407845D-03 -0.573687D-03 -0.218807D-03 + 31 -0.175718D-01 -0.119192D-02 0.508766D-03 -0.596725D-03 -0.398819D-03 + 32 -0.118495D-02 0.130932D-03 -0.103458D-03 -0.545214D-03 0.324137D-03 + 33 0.531128D-03 -0.259461D-02 -0.260635D-03 0.567453D-03 -0.969359D-04 + 16 17 18 19 20 + 16 0.264406D+00 + 17 0.119448D+00 0.134594D+00 + 18 0.411261D-01 0.275912D-01 0.572341D-01 + 19 -0.235687D+00 -0.104944D+00 -0.430589D-01 0.607849D+00 + 20 -0.111603D+00 -0.113941D+00 -0.243524D-01 0.918469D-02 0.492877D+00 + 21 -0.411682D-01 -0.219493D-01 -0.583345D-01 0.446864D-02 -0.591848D-02 + 22 -0.884685D-02 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-0.771469D-01 0.246469D+00 + 25 0.124620D+00 0.968502D-02 -0.204024D-02 -0.125167D-01 0.153299D+00 + 26 -0.158297D-01 -0.677399D-02 0.273769D-02 0.630507D-02 -0.266451D-01 + 27 -0.212374D+00 0.176602D-01 -0.876505D-03 -0.208166D-01 -0.138709D+00 + 28 0.373259D-02 -0.438879D-04 0.227778D-01 0.212736D-02 -0.154457D-02 + 29 -0.164087D-01 0.640625D-02 -0.314403D-01 0.210806D-02 0.558479D-02 + 30 -0.576898D-01 -0.240397D-02 0.230970D-01 0.137535D-01 0.202412D-02 + 31 0.449317D-02 -0.151934D-02 -0.153846D-02 0.158628D-02 -0.164413D-02 + 32 -0.284627D-02 0.134555D-02 -0.380065D-02 -0.766731D-03 0.117947D-02 + 33 -0.633564D-02 -0.119125D-02 0.343858D-02 -0.525001D-03 0.158110D-02 + 26 27 28 29 30 + 26 0.656811D-01 + 27 0.283297D-01 0.223161D+00 + 28 0.305012D-01 0.232544D-02 0.622785D+00 + 29 -0.224266D-01 -0.869800D-02 -0.125152D+00 0.386910D+00 + 30 -0.264898D-01 0.586605D-02 -0.269465D-01 0.368814D-01 0.277044D-01 + 31 -0.911601D-03 -0.297966D-02 -0.509245D+00 0.998921D-01 0.251257D-01 + 32 -0.454580D-02 0.576067D-03 0.612198D-01 -0.511833D-01 -0.778047D-02 + 33 -0.467537D-02 -0.124669D-02 0.214995D-01 -0.910674D-02 0.102200D-01 + 31 32 33 + 31 0.526778D+00 + 32 -0.102466D+00 0.700470D-01 + 33 -0.247805D-01 0.106388D-01 -0.516483D-02 + Leave Link 716 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 31 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000004933 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000019 at pt 14 + Maximum DWI gradient std dev = 0.000300191 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.347482 + Old End Point Energy = -210.347482 + Corrected End Point Energy = -210.347482 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000028 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 31 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.488885 -0.468682 0.042339 + 2 1 1.513283 -1.018028 0.981996 + 3 1 1.660323 -1.039799 -0.873774 + 4 7 1.290330 0.779371 0.072306 + 5 1 1.297199 1.178785 -0.865434 + 6 1 -0.497957 1.129623 0.248652 + 7 6 -1.402629 0.564221 0.045512 + 8 1 -1.873191 0.964164 -0.856007 + 9 1 -2.061954 0.734903 0.897968 + 10 8 -1.181183 -0.813739 -0.091207 + 11 1 -0.246807 -1.001435 -0.136563 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.37736 + # OF POINTS ALONG THE PATH = 31 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 32 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.493860 -0.468395 0.042633 + 2 1 0 1.519127 -1.017395 0.982449 + 3 1 0 1.661640 -1.040587 -0.873590 + 4 7 0 1.296097 0.779678 0.072108 + 5 1 0 1.300403 1.178211 -0.866026 + 6 1 0 -0.504651 1.129811 0.252817 + 7 6 0 -1.408438 0.564094 0.045720 + 8 1 0 -1.876162 0.964231 -0.857274 + 9 1 0 -2.072318 0.732275 0.895060 + 10 8 0 -1.184792 -0.814111 -0.091143 + 11 1 0 -0.250072 -0.998604 -0.140832 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088712 0.000000 + 3 H 1.093169 1.861647 0.000000 + 4 N 1.263988 2.026804 2.083586 0.000000 + 5 H 1.890608 2.878435 2.248024 1.019286 0.000000 + 6 H 2.567583 3.039495 3.266839 1.843351 2.124235 + 7 C 3.080483 3.456762 3.584063 2.713242 2.923395 + 8 H 3.770849 4.340439 4.066399 3.310746 3.183776 + 9 H 3.858220 3.995930 4.495954 3.467811 3.830865 + 10 O 2.704180 2.916351 2.960690 2.953240 3.278107 + 11 H 1.831961 2.095753 2.047765 2.366067 2.769188 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086166 0.000000 + 8 H 1.772220 1.092828 0.000000 + 9 H 1.740141 1.091054 1.778470 0.000000 + 10 O 2.087997 1.402925 2.056076 2.037550 0.000000 + 11 H 2.179431 1.954134 2.647674 2.718380 0.954048 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7571590 4.3417808 3.4974194 + Leave Link 202 at Thu Aug 8 21:49:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.9918181625 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039200621 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.9878981004 Hartrees. + Leave Link 301 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:49:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000356 -0.000009 -0.000119 + Rot= 1.000000 -0.000065 0.000052 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.423766883591 + Leave Link 401 at Thu Aug 8 21:49:14 2024, MaxMem= 939524096 cpu: 16.5 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.348210893509 + DIIS: error= 2.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.348210893509 IErMin= 1 ErrMin= 2.38D-04 + ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 2.20D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.587 Goal= None Shift= 0.000 + RMSDP=2.38D-05 MaxDP=6.44D-04 OVMax= 1.76D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.38D-05 CP: 1.00D+00 + E= -210.348231015149 Delta-E= -0.000020121640 Rises=F Damp=F + DIIS: error= 3.35D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.348231015149 IErMin= 2 ErrMin= 3.35D-05 + ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-07 BMatP= 2.20D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-01 0.104D+01 + Coeff: -0.434D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.64D-06 MaxDP=2.69D-04 DE=-2.01D-05 OVMax= 4.97D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.23D-06 CP: 1.00D+00 1.16D+00 + E= -210.348232132163 Delta-E= -0.000001117014 Rises=F Damp=F + DIIS: error= 2.66D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.348232132163 IErMin= 3 ErrMin= 2.66D-05 + ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 8.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.482D-01 0.471D+00 0.577D+00 + Coeff: -0.482D-01 0.471D+00 0.577D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.33D-04 DE=-1.12D-06 OVMax= 2.44D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.48D-06 CP: 1.00D+00 1.19D+00 8.69D-01 + E= -210.348232539145 Delta-E= -0.000000406983 Rises=F Damp=F + DIIS: error= 8.42D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.348232539145 IErMin= 4 ErrMin= 8.42D-06 + ErrMax= 8.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-08 BMatP= 5.30D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D-02-0.619D-01 0.142D+00 0.923D+00 + Coeff: -0.309D-02-0.619D-01 0.142D+00 0.923D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.50D-07 MaxDP=2.88D-05 DE=-4.07D-07 OVMax= 1.23D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.21D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.17D+00 + E= -210.348232594009 Delta-E= -0.000000054864 Rises=F Damp=F + DIIS: error= 3.39D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.348232594009 IErMin= 5 ErrMin= 3.39D-06 + ErrMax= 3.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.40D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.382D-02-0.681D-01-0.130D-01 0.274D+00 0.803D+00 + Coeff: 0.382D-02-0.681D-01-0.130D-01 0.274D+00 0.803D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.14D-07 MaxDP=1.13D-05 DE=-5.49D-08 OVMax= 5.14D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.21D+00 1.06D+00 1.29D+00 1.13D+00 + E= -210.348232600399 Delta-E= -0.000000006389 Rises=F Damp=F + DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.348232600399 IErMin= 6 ErrMin= 1.37D-06 + ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-10 BMatP= 3.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.168D-01-0.170D-01-0.199D-02 0.241D+00 0.794D+00 + Coeff: 0.156D-02-0.168D-01-0.170D-01-0.199D-02 0.241D+00 0.794D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.44D-06 DE=-6.39D-09 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.19D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.28D+00 + CP: 1.14D+00 + E= -210.348232601274 Delta-E= -0.000000000876 Rises=F Damp=F + DIIS: error= 5.08D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.348232601274 IErMin= 7 ErrMin= 5.08D-07 + ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.28D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.838D-04 0.581D-02-0.340D-02-0.502D-01-0.582D-01 0.339D+00 + Coeff-Com: 0.767D+00 + Coeff: -0.838D-04 0.581D-02-0.340D-02-0.502D-01-0.582D-01 0.339D+00 + Coeff: 0.767D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.09D-08 MaxDP=2.05D-06 DE=-8.76D-10 OVMax= 9.55D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.35D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.34D+00 + CP: 1.33D+00 1.10D+00 + E= -210.348232601501 Delta-E= -0.000000000227 Rises=F Damp=F + DIIS: error= 2.00D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.348232601501 IErMin= 8 ErrMin= 2.00D-07 + ErrMax= 2.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.18D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-03 0.574D-02 0.214D-02-0.196D-01-0.735D-01-0.220D-01 + Coeff-Com: 0.300D+00 0.808D+00 + Coeff: -0.338D-03 0.574D-02 0.214D-02-0.196D-01-0.735D-01-0.220D-01 + Coeff: 0.300D+00 0.808D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.84D-08 MaxDP=1.21D-06 DE=-2.27D-10 OVMax= 5.71D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.40D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.36D+00 + CP: 1.39D+00 1.33D+00 1.25D+00 + E= -210.348232601552 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 7.97D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.348232601552 IErMin= 9 ErrMin= 7.97D-08 + ErrMax= 7.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.88D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.857D-05-0.827D-03 0.617D-03 0.837D-02 0.435D-02-0.579D-01 + Coeff-Com: -0.103D+00 0.523D-01 0.110D+01 + Coeff: 0.857D-05-0.827D-03 0.617D-03 0.837D-02 0.435D-02-0.579D-01 + Coeff: -0.103D+00 0.523D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=5.15D-07 DE=-5.07D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.02D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.33D+00 1.37D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.37D+00 + E= -210.348232601555 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.78D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.348232601555 IErMin=10 ErrMin= 1.78D-08 + ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.54D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.379D-04-0.810D-03-0.148D-03 0.390D-02 0.841D-02-0.818D-02 + Coeff-Com: -0.501D-01-0.711D-01 0.203D+00 0.915D+00 + Coeff: 0.379D-04-0.810D-03-0.148D-03 0.390D-02 0.841D-02-0.818D-02 + Coeff: -0.501D-01-0.711D-01 0.203D+00 0.915D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.56D-09 MaxDP=1.37D-07 DE=-3.30D-12 OVMax= 6.35D-07 + + SCF Done: E(RwB97XD) = -210.348232602 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0034 + KE= 2.096458701838D+02 PE=-7.460360219090D+02 EE= 1.990540210232D+02 + Leave Link 502 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 482.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19360620D+02 + + Leave Link 801 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:50:04 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:50:59 2024, MaxMem= 939524096 cpu: 548.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.71D-02 9.11D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.44D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.81D-04 6.24D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.07D-05 6.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.27D-08 5.57D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.85D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.07D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.90D-14 1.97D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-16 2.82D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 2035.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 21:54:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 1383.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.37151958D-01 1.14969333D-02-4.55554605D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013992858 0.000793766 0.000824950 + 2 1 0.001399277 0.000154109 0.000108729 + 3 1 0.000347343 -0.000178819 0.000051142 + 4 7 0.018878096 0.001011612 -0.000665601 + 5 1 0.000765354 -0.000131201 -0.000135003 + 6 1 -0.001589369 0.000022828 0.000998574 + 7 6 -0.016336616 -0.000418675 0.000575572 + 8 1 -0.000675035 0.000031478 -0.000300681 + 9 1 -0.002436976 -0.000613211 -0.000697177 + 10 8 -0.013561444 -0.001359620 0.000287080 + 11 1 -0.000783488 0.000687735 -0.001047587 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018878096 RMS 0.005570542 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.181979D+00 + 2 -0.124684D+00 0.893906D+00 + 3 -0.320877D-01 -0.210025D-01 0.637241D+00 + 4 -0.433401D-01 0.554262D-02 -0.235051D-02 0.295779D-01 + 5 0.476795D-02 -0.109286D+00 0.100874D+00 -0.928407D-02 0.132634D+00 + 6 -0.261278D-02 0.106839D+00 -0.271466D+00 0.476266D-02 -0.122938D+00 + 7 -0.551535D-01 0.205073D-01 0.339476D-01 0.756370D-02 0.382824D-03 + 8 0.194289D-01 -0.114061D+00 -0.958813D-01 -0.137528D-02 0.876389D-02 + 9 0.333857D-01 -0.100292D+00 -0.251857D+00 0.436838D-02 -0.131667D-01 + 10 -0.659822D-01 0.873532D-01 0.919737D-02 -0.707251D-02 0.144114D-02 + 11 0.988637D-01 -0.639542D+00 -0.311433D-01 0.138460D-02 -0.273015D-01 + 12 0.663161D-03 0.296061D-01 -0.114976D+00 -0.481994D-02 0.333373D-01 + 13 0.303982D-02 0.595630D-02 -0.592347D-02 0.170525D-01 0.352586D-02 + 14 0.183405D-02 -0.297656D-01 0.480722D-01 0.352277D-02 -0.488610D-02 + 15 0.270435D-02 -0.137302D-01 -0.512377D-02 0.151915D-03 0.193896D-02 + 16 0.877683D-03 0.141175D-01 -0.423590D-03 -0.523497D-03 -0.488561D-03 + 17 0.245109D-02 0.615664D-03 -0.996682D-03 -0.628785D-03 -0.182660D-03 + 18 0.145165D-04 0.111717D-03 0.137934D-03 -0.139949D-03 0.187653D-03 + 19 -0.643609D-02 -0.374865D-02 0.669038D-03 -0.136543D-03 0.610953D-04 + 20 -0.570557D-02 -0.127608D-01 -0.704284D-03 0.231467D-02 0.395604D-04 + 21 -0.100165D-02 -0.426642D-02 0.747677D-03 0.481011D-04 0.147849D-03 + 22 0.782826D-03 0.146602D-02 -0.709279D-04 -0.523811D-03 -0.120056D-03 + 23 -0.776006D-04 0.229013D-03 0.293726D-03 -0.152180D-03 0.671740D-05 + 24 0.631297D-05 -0.167627D-03 -0.357468D-04 0.667740D-04 -0.893442D-04 + 25 0.706563D-03 0.144561D-02 0.455353D-03 -0.255273D-03 0.340737D-04 + 26 -0.199886D-03 0.250340D-03 -0.303532D-03 -0.650828D-04 0.106471D-04 + 27 0.222178D-03 0.120796D-02 0.869139D-04 -0.145829D-03 -0.248143D-04 + 28 -0.195607D-01 -0.191074D-01 -0.218891D-02 0.195696D-02 0.135796D-03 + 29 0.104718D-01 0.660979D-02 0.810430D-03 -0.215971D-02 0.696005D-04 + 30 0.178184D-02 0.180675D-02 -0.290357D-02 -0.604790D-03 -0.418981D-03 + 31 0.308667D-02 0.111519D-01 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0.921235D-02 -0.242711D-01 -0.989674D-01 0.345245D-01 + 23 -0.438365D-02 0.759792D-02 -0.131738D-01 0.306898D-01 -0.695716D-01 + 24 -0.575716D-04 0.116441D-02 -0.373524D-02 -0.915452D-01 0.684921D-01 + 25 -0.161290D-01 0.198722D-02 0.236274D-01 -0.145979D+00 0.189541D-01 + 26 -0.813674D-02 0.348336D-02 0.128967D-01 0.118258D-01 -0.453443D-01 + 27 -0.460591D-02 0.120529D-02 0.562275D-02 0.125729D+00 -0.204461D-01 + 28 0.144978D-01 -0.235722D-01 -0.802620D-03 -0.100771D+00 0.451356D-01 + 29 -0.260302D-02 -0.336015D-01 -0.279948D-02 0.509857D-02 -0.244798D+00 + 30 0.104643D-02 -0.770332D-02 -0.121829D-02 -0.245844D-03 -0.171968D-01 + 31 -0.863831D-02 -0.443282D-02 -0.871851D-03 -0.211076D-02 0.161076D-01 + 32 0.216262D-02 0.258374D-02 -0.136512D-03 0.424008D-01 -0.150512D-01 + 33 0.436318D-03 0.183133D-03 0.184358D-02 0.478987D-02 -0.839941D-03 + 21 22 23 24 25 + 21 0.567098D+00 + 22 -0.907746D-01 0.996965D-01 + 23 0.644179D-01 -0.450596D-01 0.941313D-01 + 24 -0.235867D+00 0.101068D+00 -0.772895D-01 0.246992D+00 + 25 0.125066D+00 0.968958D-02 -0.200242D-02 -0.123903D-01 0.154881D+00 + 26 -0.154023D-01 -0.680262D-02 0.273030D-02 0.630058D-02 -0.264776D-01 + 27 -0.211367D+00 0.177872D-01 -0.838675D-03 -0.208288D-01 -0.139185D+00 + 28 0.398622D-02 -0.720352D-04 0.226209D-01 0.210270D-02 -0.167705D-02 + 29 -0.162272D-01 0.653185D-02 -0.314344D-01 0.210166D-02 0.567193D-02 + 30 -0.577121D-01 -0.245427D-02 0.231569D-01 0.137676D-01 0.206026D-02 + 31 0.440296D-02 -0.145371D-02 -0.149554D-02 0.155851D-02 -0.155012D-02 + 32 -0.310057D-02 0.133707D-02 -0.375035D-02 -0.744955D-03 0.118350D-02 + 33 -0.630136D-02 -0.119660D-02 0.340514D-02 -0.516699D-03 0.158082D-02 + 26 27 28 29 30 + 26 0.655103D-01 + 27 0.277929D-01 0.222082D+00 + 28 0.306619D-01 0.232130D-02 0.623575D+00 + 29 -0.222230D-01 -0.859840D-02 -0.124201D+00 0.385681D+00 + 30 -0.263885D-01 0.579657D-02 -0.296994D-01 0.369743D-01 0.281907D-01 + 31 -0.879883D-03 -0.296558D-02 -0.510584D+00 0.988038D-01 0.276611D-01 + 32 -0.459708D-02 0.573982D-03 0.595075D-01 -0.507119D-01 -0.790586D-02 + 33 -0.466965D-02 -0.123427D-02 0.239694D-01 -0.947743D-02 0.979922D-02 + 31 32 33 + 31 0.527670D+00 + 32 -0.100981D+00 0.694588D-01 + 33 -0.271427D-01 0.109913D-01 -0.473679D-02 + Leave Link 716 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 32 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005134 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000022 at pt 19 + Maximum DWI gradient std dev = 0.000378888 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.348233 + Old End Point Energy = -210.348233 + Corrected End Point Energy = -210.348233 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000035 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 32 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.493860 -0.468395 0.042633 + 2 1 1.519128 -1.017394 0.982449 + 3 1 1.661639 -1.040584 -0.873588 + 4 7 1.296097 0.779679 0.072109 + 5 1 1.300403 1.178212 -0.866023 + 6 1 -0.504662 1.129811 0.252818 + 7 6 -1.408438 0.564093 0.045720 + 8 1 -1.876161 0.964230 -0.857272 + 9 1 -2.072311 0.732273 0.895056 + 10 8 -1.184791 -0.814112 -0.091144 + 11 1 -0.250077 -0.998603 -0.140829 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.45448 + # OF POINTS ALONG THE PATH = 32 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 33 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.498832 -0.468115 0.042927 + 2 1 0 1.525105 -1.016730 0.982916 + 3 1 0 1.663252 -1.041329 -0.873363 + 4 7 0 1.301827 0.779984 0.071902 + 5 1 0 1.303672 1.177677 -0.866597 + 6 1 0 -0.511349 1.129852 0.257110 + 7 6 0 -1.414238 0.563926 0.045919 + 8 1 0 -1.878920 0.964429 -0.858568 + 9 1 0 -2.082627 0.729710 0.892104 + 10 8 0 -1.188418 -0.814465 -0.091052 + 11 1 0 -0.253374 -0.995640 -0.145445 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088691 0.000000 + 3 H 1.093250 1.861575 0.000000 + 4 N 1.263884 2.026816 2.083587 0.000000 + 5 H 1.890491 2.878394 2.247962 1.019286 0.000000 + 6 H 2.576859 3.046597 3.274276 1.855887 2.135253 + 7 C 3.090484 3.466435 3.590664 2.724768 2.931963 + 8 H 3.778106 4.347808 4.070659 3.319178 3.189738 + 9 H 3.870754 4.009243 4.503894 3.482784 3.841968 + 10 O 2.712788 2.925325 2.965720 2.961442 3.283384 + 11 H 1.839563 2.106331 2.050709 2.370386 2.769072 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086315 0.000000 + 8 H 1.772667 1.092899 0.000000 + 9 H 1.741334 1.090989 1.778044 0.000000 + 10 O 2.088062 1.403466 2.056778 2.037322 0.000000 + 11 H 2.178604 1.953579 2.644393 2.720203 0.953986 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7573536 4.3114172 3.4777852 + Leave Link 202 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.8123023429 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039247486 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.8083775944 Hartrees. + Leave Link 301 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 21:56:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000336 -0.000001 -0.000126 + Rot= 1.000000 -0.000071 0.000054 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.424756834041 + Leave Link 401 at Thu Aug 8 21:56:48 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.348936909043 + DIIS: error= 2.50D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.348936909043 IErMin= 1 ErrMin= 2.50D-04 + ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-05 BMatP= 2.22D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.50D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.586 Goal= None Shift= 0.000 + RMSDP=2.41D-05 MaxDP=6.70D-04 OVMax= 1.73D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.41D-05 CP: 1.00D+00 + E= -210.348957161573 Delta-E= -0.000020252530 Rises=F Damp=F + DIIS: error= 3.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.348957161573 IErMin= 2 ErrMin= 3.28D-05 + ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-07 BMatP= 2.22D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.447D-01 0.104D+01 + Coeff: -0.447D-01 0.104D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.66D-06 MaxDP=2.71D-04 DE=-2.03D-05 OVMax= 4.95D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.22D-06 CP: 1.00D+00 1.16D+00 + E= -210.348958260219 Delta-E= -0.000001098646 Rises=F Damp=F + DIIS: error= 2.67D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.348958260219 IErMin= 3 ErrMin= 2.67D-05 + ErrMax= 2.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 8.32D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.487D-01 0.473D+00 0.576D+00 + Coeff: -0.487D-01 0.473D+00 0.576D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.34D-04 DE=-1.10D-06 OVMax= 2.39D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.19D+00 8.67D-01 + E= -210.348958667289 Delta-E= -0.000000407071 Rises=F Damp=F + DIIS: error= 8.32D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.348958667289 IErMin= 4 ErrMin= 8.32D-06 + ErrMax= 8.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 5.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.288D-02-0.613D-01 0.139D+00 0.925D+00 + Coeff: -0.288D-02-0.613D-01 0.139D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.44D-07 MaxDP=2.77D-05 DE=-4.07D-07 OVMax= 1.21D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.17D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.17D+00 + E= -210.348958720388 Delta-E= -0.000000053098 Rises=F Damp=F + DIIS: error= 3.30D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.348958720388 IErMin= 5 ErrMin= 3.30D-06 + ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 3.32D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.383D-02-0.672D-01-0.125D-01 0.275D+00 0.801D+00 + Coeff: 0.383D-02-0.672D-01-0.125D-01 0.275D+00 0.801D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.10D-07 MaxDP=1.13D-05 DE=-5.31D-08 OVMax= 4.89D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.83D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.29D+00 1.14D+00 + E= -210.348958726549 Delta-E= -0.000000006162 Rises=F Damp=F + DIIS: error= 1.35D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.348958726549 IErMin= 6 ErrMin= 1.35D-06 + ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 3.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.151D-02-0.159D-01-0.167D-01-0.517D-02 0.232D+00 0.804D+00 + Coeff: 0.151D-02-0.159D-01-0.167D-01-0.517D-02 0.232D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=3.81D-06 DE=-6.16D-09 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.07D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.29D+00 + CP: 1.15D+00 + E= -210.348958727409 Delta-E= -0.000000000859 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.348958727409 IErMin= 7 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 4.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.950D-04 0.582D-02-0.342D-02-0.507D-01-0.592D-01 0.342D+00 + Coeff-Com: 0.766D+00 + Coeff: -0.950D-04 0.582D-02-0.342D-02-0.507D-01-0.592D-01 0.342D+00 + Coeff: 0.766D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.01D-08 MaxDP=2.01D-06 DE=-8.59D-10 OVMax= 9.56D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.30D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.35D+00 + CP: 1.33D+00 1.10D+00 + E= -210.348958727625 Delta-E= -0.000000000216 Rises=F Damp=F + DIIS: error= 1.99D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.348958727625 IErMin= 8 ErrMin= 1.99D-07 + ErrMax= 1.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-11 BMatP= 1.13D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.338D-03 0.568D-02 0.210D-02-0.196D-01-0.732D-01-0.217D-01 + Coeff-Com: 0.306D+00 0.801D+00 + Coeff: -0.338D-03 0.568D-02 0.210D-02-0.196D-01-0.732D-01-0.217D-01 + Coeff: 0.306D+00 0.801D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.79D-08 MaxDP=1.18D-06 DE=-2.16D-10 OVMax= 5.66D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.38D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.37D+00 + CP: 1.40D+00 1.33D+00 1.24D+00 + E= -210.348958727670 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.94D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.348958727670 IErMin= 9 ErrMin= 7.94D-08 + ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 1.89D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.912D-05-0.821D-03 0.637D-03 0.848D-02 0.442D-02-0.595D-01 + Coeff-Com: -0.104D+00 0.538D-01 0.110D+01 + Coeff: 0.912D-05-0.821D-03 0.637D-03 0.848D-02 0.442D-02-0.595D-01 + Coeff: -0.104D+00 0.538D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.27D-08 MaxDP=5.11D-07 DE=-4.53D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.96D-09 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.37D+00 + E= -210.348958727674 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.71D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.348958727674 IErMin=10 ErrMin= 1.71D-08 + ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-13 BMatP= 1.51D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.374D-04-0.787D-03-0.138D-03 0.385D-02 0.824D-02-0.836D-02 + Coeff-Com: -0.498D-01-0.687D-01 0.200D+00 0.915D+00 + Coeff: 0.374D-04-0.787D-03-0.138D-03 0.385D-02 0.824D-02-0.836D-02 + Coeff: -0.498D-01-0.687D-01 0.200D+00 0.915D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=1.34D-07 DE=-3.92D-12 OVMax= 6.16D-07 + + SCF Done: E(RwB97XD) = -210.348958728 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096411717213D+02 PE=-7.456741955516D+02 EE= 1.988756875082D+02 + Leave Link 502 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 474.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19423165D+02 + + Leave Link 801 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 21:57:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 21:58:30 2024, MaxMem= 939524096 cpu: 521.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.70D-02 9.36D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.53D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.87D-04 6.31D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.08D-05 6.74D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.31D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.05D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.92D-14 2.03D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.87D-16 2.79D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.89D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 1957.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:01:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 1353.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.36214203D-01 1.05989037D-02-4.58090418D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013542985 0.000752010 0.000800612 + 2 1 0.001379420 0.000155178 0.000107908 + 3 1 0.000399485 -0.000164320 0.000058173 + 4 7 0.018151360 0.000970268 -0.000672248 + 5 1 0.000754489 -0.000118629 -0.000126997 + 6 1 -0.001537746 -0.000005222 0.000995500 + 7 6 -0.015779822 -0.000502384 0.000534286 + 8 1 -0.000606730 0.000058193 -0.000297066 + 9 1 -0.002350066 -0.000581601 -0.000686465 + 10 8 -0.013181350 -0.001254668 0.000381978 + 11 1 -0.000772026 0.000691175 -0.001095682 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.018151360 RMS 0.005381345 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.181277D+00 + 2 -0.123979D+00 0.894828D+00 + 3 -0.307723D-01 -0.210863D-01 0.637486D+00 + 4 -0.434656D-01 0.553950D-02 -0.260650D-02 0.295207D-01 + 5 0.484406D-02 -0.109253D+00 0.100842D+00 -0.939670D-02 0.132575D+00 + 6 -0.293280D-02 0.106789D+00 -0.271603D+00 0.505129D-02 -0.122888D+00 + 7 -0.550683D-01 0.201486D-01 0.331945D-01 0.762066D-02 0.369245D-03 + 8 0.190802D-01 -0.114222D+00 -0.960232D-01 -0.131856D-02 0.876707D-02 + 9 0.326381D-01 -0.100403D+00 -0.251751D+00 0.428225D-02 -0.132016D-01 + 10 -0.658050D-01 0.874300D-01 0.895848D-02 -0.716213D-02 0.147606D-02 + 11 0.983941D-01 -0.640476D+00 -0.309273D-01 0.144298D-02 -0.272700D-01 + 12 0.480525D-03 0.297748D-01 -0.115015D+00 -0.482103D-02 0.333575D-01 + 13 0.301755D-02 0.590557D-02 -0.595486D-02 0.171030D-01 0.350719D-02 + 14 0.194159D-02 -0.297652D-01 0.481029D-01 0.352533D-02 -0.488610D-02 + 15 0.267949D-02 -0.137409D-01 -0.516289D-02 0.133482D-03 0.193803D-02 + 16 0.865190D-03 0.135718D-01 -0.402980D-03 -0.481347D-03 -0.469668D-03 + 17 0.240261D-02 0.581822D-03 -0.968992D-03 -0.608905D-03 -0.177179D-03 + 18 0.618964D-05 0.104231D-03 0.143464D-03 -0.134498D-03 0.186547D-03 + 19 -0.627957D-02 -0.358235D-02 0.688059D-03 -0.131241D-03 0.642806D-04 + 20 -0.554425D-02 -0.122583D-01 -0.698217D-03 0.223819D-02 0.310698D-04 + 21 -0.983733D-03 -0.415423D-02 0.699096D-03 0.551147D-04 0.142745D-03 + 22 0.757144D-03 0.140262D-02 -0.646054D-04 -0.504318D-03 -0.116818D-03 + 23 -0.752835D-04 0.210845D-03 0.286779D-03 -0.149161D-03 0.595119D-05 + 24 0.728170D-05 -0.152865D-03 -0.349519D-04 0.620234D-04 -0.886493D-04 + 25 0.685882D-03 0.136950D-02 0.448347D-03 -0.247076D-03 0.347320D-04 + 26 -0.193140D-03 0.226810D-03 -0.298772D-03 -0.650910D-04 0.114990D-04 + 27 0.222438D-03 0.117948D-02 0.905925D-04 -0.143421D-03 -0.238015D-04 + 28 -0.190555D-01 -0.185710D-01 -0.216264D-02 0.189554D-02 0.124309D-03 + 29 0.100824D-01 0.625319D-02 0.764107D-03 -0.208464D-02 0.713843D-04 + 30 0.180550D-02 0.177043D-02 -0.285295D-02 -0.575256D-03 -0.404439D-03 + 31 0.307098D-02 0.107649D-01 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-0.613320D-03 -0.688938D-03 0.428796D-03 -0.951328D-04 -0.450292D-03 + 26 0.249539D-03 -0.118927D-03 0.385581D-03 -0.101088D-03 -0.234422D-03 + 27 -0.767770D-03 -0.807978D-04 -0.244605D-03 -0.973632D-04 -0.743323D-04 + 28 0.790744D-02 0.305336D-03 -0.470810D-03 0.519297D-03 -0.139282D-03 + 29 -0.863024D-02 -0.174886D-02 0.604282D-03 -0.944577D-03 -0.100342D-02 + 30 -0.227856D-02 0.233107D-02 -0.390053D-03 -0.567253D-03 -0.212245D-03 + 31 -0.164026D-01 -0.118022D-02 0.575466D-03 -0.581332D-03 -0.363919D-03 + 32 -0.127666D-02 0.130433D-03 -0.143199D-03 -0.542044D-03 0.324816D-03 + 33 0.545730D-03 -0.252661D-02 -0.234346D-03 0.563824D-03 -0.800473D-04 + 16 17 18 19 20 + 16 0.262017D+00 + 17 0.119339D+00 0.134523D+00 + 18 0.432812D-01 0.286406D-01 0.582548D-01 + 19 -0.235745D+00 -0.104413D+00 -0.446273D-01 0.608021D+00 + 20 -0.111908D+00 -0.113940D+00 -0.252423D-01 0.100985D-01 0.491796D+00 + 21 -0.430325D-01 -0.229014D-01 -0.594919D-01 0.356803D-02 -0.593545D-02 + 22 -0.865082D-02 0.920413D-02 -0.242876D-01 -0.984099D-01 0.341714D-01 + 23 -0.436035D-02 0.761244D-02 -0.131999D-01 0.304488D-01 -0.696829D-01 + 24 -0.969194D-04 0.121376D-02 -0.383923D-02 -0.909613D-01 0.685956D-01 + 25 -0.161180D-01 0.197359D-02 0.234740D-01 -0.147480D+00 0.187117D-01 + 26 -0.818140D-02 0.346042D-02 0.128869D-01 0.115647D-01 -0.453036D-01 + 27 -0.472461D-02 0.122226D-02 0.576541D-02 0.126202D+00 -0.200756D-01 + 28 0.144242D-01 -0.235233D-01 -0.749791D-03 -0.100734D+00 0.454838D-01 + 29 -0.214114D-02 -0.336443D-01 -0.285364D-02 0.504296D-02 -0.244419D+00 + 30 0.111643D-02 -0.787022D-02 -0.117091D-02 -0.884984D-04 -0.171613D-01 + 31 -0.818717D-02 -0.449583D-02 -0.907273D-03 -0.214125D-02 0.154669D-01 + 32 0.208908D-02 0.255680D-02 -0.136456D-03 0.424929D-01 -0.149514D-01 + 33 0.475564D-03 0.218689D-03 0.182207D-02 0.478892D-02 -0.842939D-03 + 21 22 23 24 25 + 21 0.567183D+00 + 22 -0.902122D-01 0.990286D-01 + 23 0.645555D-01 -0.447574D-01 0.941857D-01 + 24 -0.236295D+00 0.100434D+00 -0.774620D-01 0.247514D+00 + 25 0.125490D+00 0.968996D-02 -0.196638D-02 -0.122612D-01 0.156476D+00 + 26 -0.149904D-01 -0.683469D-02 0.272307D-02 0.629749D-02 -0.263149D-01 + 27 -0.210349D+00 0.179155D-01 -0.802779D-03 -0.208346D-01 -0.139639D+00 + 28 0.424913D-02 -0.961072D-04 0.224564D-01 0.207618D-02 -0.181049D-02 + 29 -0.160383D-01 0.665230D-02 -0.314336D-01 0.209758D-02 0.575052D-02 + 30 -0.577477D-01 -0.250222D-02 0.232215D-01 0.137842D-01 0.209291D-02 + 31 0.432591D-02 -0.138697D-02 -0.145423D-02 0.153053D-02 -0.145217D-02 + 32 -0.337787D-02 0.132671D-02 -0.369688D-02 -0.721726D-03 0.118661D-02 + 33 -0.626325D-02 -0.120155D-02 0.336900D-02 -0.508083D-03 0.158007D-02 + 26 27 28 29 30 + 26 0.653517D-01 + 27 0.272739D-01 0.220986D+00 + 28 0.308253D-01 0.231731D-02 0.624232D+00 + 29 -0.220140D-01 -0.849667D-02 -0.123163D+00 0.384553D+00 + 30 -0.262884D-01 0.572605D-02 -0.326826D-01 0.370708D-01 0.287415D-01 + 31 -0.849990D-03 -0.295202D-02 -0.511697D+00 0.976711D-01 0.304239D-01 + 32 -0.465167D-02 0.571457D-03 0.577529D-01 -0.502127D-01 -0.802396D-02 + 33 -0.466237D-02 -0.122070D-02 0.266615D-01 -0.986100D-02 0.932048D-02 + 31 32 33 + 31 0.527898D+00 + 32 -0.994735D-01 0.688667D-01 + 33 -0.297764D-01 0.113572D-01 -0.424704D-02 + Leave Link 716 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 33 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005509 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 34 + Maximum DWI gradient std dev = 0.000421441 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.348959 + Old End Point Energy = -210.348959 + Corrected End Point Energy = -210.348959 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000036 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 33 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.498832 -0.468115 0.042927 + 2 1 1.525106 -1.016729 0.982916 + 3 1 1.663252 -1.041326 -0.873361 + 4 7 1.301827 0.779985 0.071902 + 5 1 1.303671 1.177679 -0.866594 + 6 1 -0.511360 1.129852 0.257110 + 7 6 -1.414238 0.563925 0.045919 + 8 1 -1.878919 0.964427 -0.858565 + 9 1 -2.082621 0.729708 0.892099 + 10 8 -1.188416 -0.814465 -0.091053 + 11 1 -0.253382 -0.995640 -0.145441 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.53160 + # OF POINTS ALONG THE PATH = 33 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 34 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.503805 -0.467841 0.043223 + 2 1 0 1.531172 -1.016042 0.983393 + 3 1 0 1.665124 -1.042035 -0.873099 + 4 7 0 1.307517 0.780287 0.071687 + 5 1 0 1.306996 1.177177 -0.867152 + 6 1 0 -0.518050 1.129792 0.261528 + 7 6 0 -1.420023 0.563727 0.046110 + 8 1 0 -1.881482 0.964738 -0.859888 + 9 1 0 -2.092907 0.727187 0.889092 + 10 8 0 -1.192058 -0.814803 -0.090932 + 11 1 0 -0.256729 -0.992588 -0.150429 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088667 0.000000 + 3 H 1.093329 1.861500 0.000000 + 4 N 1.263789 2.026827 2.083593 0.000000 + 5 H 1.890397 2.878365 2.247931 1.019285 0.000000 + 6 H 2.586114 3.053687 3.281838 1.868392 2.146382 + 7 C 3.100469 3.476164 3.597436 2.736243 2.940578 + 8 H 3.785243 4.355156 4.075013 3.327397 3.195555 + 9 H 3.883288 4.022647 4.512013 3.497694 3.853080 + 10 O 2.721407 2.934391 2.971011 2.969618 3.288734 + 11 H 1.847252 2.117236 2.053830 2.374718 2.768900 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086457 0.000000 + 8 H 1.773066 1.092972 0.000000 + 9 H 1.742442 1.090922 1.777656 0.000000 + 10 O 2.088052 1.403956 2.057515 2.037083 0.000000 + 11 H 2.177726 1.952945 2.640887 2.722091 0.953932 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7578828 4.2813910 3.4583405 + Leave Link 202 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.6346613067 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039293710 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.6307319357 Hartrees. + Leave Link 301 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:04:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000320 0.000005 -0.000133 + Rot= 1.000000 -0.000078 0.000056 -0.000062 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.425715239164 + Leave Link 401 at Thu Aug 8 22:04:07 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.349639579678 + DIIS: error= 2.62D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.349639579678 IErMin= 1 ErrMin= 2.62D-04 + ErrMax= 2.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-05 BMatP= 2.26D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.585 Goal= None Shift= 0.000 + RMSDP=2.44D-05 MaxDP=6.99D-04 OVMax= 1.71D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.44D-05 CP: 1.00D+00 + E= -210.349660143528 Delta-E= -0.000020563850 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.349660143528 IErMin= 2 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-07 BMatP= 2.26D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-01 0.105D+01 + Coeff: -0.463D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.70D-06 MaxDP=2.69D-04 DE=-2.06D-05 OVMax= 4.93D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.23D-06 CP: 1.00D+00 1.16D+00 + E= -210.349661232164 Delta-E= -0.000001088636 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.349661232164 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-07 BMatP= 8.40D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.491D-01 0.475D+00 0.574D+00 + Coeff: -0.491D-01 0.475D+00 0.574D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.73D-06 MaxDP=1.34D-04 DE=-1.09D-06 OVMax= 2.34D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.19D+00 8.65D-01 + E= -210.349661640981 Delta-E= -0.000000408818 Rises=F Damp=F + DIIS: error= 8.31D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.349661640981 IErMin= 4 ErrMin= 8.31D-06 + ErrMax= 8.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.41D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.271D-02-0.605D-01 0.138D+00 0.925D+00 + Coeff: -0.271D-02-0.605D-01 0.138D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.40D-07 MaxDP=2.72D-05 DE=-4.09D-07 OVMax= 1.18D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.15D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.17D+00 + E= -210.349661692719 Delta-E= -0.000000051737 Rises=F Damp=F + DIIS: error= 3.25D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.349661692719 IErMin= 5 ErrMin= 3.25D-06 + ErrMax= 3.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.381D-02-0.662D-01-0.113D-01 0.275D+00 0.798D+00 + Coeff: 0.381D-02-0.662D-01-0.113D-01 0.275D+00 0.798D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.07D-07 MaxDP=1.13D-05 DE=-5.17D-08 OVMax= 4.66D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.82D-07 CP: 1.00D+00 1.21D+00 1.05D+00 1.28D+00 1.14D+00 + E= -210.349661698673 Delta-E= -0.000000005954 Rises=F Damp=F + DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.349661698673 IErMin= 6 ErrMin= 1.33D-06 + ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 3.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.149D-02-0.157D-01-0.165D-01-0.585D-02 0.231D+00 0.805D+00 + Coeff: 0.149D-02-0.157D-01-0.165D-01-0.585D-02 0.231D+00 0.805D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.20D-06 DE=-5.95D-09 OVMax= 1.56D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.98D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.31D+00 1.29D+00 + CP: 1.15D+00 + E= -210.349661699509 Delta-E= -0.000000000837 Rises=F Damp=F + DIIS: error= 5.07D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.349661699509 IErMin= 7 ErrMin= 5.07D-07 + ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 3.97D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.925D-04 0.562D-02-0.356D-02-0.506D-01-0.575D-01 0.341D+00 + Coeff-Com: 0.765D+00 + Coeff: -0.925D-04 0.562D-02-0.356D-02-0.506D-01-0.575D-01 0.341D+00 + Coeff: 0.765D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.94D-08 MaxDP=1.96D-06 DE=-8.37D-10 OVMax= 9.47D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.24D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.32D+00 1.35D+00 + CP: 1.33D+00 1.09D+00 + E= -210.349661699717 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 1.98D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.349661699717 IErMin= 8 ErrMin= 1.98D-07 + ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.10D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.335D-03 0.557D-02 0.201D-02-0.194D-01-0.724D-01-0.222D-01 + Coeff-Com: 0.307D+00 0.800D+00 + Coeff: -0.335D-03 0.557D-02 0.201D-02-0.194D-01-0.724D-01-0.222D-01 + Coeff: 0.307D+00 0.800D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=1.15D-06 DE=-2.08D-10 OVMax= 5.60D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.36D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.40D+00 1.32D+00 1.24D+00 + E= -210.349661699761 Delta-E= -0.000000000044 Rises=F Damp=F + DIIS: error= 7.93D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.349661699761 IErMin= 9 ErrMin= 7.93D-08 + ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-12 BMatP= 1.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.858D-05-0.792D-03 0.664D-03 0.846D-02 0.424D-02-0.597D-01 + Coeff-Com: -0.104D+00 0.525D-01 0.110D+01 + Coeff: 0.858D-05-0.792D-03 0.664D-03 0.846D-02 0.424D-02-0.597D-01 + Coeff: -0.104D+00 0.525D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.25D-08 MaxDP=5.07D-07 DE=-4.35D-11 OVMax= 2.64D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.88D-09 CP: 1.00D+00 1.21D+00 1.06D+00 1.33D+00 1.38D+00 + CP: 1.41D+00 1.41D+00 1.50D+00 1.38D+00 + E= -210.349661699766 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.64D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.349661699766 IErMin=10 ErrMin= 1.64D-08 + ErrMax= 1.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-13 BMatP= 1.47D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.367D-04-0.761D-03-0.125D-03 0.376D-02 0.805D-02-0.808D-02 + Coeff-Com: -0.492D-01-0.684D-01 0.196D+00 0.919D+00 + Coeff: 0.367D-04-0.761D-03-0.125D-03 0.376D-02 0.805D-02-0.808D-02 + Coeff: -0.492D-01-0.684D-01 0.196D+00 0.919D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=1.41D-07 DE=-5.23D-12 OVMax= 6.08D-07 + + SCF Done: E(RwB97XD) = -210.349661700 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096366510206D+02 PE=-7.453162214231D+02 EE= 1.986991767670D+02 + Leave Link 502 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 458.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19452071D+02 + + Leave Link 801 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:04:56 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:05:48 2024, MaxMem= 939524096 cpu: 514.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.69D-02 9.56D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.60D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.92D-04 6.37D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 6.75D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.35D-08 5.56D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.80D-10 2.86D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.03D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.89D-14 2.09D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 3.15D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:09:12 2024, MaxMem= 939524096 cpu: 2015.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:09:13 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:09:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:11:26 2024, MaxMem= 939524096 cpu: 1330.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.35287421D-01 9.76251326D-03-4.60784656D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.013124224 0.000717252 0.000779406 + 2 1 0.001351213 0.000154395 0.000106269 + 3 1 0.000441493 -0.000151811 0.000063812 + 4 7 0.017446013 0.000928434 -0.000675734 + 5 1 0.000742568 -0.000108208 -0.000120047 + 6 1 -0.001480273 -0.000024300 0.000991323 + 7 6 -0.015239012 -0.000558864 0.000497161 + 8 1 -0.000546178 0.000078901 -0.000293245 + 9 1 -0.002271279 -0.000556295 -0.000678542 + 10 8 -0.012803437 -0.001164099 0.000476007 + 11 1 -0.000765332 0.000684593 -0.001146410 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.017446013 RMS 0.005198685 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.180538D+00 + 2 -0.123380D+00 0.895670D+00 + 3 -0.295159D-01 -0.211940D-01 0.637721D+00 + 4 -0.435895D-01 0.555486D-02 -0.287954D-02 0.294686D-01 + 5 0.493286D-02 -0.109213D+00 0.100809D+00 -0.952255D-02 0.132511D+00 + 6 -0.326277D-02 0.106741D+00 -0.271748D+00 0.535424D-02 -0.122836D+00 + 7 -0.549985D-01 0.198254D-01 0.324971D-01 0.767594D-02 0.355136D-03 + 8 0.187589D-01 -0.114370D+00 -0.961521D-01 -0.126436D-02 0.876950D-02 + 9 0.319385D-01 -0.100501D+00 -0.251630D+00 0.420177D-02 -0.132360D-01 + 10 -0.656596D-01 0.875065D-01 0.871698D-02 -0.722594D-02 0.151428D-02 + 11 0.979622D-01 -0.641353D+00 -0.307041D-01 0.149723D-02 -0.272394D-01 + 12 0.292794D-03 0.299485D-01 -0.115052D+00 -0.482419D-02 0.333765D-01 + 13 0.299638D-02 0.585716D-02 -0.598462D-02 0.171508D-01 0.349079D-02 + 14 0.204577D-02 -0.297629D-01 0.481316D-01 0.352739D-02 -0.488555D-02 + 15 0.265500D-02 -0.137521D-01 -0.520081D-02 0.116298D-03 0.193776D-02 + 16 0.826928D-03 0.130425D-01 -0.374190D-03 -0.465865D-03 -0.454435D-03 + 17 0.233048D-02 0.550372D-03 -0.938388D-03 -0.587527D-03 -0.171459D-03 + 18 0.486246D-05 0.981077D-04 0.149449D-03 -0.128928D-03 0.185707D-03 + 19 -0.614190D-02 -0.342343D-02 0.700175D-03 -0.122230D-03 0.679774D-04 + 20 -0.538364D-02 -0.117753D-01 -0.691807D-03 0.216610D-02 0.234263D-04 + 21 -0.971829D-03 -0.404494D-02 0.652628D-03 0.626926D-04 0.138070D-03 + 22 0.731358D-03 0.134198D-02 -0.586998D-04 -0.485711D-03 -0.113787D-03 + 23 -0.732588D-04 0.193613D-03 0.279897D-03 -0.146310D-03 0.518326D-05 + 24 0.848728D-05 -0.138610D-03 -0.342912D-04 0.573253D-04 -0.880051D-04 + 25 0.664880D-03 0.129699D-02 0.441442D-03 -0.239453D-03 0.352608D-04 + 26 -0.186477D-03 0.204463D-03 -0.294061D-03 -0.651885D-04 0.122824D-04 + 27 0.222848D-03 0.115158D-02 0.941678D-04 -0.141030D-03 -0.228298D-04 + 28 -0.185729D-01 -0.180532D-01 -0.214601D-02 0.183430D-02 0.113584D-03 + 29 0.971066D-02 0.590847D-02 0.718879D-03 -0.201286D-02 0.727610D-04 + 30 0.182794D-02 0.173736D-02 -0.280136D-02 -0.546824D-03 -0.390080D-03 + 31 0.320518D-02 0.104312D-01 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-0.776592D-01 0.248033D+00 + 25 0.125894D+00 0.968676D-02 -0.193175D-02 -0.121296D-01 0.158090D+00 + 26 -0.145884D-01 -0.686984D-02 0.271570D-02 0.629528D-02 -0.261533D-01 + 27 -0.209317D+00 0.180455D-01 -0.768314D-03 -0.208343D-01 -0.140072D+00 + 28 0.452100D-02 -0.115726D-03 0.222844D-01 0.204783D-02 -0.194460D-02 + 29 -0.158391D-01 0.676903D-02 -0.314383D-01 0.209580D-02 0.582194D-02 + 30 -0.577943D-01 -0.254837D-02 0.232904D-01 0.138027D-01 0.212307D-02 + 31 0.426779D-02 -0.132124D-02 -0.141429D-02 0.150172D-02 -0.135250D-02 + 32 -0.367645D-02 0.131529D-02 -0.364014D-02 -0.697141D-03 0.118983D-02 + 33 -0.622192D-02 -0.120588D-02 0.333016D-02 -0.499040D-03 0.157921D-02 + 26 27 28 29 30 + 26 0.652035D-01 + 27 0.267674D-01 0.219872D+00 + 28 0.309916D-01 0.231390D-02 0.624788D+00 + 29 -0.218000D-01 -0.839236D-02 -0.122056D+00 0.383516D+00 + 30 -0.261895D-01 0.565392D-02 -0.359150D-01 0.371700D-01 0.293590D-01 + 31 -0.821761D-03 -0.293981D-02 -0.512628D+00 0.965058D-01 0.334352D-01 + 32 -0.470976D-02 0.568452D-03 0.559819D-01 -0.496958D-01 -0.813237D-02 + 33 -0.465368D-02 -0.120578D-02 0.296022D-01 -0.102553D-01 0.878289D-02 + 31 32 33 + 31 0.527687D+00 + 32 -0.979689D-01 0.682661D-01 + 33 -0.327268D-01 0.117352D-01 -0.369691D-02 + Leave Link 716 at Thu Aug 8 22:11:26 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 34 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000005963 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000010 at pt 46 + Maximum DWI gradient std dev = 0.000431876 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.349662 + Old End Point Energy = -210.349662 + Corrected End Point Energy = -210.349662 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000033 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 34 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.503806 -0.467840 0.043223 + 2 1 1.531173 -1.016041 0.983393 + 3 1 1.665124 -1.042032 -0.873097 + 4 7 1.307517 0.780288 0.071687 + 5 1 1.306996 1.177178 -0.867150 + 6 1 -0.518053 1.129791 0.261527 + 7 6 -1.420024 0.563726 0.046110 + 8 1 -1.881482 0.964737 -0.859885 + 9 1 -2.092902 0.727185 0.889087 + 10 8 -1.192056 -0.814803 -0.090933 + 11 1 -0.256740 -0.992588 -0.150426 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.60872 + # OF POINTS ALONG THE PATH = 34 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 35 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.508787 -0.467569 0.043520 + 2 1 0 1.537294 -1.015339 0.983877 + 3 1 0 1.667233 -1.042709 -0.872803 + 4 7 0 1.313164 0.780586 0.071464 + 5 1 0 1.310374 1.176705 -0.867696 + 6 1 0 -0.524712 1.129639 0.266063 + 7 6 0 -1.425790 0.563504 0.046295 + 8 1 0 -1.883865 0.965143 -0.861234 + 9 1 0 -2.103177 0.724687 0.886014 + 10 8 0 -1.195710 -0.815127 -0.090780 + 11 1 0 -0.260158 -0.989487 -0.155818 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088640 0.000000 + 3 H 1.093407 1.861422 0.000000 + 4 N 1.263701 2.026840 2.083605 0.000000 + 5 H 1.890322 2.878345 2.247926 1.019283 0.000000 + 6 H 2.595326 3.060729 3.289489 1.880824 2.157583 + 7 C 3.110444 3.485925 3.604366 2.747659 2.949235 + 8 H 3.792272 4.362462 4.079449 3.335414 3.201244 + 9 H 3.895837 4.036124 4.520300 3.512549 3.864213 + 10 O 2.730043 2.943516 2.976541 2.977764 3.294154 + 11 H 1.855074 2.128475 2.057119 2.379110 2.768705 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086622 0.000000 + 8 H 1.773458 1.093049 0.000000 + 9 H 1.743524 1.090853 1.777299 0.000000 + 10 O 2.087987 1.404404 2.058281 2.036823 0.000000 + 11 H 2.176849 1.952263 2.637161 2.724064 0.953881 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7586667 4.2517025 3.4390815 + Leave Link 202 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.4586584544 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039339311 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.4547245232 Hartrees. + Leave Link 301 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:11:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000307 0.000009 -0.000143 + Rot= 1.000000 -0.000084 0.000058 -0.000061 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.426643968152 + Leave Link 401 at Thu Aug 8 22:11:29 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.350319655527 + DIIS: error= 2.73D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.350319655527 IErMin= 1 ErrMin= 2.73D-04 + ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 2.32D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.584 Goal= None Shift= 0.000 + RMSDP=2.49D-05 MaxDP=7.31D-04 OVMax= 1.69D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.49D-05 CP: 1.00D+00 + E= -210.350340658186 Delta-E= -0.000021002659 Rises=F Damp=F + DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.350340658186 IErMin= 2 ErrMin= 3.12D-05 + ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-07 BMatP= 2.32D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.481D-01 0.105D+01 + Coeff: -0.481D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.76D-06 MaxDP=2.62D-04 DE=-2.10D-05 OVMax= 4.88D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.25D-06 CP: 1.00D+00 1.16D+00 + E= -210.350341741394 Delta-E= -0.000001083208 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.350341741394 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-07 BMatP= 8.50D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.476D+00 0.573D+00 + Coeff: -0.494D-01 0.476D+00 0.573D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.74D-06 MaxDP=1.35D-04 DE=-1.08D-06 OVMax= 2.30D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.47D-06 CP: 1.00D+00 1.18D+00 8.64D-01 + E= -210.350342152489 Delta-E= -0.000000411095 Rises=F Damp=F + DIIS: error= 8.36D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.350342152489 IErMin= 4 ErrMin= 8.36D-06 + ErrMax= 8.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-08 BMatP= 5.47D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.255D-02-0.594D-01 0.139D+00 0.923D+00 + Coeff: -0.255D-02-0.594D-01 0.139D+00 0.923D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.40D-07 MaxDP=2.82D-05 DE=-4.11D-07 OVMax= 1.15D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.13D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.16D+00 + E= -210.350342203149 Delta-E= -0.000000050659 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.350342203149 IErMin= 5 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 3.28D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.377D-02-0.650D-01-0.969D-02 0.276D+00 0.795D+00 + Coeff: 0.377D-02-0.650D-01-0.969D-02 0.276D+00 0.795D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=1.16D-05 DE=-5.07D-08 OVMax= 4.43D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.82D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.27D+00 1.14D+00 + E= -210.350342208892 Delta-E= -0.000000005744 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.350342208892 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-10 BMatP= 3.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.150D-02-0.159D-01-0.163D-01-0.433D-02 0.237D+00 0.798D+00 + Coeff: 0.150D-02-0.159D-01-0.163D-01-0.433D-02 0.237D+00 0.798D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.59D-06 DE=-5.74D-09 OVMax= 1.53D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.93D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.30D+00 1.30D+00 + CP: 1.15D+00 + E= -210.350342209714 Delta-E= -0.000000000822 Rises=F Damp=F + DIIS: error= 5.08D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.350342209714 IErMin= 7 ErrMin= 5.08D-07 + ErrMax= 5.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 4.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.815D-04 0.531D-02-0.379D-02-0.501D-01-0.541D-01 0.338D+00 + Coeff-Com: 0.765D+00 + Coeff: -0.815D-04 0.531D-02-0.379D-02-0.501D-01-0.541D-01 0.338D+00 + Coeff: 0.765D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.91D-08 MaxDP=1.89D-06 DE=-8.22D-10 OVMax= 9.33D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.18D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.36D+00 + CP: 1.33D+00 1.08D+00 + E= -210.350342209922 Delta-E= -0.000000000208 Rises=F Damp=F + DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.350342209922 IErMin= 8 ErrMin= 1.97D-07 + ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-11 BMatP= 1.08D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.329D-03 0.544D-02 0.190D-02-0.192D-01-0.714D-01-0.228D-01 + Coeff-Com: 0.302D+00 0.804D+00 + Coeff: -0.329D-03 0.544D-02 0.190D-02-0.192D-01-0.714D-01-0.228D-01 + Coeff: 0.302D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.72D-08 MaxDP=1.12D-06 DE=-2.08D-10 OVMax= 5.53D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.34D-08 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.38D+00 + CP: 1.39D+00 1.31D+00 1.25D+00 + E= -210.350342209959 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 7.90D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.350342209959 IErMin= 9 ErrMin= 7.90D-08 + ErrMax= 7.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-12 BMatP= 1.78D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.737D-05-0.749D-03 0.698D-03 0.835D-02 0.386D-02-0.588D-01 + Coeff-Com: -0.105D+00 0.495D-01 0.110D+01 + Coeff: 0.737D-05-0.749D-03 0.698D-03 0.835D-02 0.386D-02-0.588D-01 + Coeff: -0.105D+00 0.495D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.23D-08 MaxDP=5.01D-07 DE=-3.73D-11 OVMax= 2.62D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.80D-09 CP: 1.00D+00 1.21D+00 1.05D+00 1.32D+00 1.39D+00 + CP: 1.40D+00 1.39D+00 1.51D+00 1.38D+00 + E= -210.350342209968 Delta-E= -0.000000000009 Rises=F Damp=F + DIIS: error= 1.59D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.350342209968 IErMin=10 ErrMin= 1.59D-08 + ErrMax= 1.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 1.42D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-04-0.734D-03-0.109D-03 0.365D-02 0.783D-02-0.748D-02 + Coeff-Com: -0.480D-01-0.695D-01 0.189D+00 0.925D+00 + Coeff: 0.358D-04-0.734D-03-0.109D-03 0.365D-02 0.783D-02-0.748D-02 + Coeff: -0.480D-01-0.695D-01 0.189D+00 0.925D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.50D-09 MaxDP=1.48D-07 DE=-9.04D-12 OVMax= 6.06D-07 + + SCF Done: E(RwB97XD) = -210.350342210 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096322540383D+02 PE=-7.449616215780D+02 EE= 1.985243008065D+02 + Leave Link 502 at Thu Aug 8 22:12:17 2024, MaxMem= 939524096 cpu: 467.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19453563D+02 + + Leave Link 801 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:12:18 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:13:09 2024, MaxMem= 939524096 cpu: 506.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.67D-02 9.72D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.66D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.97D-04 6.43D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.37D-08 5.54D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.79D-10 2.87D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 4.01D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.87D-14 2.09D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.73D-16 3.17D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:16:27 2024, MaxMem= 939524096 cpu: 1951.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:16:28 2024, MaxMem= 939524096 cpu: 2.8 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:16:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 1331.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.34369333D-01 8.95724992D-03-4.63656126D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.012729487 0.000688407 0.000761399 + 2 1 0.001316729 0.000152223 0.000104081 + 3 1 0.000475985 -0.000140633 0.000068437 + 4 7 0.016750988 0.000888407 -0.000676742 + 5 1 0.000730399 -0.000099527 -0.000113907 + 6 1 -0.001419872 -0.000043392 0.000984035 + 7 6 -0.014698846 -0.000589274 0.000464569 + 8 1 -0.000491185 0.000095225 -0.000288998 + 9 1 -0.002196866 -0.000534742 -0.000672119 + 10 8 -0.012434810 -0.001086100 0.000569664 + 11 1 -0.000762008 0.000669406 -0.001200418 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016750988 RMS 0.005019999 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.179809D+00 + 2 -0.122871D+00 0.896436D+00 + 3 -0.283170D-01 -0.213251D-01 0.637949D+00 + 4 -0.437109D-01 0.558298D-02 -0.316010D-02 0.294204D-01 + 5 0.502884D-02 -0.109170D+00 0.100777D+00 -0.965583D-02 0.132444D+00 + 6 -0.359518D-02 0.106697D+00 -0.271899D+00 0.566276D-02 -0.122785D+00 + 7 -0.549424D-01 0.195330D-01 0.318488D-01 0.772929D-02 0.340802D-03 + 8 0.184606D-01 -0.114510D+00 -0.962697D-01 -0.121244D-02 0.877131D-02 + 9 0.312818D-01 -0.100588D+00 -0.251496D+00 0.412644D-02 -0.132702D-01 + 10 -0.655038D-01 0.875832D-01 0.847794D-02 -0.728857D-02 0.155174D-02 + 11 0.975746D-01 -0.642167D+00 -0.304733D-01 0.155092D-02 -0.272087D-01 + 12 0.996947D-04 0.301287D-01 -0.115087D+00 -0.482729D-02 0.333950D-01 + 13 0.297622D-02 0.581156D-02 -0.601395D-02 0.171958D-01 0.347643D-02 + 14 0.214659D-02 -0.297589D-01 0.481587D-01 0.352940D-02 -0.488452D-02 + 15 0.263147D-02 -0.137634D-01 -0.523774D-02 0.100350D-03 0.193805D-02 + 16 0.729623D-03 0.125302D-01 -0.346734D-03 -0.449829D-03 -0.439405D-03 + 17 0.224332D-02 0.515577D-03 -0.909459D-03 -0.568267D-03 -0.166104D-03 + 18 0.600127D-05 0.905210D-04 0.155303D-03 -0.125509D-03 0.184577D-03 + 19 -0.599323D-02 -0.326971D-02 0.705808D-03 -0.113648D-03 0.715541D-04 + 20 -0.523520D-02 -0.113132D-01 -0.684120D-03 0.209736D-02 0.165500D-04 + 21 -0.964950D-03 -0.393782D-02 0.608071D-03 0.704656D-04 0.133841D-03 + 22 0.707128D-03 0.128352D-02 -0.533387D-04 -0.467684D-03 -0.110935D-03 + 23 -0.713700D-04 0.177391D-03 0.273074D-03 -0.143555D-03 0.442931D-05 + 24 0.100439D-04 -0.124949D-03 -0.337570D-04 0.527833D-04 -0.874014D-04 + 25 0.645517D-03 0.122701D-02 0.434359D-03 -0.232049D-03 0.356851D-04 + 26 -0.179664D-03 0.183346D-03 -0.289426D-03 -0.652979D-04 0.130186D-04 + 27 0.223829D-03 0.112422D-02 0.976413D-04 -0.138696D-03 -0.219051D-04 + 28 -0.180962D-01 -0.175491D-01 -0.213744D-02 0.177236D-02 0.103368D-03 + 29 0.936267D-02 0.558080D-02 0.676580D-03 -0.194430D-02 0.737258D-04 + 30 0.185208D-02 0.170834D-02 -0.274902D-02 -0.519603D-03 -0.375976D-03 + 31 0.337917D-02 0.101380D-01 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0.919320D-02 -0.243262D-01 -0.971902D-01 0.334720D-01 + 23 -0.432698D-02 0.764387D-02 -0.132418D-01 0.299786D-01 -0.699658D-01 + 24 -0.187310D-03 0.131998D-02 -0.406678D-02 -0.896779D-01 0.688525D-01 + 25 -0.161588D-01 0.194584D-02 0.231683D-01 -0.150512D+00 0.182513D-01 + 26 -0.829585D-02 0.341370D-02 0.128573D-01 0.110488D-01 -0.452549D-01 + 27 -0.497773D-02 0.125472D-02 0.604694D-02 0.127087D+00 -0.193701D-01 + 28 0.141809D-01 -0.235071D-01 -0.639031D-03 -0.100661D+00 0.461727D-01 + 29 -0.146633D-02 -0.338010D-01 -0.296981D-02 0.496905D-02 -0.243874D+00 + 30 0.123220D-02 -0.823271D-02 -0.107097D-02 0.264812D-03 -0.171030D-01 + 31 -0.746672D-02 -0.464587D-02 -0.954120D-03 -0.210466D-02 0.142392D-01 + 32 0.179010D-02 0.245789D-02 -0.145791D-03 0.427025D-01 -0.147516D-01 + 33 0.563044D-03 0.270967D-03 0.177381D-02 0.483506D-02 -0.861880D-03 + 21 22 23 24 25 + 21 0.567364D+00 + 22 -0.889828D-01 0.975913D-01 + 23 0.648890D-01 -0.441429D-01 0.943599D-01 + 24 -0.237149D+00 0.990598D-01 -0.778770D-01 0.248549D+00 + 25 0.126281D+00 0.968040D-02 -0.189816D-02 -0.119952D-01 0.159724D+00 + 26 -0.141923D-01 -0.690759D-02 0.270824D-02 0.629390D-02 -0.259906D-01 + 27 -0.208268D+00 0.181771D-01 -0.735169D-03 -0.208285D-01 -0.140485D+00 + 28 0.480364D-02 -0.130063D-03 0.221053D-01 0.201744D-02 -0.207852D-02 + 29 -0.156263D-01 0.688329D-02 -0.314487D-01 0.209625D-02 0.588761D-02 + 30 -0.578506D-01 -0.259270D-02 0.233637D-01 0.138224D-01 0.215149D-02 + 31 0.423031D-02 -0.125961D-02 -0.137501D-02 0.147156D-02 -0.125477D-02 + 32 -0.399607D-02 0.130329D-02 -0.357951D-02 -0.671294D-03 0.119382D-02 + 33 -0.617802D-02 -0.120948D-02 0.328871D-02 -0.489429D-03 0.157828D-02 + 26 27 28 29 30 + 26 0.650640D-01 + 27 0.262697D-01 0.218737D+00 + 28 0.311611D-01 0.231170D-02 0.625247D+00 + 29 -0.215810D-01 -0.828496D-02 -0.120904D+00 0.382554D+00 + 30 -0.260917D-01 0.557943D-02 -0.394179D-01 0.372711D-01 0.300483D-01 + 31 -0.794710D-03 -0.292984D-02 -0.513434D+00 0.953003D-01 0.367100D-01 + 32 -0.477113D-02 0.564938D-03 0.542033D-01 -0.491803D-01 -0.823259D-02 + 33 -0.464361D-02 -0.118931D-02 0.328144D-01 -0.106625D-01 0.818192D-02 + 31 32 33 + 31 0.527369D+00 + 32 -0.964780D-01 0.676593D-01 + 33 -0.360179D-01 0.121265D-01 -0.308415D-02 + Leave Link 716 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 35 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000006528 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000005 at pt 19 + Maximum DWI gradient std dev = 0.000504934 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.350342 + Old End Point Energy = -210.350342 + Corrected End Point Energy = -210.350342 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000036 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 35 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.508787 -0.467568 0.043520 + 2 1 1.537295 -1.015338 0.983877 + 3 1 1.667234 -1.042707 -0.872801 + 4 7 1.313164 0.780587 0.071464 + 5 1 1.310375 1.176705 -0.867694 + 6 1 -0.524710 1.129637 0.266061 + 7 6 -1.425791 0.563503 0.046295 + 8 1 -1.883865 0.965141 -0.861231 + 9 1 -2.103171 0.724686 0.886008 + 10 8 -1.195709 -0.815128 -0.090781 + 11 1 -0.260172 -0.989489 -0.155815 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.68584 + # OF POINTS ALONG THE PATH = 35 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 36 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.513781 -0.467298 0.043820 + 2 1 0 1.543446 -1.014625 0.984366 + 3 1 0 1.669562 -1.043355 -0.872476 + 4 7 0 1.318764 0.780883 0.071234 + 5 1 0 1.313807 1.176254 -0.868229 + 6 1 0 -0.531314 1.129386 0.270707 + 7 6 0 -1.431533 0.563266 0.046473 + 8 1 0 -1.886076 0.965632 -0.862605 + 9 1 0 -2.113441 0.722201 0.882862 + 10 8 0 -1.199377 -0.815441 -0.090596 + 11 1 0 -0.263682 -0.986374 -0.161654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088610 0.000000 + 3 H 1.093484 1.861341 0.000000 + 4 N 1.263621 2.026855 2.083624 0.000000 + 5 H 1.890261 2.878332 2.247942 1.019281 0.000000 + 6 H 2.604475 3.067690 3.297200 1.893155 2.168835 + 7 C 3.120408 3.495695 3.611439 2.759005 2.957926 + 8 H 3.799200 4.369707 4.083955 3.343230 3.206813 + 9 H 3.908406 4.049653 4.528743 3.527352 3.875373 + 10 O 2.738703 2.952676 2.982297 2.985879 3.299645 + 11 H 1.863071 2.140063 2.060570 2.383604 2.768516 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.086815 0.000000 + 8 H 1.773863 1.093128 0.000000 + 9 H 1.744608 1.090782 1.776966 0.000000 + 10 O 2.087870 1.404820 2.059072 2.036535 0.000000 + 11 H 2.176007 1.951558 2.633215 2.726142 0.953830 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7596401 4.2223533 3.4200067 + Leave Link 202 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.2841510726 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039384237 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.2802126489 Hartrees. + Leave Link 301 at Thu Aug 8 22:18:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:18:42 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:18:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000295 0.000011 -0.000154 + Rot= 1.000000 -0.000090 0.000060 -0.000061 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.427544765394 + Leave Link 401 at Thu Aug 8 22:18:44 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.350977647810 + DIIS: error= 2.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.350977647810 IErMin= 1 ErrMin= 2.84D-04 + ErrMax= 2.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-05 BMatP= 2.40D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.583 Goal= None Shift= 0.000 + RMSDP=2.56D-05 MaxDP=7.68D-04 OVMax= 1.67D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.55D-05 CP: 1.00D+00 + E= -210.350999252063 Delta-E= -0.000021604253 Rises=F Damp=F + DIIS: error= 3.05D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.350999252063 IErMin= 2 ErrMin= 3.05D-05 + ErrMax= 3.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 2.40D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.502D-01 0.105D+01 + Coeff: -0.502D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.83D-06 MaxDP=2.50D-04 DE=-2.16D-05 OVMax= 4.84D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.26D-06 CP: 1.00D+00 1.16D+00 + E= -210.351000338264 Delta-E= -0.000001086201 Rises=F Damp=F + DIIS: error= 2.72D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.351000338264 IErMin= 3 ErrMin= 2.72D-05 + ErrMax= 2.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 8.63D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-01 0.476D+00 0.573D+00 + Coeff: -0.495D-01 0.476D+00 0.573D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.74D-06 MaxDP=1.35D-04 DE=-1.09D-06 OVMax= 2.26D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.48D-06 CP: 1.00D+00 1.18D+00 8.64D-01 + E= -210.351000750410 Delta-E= -0.000000412147 Rises=F Damp=F + DIIS: error= 8.48D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.351000750410 IErMin= 4 ErrMin= 8.48D-06 + ErrMax= 8.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-08 BMatP= 5.51D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.238D-02-0.586D-01 0.141D+00 0.920D+00 + Coeff: -0.238D-02-0.586D-01 0.141D+00 0.920D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.42D-07 MaxDP=3.00D-05 DE=-4.12D-07 OVMax= 1.12D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.12D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.16D+00 + E= -210.351000800501 Delta-E= -0.000000050091 Rises=F Damp=F + DIIS: error= 3.16D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.351000800501 IErMin= 5 ErrMin= 3.16D-06 + ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-09 BMatP= 3.33D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.371D-02-0.637D-01-0.762D-02 0.274D+00 0.793D+00 + Coeff: 0.371D-02-0.637D-01-0.762D-02 0.274D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.04D-07 MaxDP=1.23D-05 DE=-5.01D-08 OVMax= 4.21D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.83D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.27D+00 1.14D+00 + E= -210.351000806046 Delta-E= -0.000000005545 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.351000806046 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 3.08D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.152D-02-0.164D-01-0.161D-01-0.195D-02 0.248D+00 0.785D+00 + Coeff: 0.152D-02-0.164D-01-0.161D-01-0.195D-02 0.248D+00 0.785D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-07 MaxDP=4.97D-06 DE=-5.55D-09 OVMax= 1.50D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.92D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.29D+00 1.30D+00 + CP: 1.14D+00 + E= -210.351000806852 Delta-E= -0.000000000806 Rises=F Damp=F + DIIS: error= 5.09D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.351000806852 IErMin= 7 ErrMin= 5.09D-07 + ErrMax= 5.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 4.15D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.689D-04 0.498D-02-0.410D-02-0.493D-01-0.506D-01 0.332D+00 + Coeff-Com: 0.767D+00 + Coeff: -0.689D-04 0.498D-02-0.410D-02-0.493D-01-0.506D-01 0.332D+00 + Coeff: 0.767D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.93D-08 MaxDP=2.13D-06 DE=-8.06D-10 OVMax= 9.23D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.12D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.36D+00 + CP: 1.32D+00 1.08D+00 + E= -210.351000807062 Delta-E= -0.000000000210 Rises=F Damp=F + DIIS: error= 1.96D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.351000807062 IErMin= 8 ErrMin= 1.96D-07 + ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 1.07D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.322D-03 0.528D-02 0.176D-02-0.187D-01-0.706D-01-0.232D-01 + Coeff-Com: 0.295D+00 0.811D+00 + Coeff: -0.322D-03 0.528D-02 0.176D-02-0.187D-01-0.706D-01-0.232D-01 + Coeff: 0.295D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.69D-08 MaxDP=1.09D-06 DE=-2.10D-10 OVMax= 5.45D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.39D+00 + CP: 1.38D+00 1.30D+00 1.26D+00 + E= -210.351000807105 Delta-E= -0.000000000042 Rises=F Damp=F + DIIS: error= 7.85D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.351000807105 IErMin= 9 ErrMin= 7.85D-08 + ErrMax= 7.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-12 BMatP= 1.69D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.593D-05-0.701D-03 0.744D-03 0.819D-02 0.339D-02-0.572D-01 + Coeff-Com: -0.105D+00 0.463D-01 0.110D+01 + Coeff: 0.593D-05-0.701D-03 0.744D-03 0.819D-02 0.339D-02-0.572D-01 + Coeff: -0.105D+00 0.463D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.21D-08 MaxDP=4.93D-07 DE=-4.22D-11 OVMax= 2.61D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.71D-09 CP: 1.00D+00 1.20D+00 1.05D+00 1.31D+00 1.39D+00 + CP: 1.39D+00 1.38D+00 1.52D+00 1.39D+00 + E= -210.351000807108 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.54D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.351000807108 IErMin=10 ErrMin= 1.54D-08 + ErrMax= 1.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-14 BMatP= 1.37D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.349D-04-0.706D-03-0.899D-04 0.351D-02 0.764D-02-0.676D-02 + Coeff-Com: -0.467D-01-0.713D-01 0.182D+00 0.932D+00 + Coeff: 0.349D-04-0.706D-03-0.899D-04 0.351D-02 0.764D-02-0.676D-02 + Coeff: -0.467D-01-0.713D-01 0.182D+00 0.932D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.52D-09 MaxDP=1.54D-07 DE=-3.69D-12 OVMax= 6.08D-07 + + SCF Done: E(RwB97XD) = -210.351000807 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0034 + KE= 2.096279630265D+02 PE=-7.446101224576D+02 EE= 1.983509459752D+02 + Leave Link 502 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 450.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19435726D+02 + + Leave Link 801 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 2.5 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:19:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:20:21 2024, MaxMem= 939524096 cpu: 497.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.66D-02 9.84D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.69D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.00D-03 6.49D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.40D-08 5.51D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.78D-10 2.89D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.98D-12 2.25D-07. + 4 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.84D-14 2.15D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.87D-16 3.22D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:23:45 2024, MaxMem= 939524096 cpu: 2012.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:23:46 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:23:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 1352.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.33408456D-01 8.17208529D-03-4.66727585D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.012352299 0.000665139 0.000746322 + 2 1 0.001277994 0.000149123 0.000101580 + 3 1 0.000504431 -0.000130408 0.000072260 + 4 7 0.016072743 0.000849052 -0.000677214 + 5 1 0.000717885 -0.000092071 -0.000108414 + 6 1 -0.001368126 -0.000062424 0.000975391 + 7 6 -0.014153582 -0.000601033 0.000435168 + 8 1 -0.000439792 0.000108784 -0.000284115 + 9 1 -0.002124112 -0.000514999 -0.000666132 + 10 8 -0.012078739 -0.001019265 0.000663377 + 11 1 -0.000760999 0.000648101 -0.001258222 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016072743 RMS 0.004845288 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.179138D+00 + 2 -0.122429D+00 0.897133D+00 + 3 -0.271685D-01 -0.214782D-01 0.638171D+00 + 4 -0.438282D-01 0.561913D-02 -0.344104D-02 0.293744D-01 + 5 0.512791D-02 -0.109126D+00 0.100748D+00 -0.979240D-02 0.132376D+00 + 6 -0.392459D-02 0.106658D+00 -0.272055D+00 0.597009D-02 -0.122735D+00 + 7 -0.548988D-01 0.192675D-01 0.312446D-01 0.778029D-02 0.326429D-03 + 8 0.181825D-01 -0.114640D+00 -0.963773D-01 -0.116256D-02 0.877254D-02 + 9 0.306646D-01 -0.100667D+00 -0.251349D+00 0.405583D-02 -0.133043D-01 + 10 -0.653224D-01 0.876529D-01 0.824656D-02 -0.736949D-02 0.158531D-02 + 11 0.972323D-01 -0.642915D+00 -0.302346D-01 0.160644D-02 -0.271776D-01 + 12 -0.950774D-04 0.303181D-01 -0.115123D+00 -0.482913D-02 0.334133D-01 + 13 0.295667D-02 0.576942D-02 -0.604359D-02 0.172381D-01 0.346403D-02 + 14 0.224403D-02 -0.297530D-01 0.481841D-01 0.353158D-02 -0.488305D-02 + 15 0.260944D-02 -0.137749D-01 -0.527401D-02 0.853869D-04 0.193883D-02 + 16 0.610215D-03 0.120501D-01 -0.329153D-03 -0.411109D-03 -0.422004D-03 + 17 0.216009D-02 0.475550D-03 -0.884302D-03 -0.552871D-03 -0.161468D-03 + 18 0.519192D-05 0.789317D-04 0.160614D-03 -0.125062D-03 0.182843D-03 + 19 -0.581816D-02 -0.312272D-02 0.707438D-03 -0.110282D-03 0.742276D-04 + 20 -0.510494D-02 -0.108724D-01 -0.675110D-03 0.203067D-02 0.103456D-04 + 21 -0.961118D-03 -0.383267D-02 0.565257D-03 0.778318D-04 0.129981D-03 + 22 0.685604D-03 0.122706D-02 -0.484296D-04 -0.450012D-03 -0.108245D-03 + 23 -0.695525D-04 0.162184D-03 0.266289D-03 -0.140864D-03 0.369050D-05 + 24 0.120053D-04 -0.111820D-03 -0.333207D-04 0.484877D-04 -0.868279D-04 + 25 0.629123D-03 0.115907D-02 0.427068D-03 -0.224606D-03 0.360161D-04 + 26 -0.172711D-03 0.163441D-03 -0.284904D-03 -0.653834D-04 0.137103D-04 + 27 0.225507D-03 0.109726D-02 0.101034D-03 -0.136459D-03 -0.210338D-04 + 28 -0.176149D-01 -0.170545D-01 -0.213433D-02 0.170935D-02 0.935664D-04 + 29 0.903758D-02 0.527318D-02 0.638639D-03 -0.187859D-02 0.743106D-04 + 30 0.187988D-02 0.168410D-02 -0.269579D-02 -0.493555D-03 -0.362159D-03 + 31 0.346278D-02 0.986144D-02 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-0.486948D-03 -0.645838D-03 0.428539D-03 -0.866598D-04 -0.417355D-03 + 26 0.289644D-03 -0.109596D-03 0.387782D-03 -0.102269D-03 -0.223303D-03 + 27 -0.698029D-03 -0.101016D-03 -0.216681D-03 -0.964508D-04 -0.736858D-04 + 28 0.734303D-02 0.285841D-03 -0.460223D-03 0.508107D-03 -0.119910D-03 + 29 -0.745060D-02 -0.160100D-02 0.655826D-03 -0.906191D-03 -0.937128D-03 + 30 -0.227736D-02 0.217460D-02 -0.365265D-03 -0.556972D-03 -0.203764D-03 + 31 -0.147483D-01 -0.101734D-02 0.648655D-03 -0.555509D-03 -0.323211D-03 + 32 -0.136531D-02 0.126734D-03 -0.196648D-03 -0.533181D-03 0.325353D-03 + 33 0.623226D-03 -0.243069D-02 -0.191040D-03 0.558360D-03 -0.546055D-04 + 16 17 18 19 20 + 16 0.262350D+00 + 17 0.119024D+00 0.134766D+00 + 18 0.464917D-01 0.303819D-01 0.598956D-01 + 19 -0.235801D+00 -0.103549D+00 -0.471107D-01 0.608121D+00 + 20 -0.111870D+00 -0.113729D+00 -0.266564D-01 0.111257D-01 0.490742D+00 + 21 -0.459211D-01 -0.243854D-01 -0.613676D-01 0.210441D-02 -0.587861D-02 + 22 -0.842432D-02 0.918420D-02 -0.243492D-01 -0.965401D-01 0.331202D-01 + 23 -0.429657D-02 0.765749D-02 -0.132591D-01 0.297429D-01 -0.701306D-01 + 24 -0.229989D-03 0.137578D-02 -0.418886D-02 -0.889840D-01 0.689996D-01 + 25 -0.161621D-01 0.192548D-02 0.230083D-01 -0.152056D+00 0.180245D-01 + 26 -0.833905D-02 0.338623D-02 0.128355D-01 0.107842D-01 -0.452441D-01 + 27 -0.509939D-02 0.126822D-02 0.618588D-02 0.127501D+00 -0.190307D-01 + 28 0.140149D-01 -0.234910D-01 -0.584057D-03 -0.100592D+00 0.464972D-01 + 29 -0.112223D-02 -0.338808D-01 -0.304051D-02 0.494325D-02 -0.243683D+00 + 30 0.129260D-02 -0.842490D-02 -0.101796D-02 0.466135D-03 -0.170798D-01 + 31 -0.713475D-02 -0.466258D-02 -0.963548D-03 -0.218023D-02 0.136827D-01 + 32 0.166087D-02 0.242404D-02 -0.159422D-03 0.428053D-01 -0.146542D-01 + 33 0.614009D-03 0.294021D-03 0.174716D-02 0.487917D-02 -0.876424D-03 + 21 22 23 24 25 + 21 0.567467D+00 + 22 -0.883225D-01 0.968284D-01 + 23 0.650775D-01 -0.438282D-01 0.944727D-01 + 24 -0.237575D+00 0.983219D-01 -0.781130D-01 0.249064D+00 + 25 0.126651D+00 0.967121D-02 -0.186534D-02 -0.118579D-01 0.161381D+00 + 26 -0.138002D-01 -0.694760D-02 0.270079D-02 0.629342D-02 -0.258251D-01 + 27 -0.207203D+00 0.183101D-01 -0.703401D-03 -0.208175D-01 -0.140879D+00 + 28 0.509908D-02 -0.138560D-03 0.219190D-01 0.198487D-02 -0.221167D-02 + 29 -0.153971D-01 0.699581D-02 -0.314653D-01 0.209892D-02 0.594837D-02 + 30 -0.579160D-01 -0.263508D-02 0.234414D-01 0.138427D-01 0.217877D-02 + 31 0.421080D-02 -0.120483D-02 -0.133544D-02 0.143964D-02 -0.116268D-02 + 32 -0.433862D-02 0.129072D-02 -0.351420D-02 -0.644189D-03 0.119865D-02 + 33 -0.613229D-02 -0.121243D-02 0.324476D-02 -0.479091D-03 0.157692D-02 + 26 27 28 29 30 + 26 0.649321D-01 + 27 0.257787D-01 0.217583D+00 + 28 0.313336D-01 0.231108D-02 0.625598D+00 + 29 -0.213572D-01 -0.817404D-02 -0.119722D+00 0.381654D+00 + 30 -0.259953D-01 0.550198D-02 -0.432168D-01 0.373722D-01 0.308215D-01 + 31 -0.768101D-03 -0.292270D-02 -0.514172D+00 0.940385D-01 0.402620D-01 + 32 -0.483546D-02 0.560938D-03 0.524168D-01 -0.486839D-01 -0.832697D-02 + 33 -0.463203D-02 -0.117109D-02 0.363191D-01 -0.110866D-01 0.750572D-02 + 31 32 33 + 31 0.527302D+00 + 32 -0.949856D-01 0.670632D-01 + 33 -0.396509D-01 0.125341D-01 -0.239829D-02 + Leave Link 716 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 36 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007160 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 18 + Maximum DWI gradient std dev = 0.000557046 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.351001 + Old End Point Energy = -210.351001 + Corrected End Point Energy = -210.351001 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000037 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 36 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.513781 -0.467298 0.043821 + 2 1 1.543447 -1.014624 0.984366 + 3 1 1.669562 -1.043353 -0.872474 + 4 7 1.318764 0.780883 0.071234 + 5 1 1.313808 1.176254 -0.868227 + 6 1 -0.531316 1.129384 0.270706 + 7 6 -1.431534 0.563266 0.046473 + 8 1 -1.886075 0.965630 -0.862601 + 9 1 -2.113434 0.722200 0.882857 + 10 8 -1.199376 -0.815441 -0.090596 + 11 1 -0.263698 -0.986375 -0.161651 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.76296 + # OF POINTS ALONG THE PATH = 36 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 37 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.518788 -0.467028 0.044126 + 2 1 0 1.549605 -1.013904 0.984858 + 3 1 0 1.672094 -1.043974 -0.872120 + 4 7 0 1.324315 0.781175 0.070995 + 5 1 0 1.317292 1.175822 -0.868755 + 6 1 0 -0.537888 1.129049 0.275468 + 7 6 0 -1.437244 0.563017 0.046645 + 8 1 0 -1.888117 0.966198 -0.863997 + 9 1 0 -2.123696 0.719724 0.879634 + 10 8 0 -1.203058 -0.815747 -0.090376 + 11 1 0 -0.267316 -0.983273 -0.167978 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088578 0.000000 + 3 H 1.093561 1.861256 0.000000 + 4 N 1.263547 2.026872 2.083647 0.000000 + 5 H 1.890214 2.878325 2.247975 1.019278 0.000000 + 6 H 2.613598 3.074591 3.304998 1.905420 2.180167 + 7 C 3.130356 3.505452 3.618637 2.770270 2.966641 + 8 H 3.806025 4.376871 4.088516 3.350845 3.212260 + 9 H 3.920987 4.063210 4.537323 3.542097 3.886552 + 10 O 2.747388 2.961849 2.988262 2.993963 3.305206 + 11 H 1.871274 2.152016 2.064174 2.388237 2.768350 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087012 0.000000 + 8 H 1.774266 1.093211 0.000000 + 9 H 1.745666 1.090708 1.776653 0.000000 + 10 O 2.087708 1.405207 2.059884 2.036213 0.000000 + 11 H 2.175261 1.950848 2.629045 2.728340 0.953782 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7607399 4.1933526 3.4011208 + Leave Link 202 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 126.1111180091 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039428459 Hartrees. + Nuclear repulsion after empirical dispersion term = 126.1071751633 Hartrees. + Leave Link 301 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.22D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:26:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000285 0.000012 -0.000166 + Rot= 1.000000 -0.000097 0.000062 -0.000060 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.428419064533 + Leave Link 401 at Thu Aug 8 22:26:04 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.351614274929 + DIIS: error= 2.95D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.351614274929 IErMin= 1 ErrMin= 2.95D-04 + ErrMax= 2.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-05 BMatP= 2.50D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.95D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.582 Goal= None Shift= 0.000 + RMSDP=2.64D-05 MaxDP=8.09D-04 OVMax= 1.66D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.64D-05 CP: 1.00D+00 + E= -210.351636716639 Delta-E= -0.000022441710 Rises=F Damp=F + DIIS: error= 3.16D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.351636716639 IErMin= 2 ErrMin= 3.16D-05 + ErrMax= 3.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 2.50D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.527D-01 0.105D+01 + Coeff: -0.527D-01 0.105D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=2.35D-04 DE=-2.24D-05 OVMax= 4.82D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.28D-06 CP: 1.00D+00 1.16D+00 + E= -210.351637819651 Delta-E= -0.000001103011 Rises=F Damp=F + DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.351637819651 IErMin= 3 ErrMin= 2.75D-05 + ErrMax= 2.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 8.80D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.495D-01 0.475D+00 0.574D+00 + Coeff: -0.495D-01 0.475D+00 0.574D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.76D-06 MaxDP=1.35D-04 DE=-1.10D-06 OVMax= 2.22D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.49D-06 CP: 1.00D+00 1.18D+00 8.65D-01 + E= -210.351638231189 Delta-E= -0.000000411539 Rises=F Damp=F + DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.351638231189 IErMin= 4 ErrMin= 8.66D-06 + ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 5.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-02-0.578D-01 0.146D+00 0.914D+00 + Coeff: -0.223D-02-0.578D-01 0.146D+00 0.914D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.49D-07 MaxDP=3.17D-05 DE=-4.12D-07 OVMax= 1.08D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.14D-07 CP: 1.00D+00 1.20D+00 1.01D+00 1.15D+00 + E= -210.351638281429 Delta-E= -0.000000050239 Rises=F Damp=F + DIIS: error= 3.11D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.351638281429 IErMin= 5 ErrMin= 3.11D-06 + ErrMax= 3.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 3.44D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.365D-02-0.624D-01-0.520D-02 0.271D+00 0.793D+00 + Coeff: 0.365D-02-0.624D-01-0.520D-02 0.271D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.05D-07 MaxDP=1.32D-05 DE=-5.02D-08 OVMax= 4.03D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.84D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.26D+00 1.15D+00 + E= -210.351638286830 Delta-E= -0.000000005401 Rises=F Damp=F + DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.351638286830 IErMin= 6 ErrMin= 1.27D-06 + ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-10 BMatP= 3.05D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.153D-02-0.168D-01-0.161D-01 0.153D-03 0.259D+00 0.772D+00 + Coeff: 0.153D-02-0.168D-01-0.161D-01 0.153D-03 0.259D+00 0.772D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.19D-07 MaxDP=5.35D-06 DE=-5.40D-09 OVMax= 1.47D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.93D-08 CP: 1.00D+00 1.20D+00 1.05D+00 1.28D+00 1.31D+00 + CP: 1.13D+00 + E= -210.351638287639 Delta-E= -0.000000000809 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.351638287639 IErMin= 7 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.570D-04 0.465D-02-0.446D-02-0.482D-01-0.475D-01 0.325D+00 + Coeff-Com: 0.771D+00 + Coeff: -0.570D-04 0.465D-02-0.446D-02-0.482D-01-0.475D-01 0.325D+00 + Coeff: 0.771D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=5.99D-08 MaxDP=2.39D-06 DE=-8.09D-10 OVMax= 9.17D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.08D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.37D+00 + CP: 1.31D+00 1.07D+00 + E= -210.351638287838 Delta-E= -0.000000000199 Rises=F Damp=F + DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.351638287838 IErMin= 8 ErrMin= 1.94D-07 + ErrMax= 1.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.314D-03 0.512D-02 0.161D-02-0.181D-01-0.700D-01-0.234D-01 + Coeff-Com: 0.289D+00 0.816D+00 + Coeff: -0.314D-03 0.512D-02 0.161D-02-0.181D-01-0.700D-01-0.234D-01 + Coeff: 0.289D+00 0.816D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.67D-08 MaxDP=1.06D-06 DE=-1.99D-10 OVMax= 5.38D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.30D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.40D+00 + CP: 1.37D+00 1.29D+00 1.26D+00 + E= -210.351638287883 Delta-E= -0.000000000045 Rises=F Damp=F + DIIS: error= 7.82D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.351638287883 IErMin= 9 ErrMin= 7.82D-08 + ErrMax= 7.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-12 BMatP= 1.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.449D-05-0.654D-03 0.803D-03 0.798D-02 0.290D-02-0.555D-01 + Coeff-Com: -0.106D+00 0.431D-01 0.111D+01 + Coeff: 0.449D-05-0.654D-03 0.803D-03 0.798D-02 0.290D-02-0.555D-01 + Coeff: -0.106D+00 0.431D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-08 MaxDP=4.86D-07 DE=-4.50D-11 OVMax= 2.60D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.63D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.30D+00 1.40D+00 + CP: 1.38D+00 1.36D+00 1.53D+00 1.39D+00 + E= -210.351638287885 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.58D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.351638287885 IErMin=10 ErrMin= 1.58D-08 + ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.58D-14 BMatP= 1.33D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.340D-04-0.679D-03-0.672D-04 0.336D-02 0.749D-02-0.606D-02 + Coeff-Com: -0.455D-01-0.730D-01 0.175D+00 0.939D+00 + Coeff: 0.340D-04-0.679D-03-0.672D-04 0.336D-02 0.749D-02-0.606D-02 + Coeff: -0.455D-01-0.730D-01 0.175D+00 0.939D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.55D-09 MaxDP=1.60D-07 DE=-2.27D-12 OVMax= 6.13D-07 + + SCF Done: E(RwB97XD) = -210.351638288 A.U. after 10 cycles + NFock= 10 Conv=0.35D-08 -V/T= 2.0035 + KE= 2.096238020572D+02 PE=-7.442617141323D+02 EE= 1.981790986239D+02 + Leave Link 502 at Thu Aug 8 22:26:49 2024, MaxMem= 939524096 cpu: 438.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19406110D+02 + + Leave Link 801 at Thu Aug 8 22:26:49 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:26:50 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:26:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:27:39 2024, MaxMem= 939524096 cpu: 489.4 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.65D-02 9.94D-02. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.72D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.53D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.77D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.42D-08 5.48D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.78D-10 2.91D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.96D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.80D-14 2.21D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.58D-16 3.48D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.55D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 1960.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:30:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:33:10 2024, MaxMem= 939524096 cpu: 1314.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.32336836D-01 7.40604813D-03-4.70022085D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011987963 0.000646193 0.000733432 + 2 1 0.001236772 0.000145478 0.000098953 + 3 1 0.000527473 -0.000121105 0.000075399 + 4 7 0.015424586 0.000809042 -0.000678417 + 5 1 0.000704818 -0.000085505 -0.000103556 + 6 1 -0.001327293 -0.000075217 0.000968655 + 7 6 -0.013615473 -0.000604081 0.000407062 + 8 1 -0.000391434 0.000120359 -0.000278761 + 9 1 -0.002053526 -0.000497047 -0.000660550 + 10 8 -0.011732328 -0.000961688 0.000757679 + 11 1 -0.000761558 0.000623571 -0.001319894 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.015424586 RMS 0.004676485 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.178570D+00 + 2 -0.122030D+00 0.897775D+00 + 3 -0.260606D-01 -0.216516D-01 0.638388D+00 + 4 -0.439412D-01 0.565922D-02 -0.371756D-02 0.293293D-01 + 5 0.522696D-02 -0.109081D+00 0.100722D+00 -0.992931D-02 0.132308D+00 + 6 -0.424774D-02 0.106624D+00 -0.272214D+00 0.627138D-02 -0.122687D+00 + 7 -0.548652D-01 0.190263D-01 0.306806D-01 0.782873D-02 0.312090D-03 + 8 0.179223D-01 -0.114763D+00 -0.964754D-01 -0.111460D-02 0.877317D-02 + 9 0.300838D-01 -0.100736D+00 -0.251191D+00 0.398954D-02 -0.133385D-01 + 10 -0.651167D-01 0.877209D-01 0.802310D-02 -0.745926D-02 0.161575D-02 + 11 0.969356D-01 -0.643605D+00 -0.299863D-01 0.166208D-02 -0.271465D-01 + 12 -0.287189D-03 0.305173D-01 -0.115157D+00 -0.483166D-02 0.334310D-01 + 13 0.293789D-02 0.573103D-02 -0.607378D-02 0.172778D-01 0.345340D-02 + 14 0.233800D-02 -0.297453D-01 0.482078D-01 0.353396D-02 -0.488115D-02 + 15 0.258944D-02 -0.137868D-01 -0.530998D-02 0.713008D-04 0.194010D-02 + 16 0.516199D-03 0.116021D-01 -0.319642D-03 -0.360090D-03 -0.403544D-03 + 17 0.208642D-02 0.431192D-03 -0.863095D-03 -0.539230D-03 -0.157226D-03 + 18 0.000000D+00 0.637693D-04 0.165230D-03 -0.125545D-03 0.180765D-03 + 19 -0.561354D-02 -0.298037D-02 0.707340D-03 -0.111432D-03 0.758465D-04 + 20 -0.498920D-02 -0.104506D-01 -0.665217D-03 0.196588D-02 0.463578D-05 + 21 -0.957874D-03 -0.372906D-02 0.523944D-03 0.846738D-04 0.126370D-03 + 22 0.666711D-03 0.117245D-02 -0.438054D-04 -0.432665D-03 -0.105681D-03 + 23 -0.682944D-04 0.147817D-03 0.259486D-03 -0.138240D-03 0.298078D-05 + 24 0.143139D-04 -0.991667D-04 -0.329433D-04 0.444238D-04 -0.862779D-04 + 25 0.615595D-03 0.109279D-02 0.419644D-03 -0.217144D-03 0.362830D-04 + 26 -0.166311D-03 0.144513D-03 -0.280580D-03 -0.654700D-04 0.143729D-04 + 27 0.227584D-03 0.107051D-02 0.104338D-03 -0.134303D-03 -0.202058D-04 + 28 -0.171161D-01 -0.165636D-01 -0.213395D-02 0.164492D-02 0.840320D-04 + 29 0.873352D-02 0.498507D-02 0.605438D-03 -0.181522D-02 0.745935D-04 + 30 0.191272D-02 0.166470D-02 -0.264134D-02 -0.468518D-03 -0.348625D-03 + 31 0.334606D-02 0.956926D-02 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-0.440063D-03 -0.629464D-03 0.427748D-03 -0.837617D-04 -0.406961D-03 + 26 0.303437D-03 -0.104963D-03 0.388097D-03 -0.102520D-03 -0.219745D-03 + 27 -0.672849D-03 -0.106674D-03 -0.207794D-03 -0.961037D-04 -0.733937D-04 + 28 0.714784D-02 0.272268D-03 -0.456336D-03 0.503121D-03 -0.113117D-03 + 29 -0.708813D-02 -0.155285D-02 0.672331D-03 -0.893174D-03 -0.916446D-03 + 30 -0.228313D-02 0.212170D-02 -0.357129D-03 -0.553234D-03 -0.201251D-03 + 31 -0.143052D-01 -0.921669D-03 0.661101D-03 -0.549543D-03 -0.313213D-03 + 32 -0.140140D-02 0.132513D-03 -0.216188D-03 -0.530624D-03 0.325065D-03 + 33 0.656645D-03 -0.239248D-02 -0.176694D-03 0.556856D-03 -0.464829D-04 + 16 17 18 19 20 + 16 0.261318D+00 + 17 0.118878D+00 0.134695D+00 + 18 0.477446D-01 0.309620D-01 0.605303D-01 + 19 -0.235575D+00 -0.103254D+00 -0.479912D-01 0.608150D+00 + 20 -0.111827D+00 -0.113567D+00 -0.271303D-01 0.113947D-01 0.490475D+00 + 21 -0.469345D-01 -0.248863D-01 -0.620373D-01 0.158575D-02 -0.584712D-02 + 22 -0.832226D-02 0.917451D-02 -0.243732D-01 -0.958683D-01 0.327651D-01 + 23 -0.425748D-02 0.767076D-02 -0.132737D-01 0.295056D-01 -0.703089D-01 + 24 -0.270462D-03 0.143360D-02 -0.431632D-02 -0.882585D-01 0.691570D-01 + 25 -0.161559D-01 0.190258D-02 0.228452D-01 -0.153619D+00 0.177972D-01 + 26 -0.837566D-02 0.335723D-02 0.128101D-01 0.105128D-01 -0.452410D-01 + 27 -0.522064D-02 0.128070D-02 0.632408D-02 0.127894D+00 -0.186985D-01 + 28 0.138689D-01 -0.234605D-01 -0.529332D-03 -0.100495D+00 0.468059D-01 + 29 -0.743125D-03 -0.339475D-01 -0.311475D-02 0.492225D-02 -0.243534D+00 + 30 0.136053D-02 -0.862059D-02 -0.962423D-03 0.687964D-03 -0.170605D-01 + 31 -0.682283D-02 -0.462096D-02 -0.961615D-03 -0.238744D-02 0.131744D-01 + 32 0.156419D-02 0.240210D-02 -0.175600D-03 0.429015D-01 -0.145595D-01 + 33 0.670097D-03 0.319911D-03 0.171969D-02 0.492812D-02 -0.891712D-03 + 21 22 23 24 25 + 21 0.567576D+00 + 22 -0.876345D-01 0.960400D-01 + 23 0.652789D-01 -0.435075D-01 0.946006D-01 + 24 -0.238001D+00 0.975532D-01 -0.783659D-01 0.249576D+00 + 25 0.127002D+00 0.965945D-02 -0.183326D-02 -0.117179D-01 0.163060D+00 + 26 -0.134108D-01 -0.698990D-02 0.269314D-02 0.629363D-02 -0.256549D-01 + 27 -0.206121D+00 0.184444D-01 -0.672896D-03 -0.208011D-01 -0.141253D+00 + 28 0.540837D-02 -0.141163D-03 0.217250D-01 0.195020D-02 -0.234412D-02 + 29 -0.151493D-01 0.710683D-02 -0.314884D-01 0.210368D-02 0.600432D-02 + 30 -0.579906D-01 -0.267578D-02 0.235236D-01 0.138632D-01 0.220552D-02 + 31 0.420387D-02 -0.115828D-02 -0.129458D-02 0.140583D-02 -0.107857D-02 + 32 -0.470693D-02 0.127740D-02 -0.344355D-02 -0.615773D-03 0.120423D-02 + 33 -0.608527D-02 -0.121498D-02 0.319830D-02 -0.467901D-03 0.157456D-02 + 26 27 28 29 30 + 26 0.648069D-01 + 27 0.252930D-01 0.216407D+00 + 28 0.315092D-01 0.231199D-02 0.625820D+00 + 29 -0.211287D-01 -0.805932D-02 -0.118516D+00 0.380811D+00 + 30 -0.259006D-01 0.542120D-02 -0.473359D-01 0.374717D-01 0.316976D-01 + 31 -0.740948D-03 -0.291836D-02 -0.514869D+00 0.927064D-01 0.441038D-01 + 32 -0.490252D-02 0.556559D-03 0.506167D-01 -0.482172D-01 -0.841645D-02 + 33 -0.461868D-02 -0.115094D-02 0.401326D-01 -0.115322D-01 0.673584D-02 + 31 32 33 + 31 0.527749D+00 + 32 -0.934539D-01 0.665020D-01 + 33 -0.436051D-01 0.129629D-01 -0.162075D-02 + Leave Link 716 at Thu Aug 8 22:33:10 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 37 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000007796 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000015 at pt 19 + Maximum DWI gradient std dev = 0.000634537 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.351638 + Old End Point Energy = -210.351638 + Corrected End Point Energy = -210.351638 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000043 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 37 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.518788 -0.467028 0.044125 + 2 1 1.549606 -1.013904 0.984858 + 3 1 1.672093 -1.043973 -0.872118 + 4 7 1.324315 0.781175 0.070995 + 5 1 1.317292 1.175822 -0.868754 + 6 1 -0.537897 1.129049 0.275468 + 7 6 -1.437245 0.563017 0.046645 + 8 1 -1.888116 0.966197 -0.863993 + 9 1 -2.123688 0.719725 0.879630 + 10 8 -1.203057 -0.815746 -0.090376 + 11 1 -0.267333 -0.983274 -0.167974 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.84008 + # OF POINTS ALONG THE PATH = 37 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 38 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.523806 -0.466756 0.044435 + 2 1 0 1.555752 -1.013179 0.985353 + 3 1 0 1.674812 -1.044568 -0.871738 + 4 7 0 1.329817 0.781462 0.070749 + 5 1 0 1.320823 1.175407 -0.869275 + 6 1 0 -0.544475 1.128663 0.280360 + 7 6 0 -1.442917 0.562760 0.046811 + 8 1 0 -1.889989 0.966838 -0.865408 + 9 1 0 -2.133938 0.717251 0.876328 + 10 8 0 -1.206749 -0.816044 -0.090119 + 11 1 0 -0.271069 -0.980199 -0.174830 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088543 0.000000 + 3 H 1.093638 1.861168 0.000000 + 4 N 1.263476 2.026890 2.083672 0.000000 + 5 H 1.890177 2.878324 2.248023 1.019273 0.000000 + 6 H 2.622748 3.081470 3.312929 1.917670 2.191616 + 7 C 3.140279 3.515176 3.625944 2.781449 2.975367 + 8 H 3.812741 4.383938 4.093116 3.358259 3.217581 + 9 H 3.933574 4.076774 4.546022 3.556779 3.897744 + 10 O 2.756091 2.971012 2.994419 3.002011 3.310828 + 11 H 1.879701 2.164345 2.067916 2.393030 2.768215 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087194 0.000000 + 8 H 1.774649 1.093295 0.000000 + 9 H 1.746662 1.090631 1.776359 0.000000 + 10 O 2.087522 1.405569 2.060718 2.035852 0.000000 + 11 H 2.174683 1.950147 2.624643 2.730669 0.953740 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7619057 4.1647135 3.3824314 + Leave Link 202 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.9395497516 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039471956 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.9356025560 Hartrees. + Leave Link 301 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:33:11 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000278 0.000013 -0.000179 + Rot= 1.000000 -0.000104 0.000064 -0.000059 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.429268857726 + Leave Link 401 at Thu Aug 8 22:33:13 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.352230502654 + DIIS: error= 3.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.352230502654 IErMin= 1 ErrMin= 3.06D-04 + ErrMax= 3.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-05 BMatP= 2.63D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.581 Goal= None Shift= 0.000 + RMSDP=2.74D-05 MaxDP=8.52D-04 OVMax= 1.65D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.73D-05 CP: 1.00D+00 + E= -210.352254044985 Delta-E= -0.000023542331 Rises=F Damp=F + DIIS: error= 3.29D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.352254044985 IErMin= 2 ErrMin= 3.29D-05 + ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-07 BMatP= 2.63D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.554D-01 0.106D+01 + Coeff: -0.554D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.08D-06 MaxDP=2.24D-04 DE=-2.35D-05 OVMax= 4.84D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.31D-06 CP: 1.00D+00 1.16D+00 + E= -210.352255178181 Delta-E= -0.000001133196 Rises=F Damp=F + DIIS: error= 2.76D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.352255178181 IErMin= 3 ErrMin= 2.76D-05 + ErrMax= 2.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-07 BMatP= 9.03D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.494D-01 0.473D+00 0.576D+00 + Coeff: -0.494D-01 0.473D+00 0.576D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.77D-06 MaxDP=1.35D-04 DE=-1.13D-06 OVMax= 2.18D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.50D-06 CP: 1.00D+00 1.18D+00 8.68D-01 + E= -210.352255588720 Delta-E= -0.000000410539 Rises=F Damp=F + DIIS: error= 8.91D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.352255588720 IErMin= 4 ErrMin= 8.91D-06 + ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 5.52D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-02-0.570D-01 0.152D+00 0.907D+00 + Coeff: -0.209D-02-0.570D-01 0.152D+00 0.907D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.59D-07 MaxDP=3.35D-05 DE=-4.11D-07 OVMax= 1.05D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.19D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.14D+00 + E= -210.352255639725 Delta-E= -0.000000051005 Rises=F Damp=F + DIIS: error= 3.06D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.352255639725 IErMin= 5 ErrMin= 3.06D-06 + ErrMax= 3.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 3.62D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.358D-02-0.609D-01-0.247D-02 0.266D+00 0.793D+00 + Coeff: 0.358D-02-0.609D-01-0.247D-02 0.266D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.08D-07 MaxDP=1.40D-05 DE=-5.10D-08 OVMax= 3.87D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.85D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.24D+00 1.15D+00 + E= -210.352255645028 Delta-E= -0.000000005303 Rises=F Damp=F + DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.352255645028 IErMin= 6 ErrMin= 1.25D-06 + ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-10 BMatP= 3.04D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.155D-02-0.172D-01-0.160D-01 0.192D-02 0.270D+00 0.759D+00 + Coeff: 0.155D-02-0.172D-01-0.160D-01 0.192D-02 0.270D+00 0.759D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.20D-07 MaxDP=5.75D-06 DE=-5.30D-09 OVMax= 1.43D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 5.96D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.31D+00 + CP: 1.12D+00 + E= -210.352255645835 Delta-E= -0.000000000807 Rises=F Damp=F + DIIS: error= 5.14D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.352255645835 IErMin= 7 ErrMin= 5.14D-07 + ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.56D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.434D-04 0.430D-02-0.486D-02-0.467D-01-0.439D-01 0.316D+00 + Coeff-Com: 0.775D+00 + Coeff: -0.434D-04 0.430D-02-0.486D-02-0.467D-01-0.439D-01 0.316D+00 + Coeff: 0.775D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.06D-08 MaxDP=2.67D-06 DE=-8.07D-10 OVMax= 9.08D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.04D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.28D+00 1.38D+00 + CP: 1.30D+00 1.07D+00 + E= -210.352255646031 Delta-E= -0.000000000196 Rises=F Damp=F + DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.352255646031 IErMin= 8 ErrMin= 1.93D-07 + ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-11 BMatP= 1.05D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.305D-03 0.495D-02 0.144D-02-0.174D-01-0.694D-01-0.236D-01 + Coeff-Com: 0.286D+00 0.818D+00 + Coeff: -0.305D-03 0.495D-02 0.144D-02-0.174D-01-0.694D-01-0.236D-01 + Coeff: 0.286D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.66D-08 MaxDP=1.02D-06 DE=-1.96D-10 OVMax= 5.29D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.29D+00 1.40D+00 + CP: 1.36D+00 1.28D+00 1.26D+00 + E= -210.352255646069 Delta-E= -0.000000000038 Rises=F Damp=F + DIIS: error= 8.00D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.352255646069 IErMin= 9 ErrMin= 8.00D-08 + ErrMax= 8.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.56D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.289D-05-0.604D-03 0.868D-03 0.771D-02 0.239D-02-0.535D-01 + Coeff-Com: -0.106D+00 0.395D-01 0.111D+01 + Coeff: 0.289D-05-0.604D-03 0.868D-03 0.771D-02 0.239D-02-0.535D-01 + Coeff: -0.106D+00 0.395D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.18D-08 MaxDP=4.78D-07 DE=-3.77D-11 OVMax= 2.59D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.29D+00 1.41D+00 + CP: 1.37D+00 1.35D+00 1.53D+00 1.40D+00 + E= -210.352255646070 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.352255646070 IErMin=10 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-14 BMatP= 1.29D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.331D-04-0.651D-03-0.424D-04 0.320D-02 0.735D-02-0.535D-02 + Coeff-Com: -0.446D-01-0.749D-01 0.168D+00 0.947D+00 + Coeff: 0.331D-04-0.651D-03-0.424D-04 0.320D-02 0.735D-02-0.535D-02 + Coeff: -0.446D-01-0.749D-01 0.168D+00 0.947D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.58D-09 MaxDP=1.65D-07 DE=-1.19D-12 OVMax= 6.22D-07 + + SCF Done: E(RwB97XD) = -210.352255646 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096197795330D+02 PE=-7.439163980760D+02 EE= 1.980087603410D+02 + Leave Link 502 at Thu Aug 8 22:33:59 2024, MaxMem= 939524096 cpu: 450.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19370618D+02 + + Leave Link 801 at Thu Aug 8 22:33:59 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:34:00 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:34:00 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:34:50 2024, MaxMem= 939524096 cpu: 498.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.64D-02 1.00D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.73D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.58D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.76D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.45D-08 5.45D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.77D-10 2.93D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.94D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.77D-14 2.26D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.05D-16 3.50D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 1978.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:38:11 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:40:24 2024, MaxMem= 939524096 cpu: 1325.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.31131183D-01 6.65119672D-03-4.73561752D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011632708 0.000629247 0.000721948 + 2 1 0.001194098 0.000141500 0.000096323 + 3 1 0.000545876 -0.000112744 0.000077984 + 4 7 0.014806419 0.000769758 -0.000679775 + 5 1 0.000691513 -0.000079726 -0.000099361 + 6 1 -0.001287471 -0.000080820 0.000963984 + 7 6 -0.013097992 -0.000602608 0.000380063 + 8 1 -0.000346360 0.000130042 -0.000273274 + 9 1 -0.001986797 -0.000481613 -0.000655843 + 10 8 -0.011388788 -0.000911599 0.000852780 + 11 1 -0.000763206 0.000598562 -0.001384829 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014806419 RMS 0.004513913 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.178136D+00 + 2 -0.121649D+00 0.898384D+00 + 3 -0.249853D-01 -0.218434D-01 0.638599D+00 + 4 -0.440510D-01 0.569988D-02 -0.398645D-02 0.292843D-01 + 5 0.532353D-02 -0.109037D+00 0.100699D+00 -0.100642D-01 0.132241D+00 + 6 -0.456261D-02 0.106595D+00 -0.272377D+00 0.656307D-02 -0.122641D+00 + 7 -0.548394D-01 0.188076D-01 0.301536D-01 0.787476D-02 0.297848D-03 + 8 0.176780D-01 -0.114879D+00 -0.965644D-01 -0.106850D-02 0.877319D-02 + 9 0.295377D-01 -0.100796D+00 -0.251020D+00 0.392723D-02 -0.133728D-01 + 10 -0.648917D-01 0.878074D-01 0.780422D-02 -0.753292D-02 0.164603D-02 + 11 0.966840D-01 -0.644252D+00 -0.297261D-01 0.171378D-02 -0.271161D-01 + 12 -0.473362D-03 0.307242D-01 -0.115189D+00 -0.483806D-02 0.334478D-01 + 13 0.292033D-02 0.569653D-02 -0.610469D-02 0.173150D-01 0.344423D-02 + 14 0.242823D-02 -0.297361D-01 0.482297D-01 0.353656D-02 -0.487884D-02 + 15 0.257202D-02 -0.137987D-01 -0.534583D-02 0.582765D-04 0.194194D-02 + 16 0.466022D-03 0.111661D-01 -0.308344D-03 -0.324856D-03 -0.387502D-03 + 17 0.201698D-02 0.384956D-03 -0.845851D-03 -0.523700D-03 -0.152756D-03 + 18 -0.596627D-05 0.477755D-04 0.169094D-03 -0.124330D-03 0.178852D-03 + 19 -0.538465D-02 -0.283679D-02 0.706793D-03 -0.112123D-03 0.769116D-04 + 20 -0.487783D-02 -0.100442D-01 -0.655072D-03 0.190385D-02 0.000000D+00 + 21 -0.952747D-03 -0.362635D-02 0.483857D-03 0.914388D-04 0.122939D-03 + 22 0.649504D-03 0.111949D-02 -0.393127D-04 -0.415774D-03 -0.103203D-03 + 23 -0.684378D-04 0.133959D-03 0.252592D-03 -0.135700D-03 0.232362D-05 + 24 0.168116D-04 -0.869870D-04 -0.325816D-04 0.405093D-04 -0.857488D-04 + 25 0.603811D-03 0.102792D-02 0.412225D-03 -0.209873D-03 0.365246D-04 + 26 -0.161545D-03 0.126167D-03 -0.276550D-03 -0.656066D-04 0.150336D-04 + 27 0.229526D-03 0.104389D-02 0.107540D-03 -0.132181D-03 -0.194015D-04 + 28 -0.165857D-01 -0.160701D-01 -0.213383D-02 0.157883D-02 0.745362D-04 + 29 0.844910D-02 0.471394D-02 0.576812D-03 -0.175385D-02 0.746657D-04 + 30 0.195145D-02 0.164973D-02 -0.258551D-02 -0.444333D-03 -0.335359D-03 + 31 0.297638D-02 0.923076D-02 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-0.395961D-03 -0.615135D-03 0.426607D-03 -0.808660D-04 -0.396635D-03 + 26 0.314248D-03 -0.101429D-03 0.388176D-03 -0.102725D-03 -0.216177D-03 + 27 -0.648871D-03 -0.112594D-03 -0.199162D-03 -0.957307D-04 -0.729969D-04 + 28 0.695606D-02 0.261505D-03 -0.452157D-03 0.497581D-03 -0.106364D-03 + 29 -0.674298D-02 -0.150935D-02 0.687877D-03 -0.880084D-03 -0.896109D-03 + 30 -0.229171D-02 0.206806D-02 -0.349066D-03 -0.549265D-03 -0.198841D-03 + 31 -0.139164D-01 -0.828145D-03 0.668884D-03 -0.545379D-03 -0.304751D-03 + 32 -0.144516D-02 0.139083D-03 -0.237236D-03 -0.528617D-03 0.324374D-03 + 33 0.688655D-03 -0.235106D-02 -0.162535D-03 0.555574D-03 -0.385928D-04 + 16 17 18 19 20 + 16 0.260629D+00 + 17 0.118606D+00 0.134611D+00 + 18 0.489519D-01 0.315627D-01 0.612071D-01 + 19 -0.235396D+00 -0.102947D+00 -0.488912D-01 0.608215D+00 + 20 -0.111729D+00 -0.113400D+00 -0.276275D-01 0.116535D-01 0.490252D+00 + 21 -0.479510D-01 -0.254082D-01 -0.627241D-01 0.106537D-02 -0.580251D-02 + 22 -0.822685D-02 0.916716D-02 -0.243962D-01 -0.951737D-01 0.324076D-01 + 23 -0.422177D-02 0.768581D-02 -0.132848D-01 0.292689D-01 -0.704996D-01 + 24 -0.313021D-03 0.149409D-02 -0.444948D-02 -0.875029D-01 0.693244D-01 + 25 -0.161663D-01 0.188015D-02 0.226821D-01 -0.155197D+00 0.175697D-01 + 26 -0.842147D-02 0.332901D-02 0.127829D-01 0.102355D-01 -0.452438D-01 + 27 -0.534996D-02 0.129349D-02 0.646192D-02 0.128269D+00 -0.183713D-01 + 28 0.137694D-01 -0.234254D-01 -0.474346D-03 -0.100376D+00 0.471014D-01 + 29 -0.366401D-03 -0.339999D-01 -0.318650D-02 0.491094D-02 -0.243422D+00 + 30 0.143156D-02 -0.881878D-02 -0.904520D-03 0.933451D-03 -0.170454D-01 + 31 -0.654648D-02 -0.453091D-02 -0.951332D-03 -0.272697D-02 0.127058D-01 + 32 0.148121D-02 0.238218D-02 -0.191914D-03 0.429930D-01 -0.144676D-01 + 33 0.727815D-03 0.350561D-03 0.169203D-02 0.497290D-02 -0.904917D-03 + 21 22 23 24 25 + 21 0.567689D+00 + 22 -0.869201D-01 0.952276D-01 + 23 0.654927D-01 -0.431805D-01 0.947426D-01 + 24 -0.238426D+00 0.967559D-01 -0.786347D-01 0.250087D+00 + 25 0.127335D+00 0.964517D-02 -0.180202D-02 -0.115754D-01 0.164763D+00 + 26 -0.130221D-01 -0.703467D-02 0.268486D-02 0.629410D-02 -0.254780D-01 + 27 -0.205019D+00 0.185803D-01 -0.643411D-03 -0.207788D-01 -0.141606D+00 + 28 0.573219D-02 -0.138235D-03 0.215230D-01 0.191349D-02 -0.247645D-02 + 29 -0.148799D-01 0.721620D-02 -0.315187D-01 0.211037D-02 0.605501D-02 + 30 -0.580745D-01 -0.271527D-02 0.236102D-01 0.138835D-01 0.223240D-02 + 31 0.420330D-02 -0.111942D-02 -0.125164D-02 0.137033D-02 -0.100237D-02 + 32 -0.510379D-02 0.126310D-02 -0.336703D-02 -0.585985D-03 0.121051D-02 + 33 -0.603715D-02 -0.121748D-02 0.314919D-02 -0.455746D-03 0.157053D-02 + 26 27 28 29 30 + 26 0.646879D-01 + 27 0.248106D-01 0.215209D+00 + 28 0.316878D-01 0.231423D-02 0.625897D+00 + 29 -0.208955D-01 -0.794066D-02 -0.117285D+00 0.380031D+00 + 30 -0.258078D-01 0.533676D-02 -0.517947D-01 0.375673D-01 0.327022D-01 + 31 -0.712156D-03 -0.291616D-02 -0.515524D+00 0.913022D-01 0.482480D-01 + 32 -0.497220D-02 0.551915D-03 0.487987D-01 -0.477884D-01 -0.849903D-02 + 33 -0.460318D-02 -0.112865D-02 0.442667D-01 -0.120027D-01 0.584790D-02 + 31 32 33 + 31 0.528778D+00 + 32 -0.918434D-01 0.660022D-01 + 33 -0.478505D-01 0.134165D-01 -0.726033D-03 + Leave Link 716 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 38 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000008415 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 46 + Maximum DWI gradient std dev = 0.000676913 at pt 47 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.352256 + Old End Point Energy = -210.352256 + Corrected End Point Energy = -210.352256 + Predictor End-Start Dist. = 0.077121 + Old End-Start Dist. = 0.077121 + New End-Start Dist. = 0.077120 + New End-Old End Dist. = 0.000045 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 38 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.523805 -0.466756 0.044435 + 2 1 1.555753 -1.013179 0.985353 + 3 1 1.674811 -1.044568 -0.871736 + 4 7 1.329817 0.781462 0.070748 + 5 1 1.320823 1.175407 -0.869273 + 6 1 -0.544484 1.128663 0.280360 + 7 6 -1.442918 0.562759 0.046811 + 8 1 -1.889987 0.966836 -0.865404 + 9 1 -2.133930 0.717252 0.876324 + 10 8 -1.206748 -0.816044 -0.090119 + 11 1 -0.271087 -0.980199 -0.174825 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.91720 + # OF POINTS ALONG THE PATH = 38 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 39 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.528830 -0.466483 0.044750 + 2 1 0 1.561871 -1.012452 0.985850 + 3 1 0 1.677703 -1.045141 -0.871330 + 4 7 0 1.335268 0.781743 0.070494 + 5 1 0 1.324398 1.175007 -0.869790 + 6 1 0 -0.551070 1.128241 0.285385 + 7 6 0 -1.448550 0.562496 0.046971 + 8 1 0 -1.891693 0.967544 -0.866837 + 9 1 0 -2.144171 0.714775 0.872940 + 10 8 0 -1.210447 -0.816336 -0.089822 + 11 1 0 -0.274948 -0.977155 -0.182250 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088505 0.000000 + 3 H 1.093715 1.861076 0.000000 + 4 N 1.263407 2.026910 2.083698 0.000000 + 5 H 1.890149 2.878328 2.248084 1.019268 0.000000 + 6 H 2.631926 3.088323 3.320995 1.929899 2.203179 + 7 C 3.150173 3.524853 3.633350 2.792538 2.984101 + 8 H 3.819346 4.390893 4.097745 3.365471 3.222777 + 9 H 3.946163 4.090331 4.554832 3.571400 3.908950 + 10 O 2.764804 2.980147 3.000753 3.010020 3.316510 + 11 H 1.888367 2.177064 2.071787 2.397999 2.768108 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087372 0.000000 + 8 H 1.775024 1.093382 0.000000 + 9 H 1.747611 1.090551 1.776080 0.000000 + 10 O 2.087327 1.405909 2.061572 2.035448 0.000000 + 11 H 2.174309 1.949463 2.619996 2.733138 0.953711 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7630936 4.1364456 3.3639450 + Leave Link 202 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.7693752776 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039514606 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.7654238170 Hartrees. + Leave Link 301 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:40:25 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000271 0.000014 -0.000193 + Rot= 1.000000 -0.000112 0.000066 -0.000058 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.430097040770 + Leave Link 401 at Thu Aug 8 22:40:27 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.352827150323 + DIIS: error= 3.17D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.352827150323 IErMin= 1 ErrMin= 3.17D-04 + ErrMax= 3.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-05 BMatP= 2.79D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.17D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.84D-05 MaxDP=8.97D-04 OVMax= 1.64D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.84D-05 CP: 1.00D+00 + E= -210.352852028775 Delta-E= -0.000024878452 Rises=F Damp=F + DIIS: error= 3.42D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.352852028775 IErMin= 2 ErrMin= 3.42D-05 + ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.79D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.581D-01 0.106D+01 + Coeff: -0.581D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.25D-06 MaxDP=2.44D-04 DE=-2.49D-05 OVMax= 5.04D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.36D-06 CP: 1.00D+00 1.16D+00 + E= -210.352853200451 Delta-E= -0.000001171676 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.352853200451 IErMin= 3 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-07 BMatP= 9.34D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.492D-01 0.470D+00 0.579D+00 + Coeff: -0.492D-01 0.470D+00 0.579D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.79D-06 MaxDP=1.35D-04 DE=-1.17D-06 OVMax= 2.15D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.52D-06 CP: 1.00D+00 1.18D+00 8.72D-01 + E= -210.352853611272 Delta-E= -0.000000410822 Rises=F Damp=F + DIIS: error= 9.22D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.352853611272 IErMin= 4 ErrMin= 9.22D-06 + ErrMax= 9.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-08 BMatP= 5.53D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-02-0.560D-01 0.159D+00 0.898D+00 + Coeff: -0.197D-02-0.560D-01 0.159D+00 0.898D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.72D-07 MaxDP=3.53D-05 DE=-4.11D-07 OVMax= 1.02D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.27D-07 CP: 1.00D+00 1.20D+00 1.02D+00 1.13D+00 + E= -210.352853663401 Delta-E= -0.000000052128 Rises=F Damp=F + DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.352853663401 IErMin= 5 ErrMin= 3.02D-06 + ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 3.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.351D-02-0.595D-01 0.606D-03 0.263D+00 0.793D+00 + Coeff: 0.351D-02-0.595D-01 0.606D-03 0.263D+00 0.793D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.11D-07 MaxDP=1.49D-05 DE=-5.21D-08 OVMax= 3.69D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.88D-07 CP: 1.00D+00 1.20D+00 1.05D+00 1.23D+00 1.16D+00 + E= -210.352853668617 Delta-E= -0.000000005217 Rises=F Damp=F + DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.352853668617 IErMin= 6 ErrMin= 1.22D-06 + ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-10 BMatP= 3.07D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.175D-01-0.159D-01 0.381D-02 0.281D+00 0.747D+00 + Coeff: 0.156D-02-0.175D-01-0.159D-01 0.381D-02 0.281D+00 0.747D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.22D-07 MaxDP=6.17D-06 DE=-5.22D-09 OVMax= 1.40D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.00D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.26D+00 1.32D+00 + CP: 1.11D+00 + E= -210.352853669430 Delta-E= -0.000000000812 Rises=F Damp=F + DIIS: error= 5.12D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.352853669430 IErMin= 7 ErrMin= 5.12D-07 + ErrMax= 5.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 4.82D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.257D-04 0.388D-02-0.527D-02-0.448D-01-0.393D-01 0.307D+00 + Coeff-Com: 0.779D+00 + Coeff: -0.257D-04 0.388D-02-0.527D-02-0.448D-01-0.393D-01 0.307D+00 + Coeff: 0.779D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.12D-08 MaxDP=2.96D-06 DE=-8.12D-10 OVMax= 8.87D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.99D-08 CP: 1.00D+00 1.21D+00 1.06D+00 1.27D+00 1.39D+00 + CP: 1.29D+00 1.07D+00 + E= -210.352853669618 Delta-E= -0.000000000188 Rises=F Damp=F + DIIS: error= 1.90D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.352853669618 IErMin= 8 ErrMin= 1.90D-07 + ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 1.03D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-03 0.475D-02 0.125D-02-0.168D-01-0.680D-01-0.235D-01 + Coeff-Com: 0.283D+00 0.820D+00 + Coeff: -0.293D-03 0.475D-02 0.125D-02-0.168D-01-0.680D-01-0.235D-01 + Coeff: 0.283D+00 0.820D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.63D-08 MaxDP=9.75D-07 DE=-1.88D-10 OVMax= 5.15D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.25D-08 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.41D+00 + CP: 1.35D+00 1.27D+00 1.26D+00 + E= -210.352853669658 Delta-E= -0.000000000040 Rises=F Damp=F + DIIS: error= 8.18D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.352853669658 IErMin= 9 ErrMin= 8.18D-08 + ErrMax= 8.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 1.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.819D-06-0.544D-03 0.928D-03 0.735D-02 0.178D-02-0.512D-01 + Coeff-Com: -0.106D+00 0.357D-01 0.111D+01 + Coeff: 0.819D-06-0.544D-03 0.928D-03 0.735D-02 0.178D-02-0.512D-01 + Coeff: -0.106D+00 0.357D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.15D-08 MaxDP=4.64D-07 DE=-4.00D-11 OVMax= 2.56D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.48D-09 CP: 1.00D+00 1.20D+00 1.06D+00 1.27D+00 1.41D+00 + CP: 1.36D+00 1.34D+00 1.53D+00 1.40D+00 + E= -210.352853669663 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.352853669663 IErMin=10 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-14 BMatP= 1.25D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-04-0.621D-03-0.177D-04 0.303D-02 0.716D-02-0.457D-02 + Coeff-Com: -0.436D-01-0.773D-01 0.158D+00 0.957D+00 + Coeff: 0.320D-04-0.621D-03-0.177D-04 0.303D-02 0.716D-02-0.457D-02 + Coeff: -0.436D-01-0.773D-01 0.158D+00 0.957D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.61D-09 MaxDP=1.67D-07 DE=-4.77D-12 OVMax= 6.37D-07 + + SCF Done: E(RwB97XD) = -210.352853670 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096158534923D+02 PE=-7.435740218974D+02 EE= 1.978398909183D+02 + Leave Link 502 at Thu Aug 8 22:41:14 2024, MaxMem= 939524096 cpu: 460.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19332759D+02 + + Leave Link 801 at Thu Aug 8 22:41:14 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:41:15 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:41:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:42:06 2024, MaxMem= 939524096 cpu: 513.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.63D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.59D-02 6.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.62D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.75D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.47D-08 5.42D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.95D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.91D-12 2.26D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.74D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.27D-16 3.26D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 2006.4 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:45:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 1334.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.29825516D-01 5.89041228D-03-4.77369750D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.011282457 0.000612588 0.000711493 + 2 1 0.001150203 0.000137268 0.000093748 + 3 1 0.000560938 -0.000105117 0.000080175 + 4 7 0.014203424 0.000733725 -0.000679918 + 5 1 0.000678573 -0.000074670 -0.000095753 + 6 1 -0.001240509 -0.000085756 0.000958004 + 7 6 -0.012599359 -0.000594631 0.000355586 + 8 1 -0.000304388 0.000138016 -0.000267724 + 9 1 -0.001923557 -0.000468249 -0.000651827 + 10 8 -0.011041809 -0.000868373 0.000947907 + 11 1 -0.000765972 0.000575199 -0.001451692 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.014203424 RMS 0.004355024 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177834D+00 + 2 -0.121272D+00 0.898973D+00 + 3 -0.239424D-01 -0.220525D-01 0.638808D+00 + 4 -0.441588D-01 0.573850D-02 -0.424487D-02 0.292388D-01 + 5 0.541571D-02 -0.108995D+00 0.100680D+00 -0.101952D-01 0.132175D+00 + 6 -0.486740D-02 0.106571D+00 -0.272544D+00 0.684216D-02 -0.122599D+00 + 7 -0.548203D-01 0.186102D-01 0.296617D-01 0.791874D-02 0.283849D-03 + 8 0.174483D-01 -0.114988D+00 -0.966450D-01 -0.102422D-02 0.877262D-02 + 9 0.290256D-01 -0.100847D+00 -0.250837D+00 0.386880D-02 -0.134073D-01 + 10 -0.646535D-01 0.879258D-01 0.758951D-02 -0.758039D-02 0.167727D-02 + 11 0.964720D-01 -0.644865D+00 -0.294532D-01 0.175975D-02 -0.270863D-01 + 12 -0.651602D-03 0.309370D-01 -0.115219D+00 -0.484939D-02 0.334631D-01 + 13 0.290388D-02 0.566629D-02 -0.613680D-02 0.173496D-01 0.343630D-02 + 14 0.251416D-02 -0.297256D-01 0.482501D-01 0.353954D-02 -0.487612D-02 + 15 0.255751D-02 -0.138101D-01 -0.538153D-02 0.465845D-04 0.194435D-02 + 16 0.448151D-03 0.107275D-01 -0.288119D-03 -0.316051D-03 -0.375225D-03 + 17 0.194762D-02 0.339156D-03 -0.832189D-03 -0.505053D-03 -0.147887D-03 + 18 -0.128957D-04 0.329285D-04 0.172362D-03 -0.121037D-03 0.177322D-03 + 19 -0.514353D-02 -0.268964D-02 0.706849D-03 -0.109625D-03 0.778780D-04 + 20 -0.476134D-02 -0.965031D-02 -0.645407D-03 0.184498D-02 -0.594136D-05 + 21 -0.944202D-03 -0.352448D-02 0.444786D-03 0.984583D-04 0.119683D-03 + 22 0.633077D-03 0.106839D-02 -0.348308D-04 -0.399454D-03 -0.100801D-03 + 23 -0.704572D-04 0.120315D-03 0.245609D-03 -0.133253D-03 0.172667D-05 + 24 0.193790D-04 -0.752376D-04 -0.321965D-04 0.367021D-04 -0.852424D-04 + 25 0.592680D-03 0.964683D-03 0.405000D-03 -0.202939D-03 0.367553D-04 + 26 -0.159019D-03 0.108090D-03 -0.272825D-03 -0.658023D-04 0.157065D-04 + 27 0.230885D-03 0.101748D-02 0.110661D-03 -0.130076D-03 -0.186097D-04 + 28 -0.160179D-01 -0.155701D-01 -0.213256D-02 0.151110D-02 0.649055D-04 + 29 0.818206D-02 0.445699D-02 0.552430D-03 -0.169425D-02 0.745982D-04 + 30 0.199576D-02 0.163857D-02 -0.252846D-02 -0.420922D-03 -0.322345D-03 + 31 0.238261D-02 0.883078D-02 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-0.356778D-03 -0.603669D-03 0.425030D-03 -0.780211D-04 -0.386165D-03 + 26 0.321317D-03 -0.995236D-04 0.387945D-03 -0.102910D-03 -0.212502D-03 + 27 -0.626874D-03 -0.118854D-03 -0.190840D-03 -0.953304D-04 -0.724592D-04 + 28 0.676836D-02 0.255341D-03 -0.447492D-03 0.491565D-03 -0.999601D-04 + 29 -0.641389D-02 -0.147078D-02 0.702136D-03 -0.866967D-03 -0.875969D-03 + 30 -0.230267D-02 0.201407D-02 -0.341103D-03 -0.545033D-03 -0.196543D-03 + 31 -0.135590D-01 -0.750201D-03 0.674103D-03 -0.542337D-03 -0.297592D-03 + 32 -0.149511D-02 0.144740D-03 -0.259877D-03 -0.527235D-03 0.323307D-03 + 33 0.717849D-03 -0.230772D-02 -0.148333D-03 0.554606D-03 -0.308660D-04 + 16 17 18 19 20 + 16 0.260801D+00 + 17 0.118166D+00 0.134551D+00 + 18 0.500715D-01 0.321903D-01 0.619164D-01 + 19 -0.235316D+00 -0.102610D+00 -0.497996D-01 0.608304D+00 + 20 -0.111554D+00 -0.113230D+00 -0.281470D-01 0.118956D-01 0.490052D+00 + 21 -0.489689D-01 -0.259495D-01 -0.634278D-01 0.539297D-03 -0.575002D-02 + 22 -0.814622D-02 0.916294D-02 -0.244165D-01 -0.944562D-01 0.320488D-01 + 23 -0.419412D-02 0.770317D-02 -0.132919D-01 0.290334D-01 -0.707009D-01 + 24 -0.359643D-03 0.155749D-02 -0.458822D-02 -0.867177D-01 0.695015D-01 + 25 -0.162011D-01 0.185950D-02 0.225190D-01 -0.156790D+00 0.173425D-01 + 26 -0.848141D-02 0.330225D-02 0.127543D-01 0.995205D-02 -0.452509D-01 + 27 -0.548975D-02 0.130712D-02 0.659939D-02 0.128627D+00 -0.180475D-01 + 28 0.137064D-01 -0.233939D-01 -0.417521D-03 -0.100238D+00 0.473855D-01 + 29 -0.193563D-04 -0.340434D-01 -0.325397D-02 0.491001D-02 -0.243336D+00 + 30 0.150134D-02 -0.902014D-02 -0.844213D-03 0.120495D-02 -0.170346D-01 + 31 -0.630031D-02 -0.441514D-02 -0.939208D-03 -0.315918D-02 0.122581D-01 + 32 0.139761D-02 0.235469D-02 -0.208143D-03 0.430805D-01 -0.143784D-01 + 33 0.783116D-03 0.386274D-03 0.166438D-02 0.500625D-02 -0.913412D-03 + 21 22 23 24 25 + 21 0.567804D+00 + 22 -0.861805D-01 0.943921D-01 + 23 0.657179D-01 -0.428468D-01 0.948975D-01 + 24 -0.238852D+00 0.959310D-01 -0.789185D-01 0.250597D+00 + 25 0.127652D+00 0.962834D-02 -0.177168D-02 -0.114307D-01 0.166489D+00 + 26 -0.126314D-01 -0.708198D-02 0.267575D-02 0.629464D-02 -0.252933D-01 + 27 -0.203896D+00 0.187176D-01 -0.614897D-03 -0.207505D-01 -0.141941D+00 + 28 0.607200D-02 -0.130271D-03 0.213126D-01 0.187466D-02 -0.260940D-02 + 29 -0.145854D-01 0.732346D-02 -0.315561D-01 0.211877D-02 0.609969D-02 + 30 -0.581692D-01 -0.275368D-02 0.237018D-01 0.139031D-01 0.225986D-02 + 31 0.420378D-02 -0.108610D-02 -0.120640D-02 0.133359D-02 -0.931579D-03 + 32 -0.553177D-02 0.124763D-02 -0.328425D-02 -0.554739D-03 0.121743D-02 + 33 -0.598751D-02 -0.122019D-02 0.309715D-02 -0.442481D-03 0.156415D-02 + 26 27 28 29 30 + 26 0.645739D-01 + 27 0.243296D-01 0.213986D+00 + 28 0.318694D-01 0.231778D-02 0.625802D+00 + 29 -0.206575D-01 -0.781795D-02 -0.116019D+00 0.379315D+00 + 30 -0.257178D-01 0.524796D-02 -0.566103D-01 0.376558D-01 0.338667D-01 + 31 -0.680990D-03 -0.291504D-02 -0.516100D+00 0.898318D-01 0.527104D-01 + 32 -0.504454D-02 0.547004D-03 0.469555D-01 -0.474014D-01 -0.857040D-02 + 33 -0.458509D-02 -0.110397D-02 0.487326D-01 -0.124994D-01 0.481280D-02 + 31 32 33 + 31 0.530226D+00 + 32 -0.901279D-01 0.655792D-01 + 33 -0.523694D-01 0.138961D-01 0.315417D-03 + Leave Link 716 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 39 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009030 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000003 at pt 12 + Maximum DWI gradient std dev = 0.000696385 at pt 48 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.352854 + Old End Point Energy = -210.352854 + Corrected End Point Energy = -210.352854 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000044 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 39 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.528830 -0.466483 0.044750 + 2 1 1.561872 -1.012452 0.985850 + 3 1 1.677703 -1.045140 -0.871329 + 4 7 1.335269 0.781743 0.070493 + 5 1 1.324399 1.175007 -0.869789 + 6 1 -0.551072 1.128238 0.285384 + 7 6 -1.448551 0.562496 0.046971 + 8 1 -1.891692 0.967543 -0.866832 + 9 1 -2.144163 0.714775 0.872935 + 10 8 -1.210445 -0.816336 -0.089822 + 11 1 -0.274966 -0.977154 -0.182245 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 2.99432 + # OF POINTS ALONG THE PATH = 39 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 40 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.533861 -0.466208 0.045071 + 2 1 0 1.567950 -1.011725 0.986349 + 3 1 0 1.680764 -1.045691 -0.870898 + 4 7 0 1.340665 0.782021 0.070230 + 5 1 0 1.328023 1.174619 -0.870303 + 6 1 0 -0.557628 1.127762 0.290530 + 7 6 0 -1.454141 0.562229 0.047126 + 8 1 0 -1.893234 0.968315 -0.868283 + 9 1 0 -2.154401 0.712288 0.869464 + 10 8 0 -1.214147 -0.816623 -0.089483 + 11 1 0 -0.278960 -0.974132 -0.190278 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088464 0.000000 + 3 H 1.093792 1.860980 0.000000 + 4 N 1.263342 2.026932 2.083728 0.000000 + 5 H 1.890130 2.878337 2.248156 1.019262 0.000000 + 6 H 2.641083 3.095101 3.329146 1.942057 2.214815 + 7 C 3.160039 3.534474 3.640853 2.803531 2.992847 + 8 H 3.825840 4.397728 4.102401 3.372479 3.227857 + 9 H 3.958756 4.103873 4.563753 3.585961 3.920180 + 10 O 2.773525 2.989237 3.007256 3.017985 3.322251 + 11 H 1.897287 2.190192 2.075785 2.403149 2.768025 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087571 0.000000 + 8 H 1.775419 1.093472 0.000000 + 9 H 1.748561 1.090468 1.775815 0.000000 + 10 O 2.087118 1.406233 2.062448 2.035000 0.000000 + 11 H 2.174119 1.948799 2.615085 2.735752 0.953699 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7642787 4.1085541 3.3456666 + Leave Link 202 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.6005121984 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039556161 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.5965565824 Hartrees. + Leave Link 301 at Thu Aug 8 22:47:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.23D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:47:45 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:47:45 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000265 0.000014 -0.000209 + Rot= 1.000000 -0.000120 0.000068 -0.000057 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.430906440015 + Leave Link 401 at Thu Aug 8 22:47:47 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.353404613628 + DIIS: error= 3.28D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.353404613628 IErMin= 1 ErrMin= 3.28D-04 + ErrMax= 3.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-05 BMatP= 2.99D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.28D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.580 Goal= None Shift= 0.000 + RMSDP=2.96D-05 MaxDP=9.50D-04 OVMax= 1.68D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 2.95D-05 CP: 1.00D+00 + E= -210.353431050673 Delta-E= -0.000026437045 Rises=F Damp=F + DIIS: error= 3.53D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.353431050673 IErMin= 2 ErrMin= 3.53D-05 + ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-07 BMatP= 2.99D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.607D-01 0.106D+01 + Coeff: -0.607D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.44D-06 MaxDP=2.66D-04 DE=-2.64D-05 OVMax= 5.25D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.43D-06 CP: 1.00D+00 1.16D+00 + E= -210.353432266703 Delta-E= -0.000001216029 Rises=F Damp=F + DIIS: error= 2.77D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.353432266703 IErMin= 3 ErrMin= 2.77D-05 + ErrMax= 2.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-07 BMatP= 9.72D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.489D-01 0.467D+00 0.582D+00 + Coeff: -0.489D-01 0.467D+00 0.582D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.82D-06 MaxDP=1.35D-04 DE=-1.22D-06 OVMax= 2.12D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.55D-06 CP: 1.00D+00 1.18D+00 8.77D-01 + E= -210.353432680174 Delta-E= -0.000000413471 Rises=F Damp=F + DIIS: error= 9.57D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.353432680174 IErMin= 4 ErrMin= 9.57D-06 + ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-08 BMatP= 5.58D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-02-0.548D-01 0.167D+00 0.890D+00 + Coeff: -0.187D-02-0.548D-01 0.167D+00 0.890D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.87D-07 MaxDP=3.71D-05 DE=-4.13D-07 OVMax= 9.77D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.36D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.12D+00 + E= -210.353432733710 Delta-E= -0.000000053536 Rises=F Damp=F + DIIS: error= 2.99D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.353432733710 IErMin= 5 ErrMin= 2.99D-06 + ErrMax= 2.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.13D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.343D-02-0.582D-01 0.391D-02 0.260D+00 0.791D+00 + Coeff: 0.343D-02-0.582D-01 0.391D-02 0.260D+00 0.791D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.16D-07 MaxDP=1.58D-05 DE=-5.35D-08 OVMax= 3.50D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.92D-07 CP: 1.00D+00 1.20D+00 1.06D+00 1.22D+00 1.16D+00 + E= -210.353432738852 Delta-E= -0.000000005142 Rises=F Damp=F + DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.353432738852 IErMin= 6 ErrMin= 1.18D-06 + ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-10 BMatP= 3.12D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.156D-02-0.178D-01-0.156D-01 0.587D-02 0.291D+00 0.735D+00 + Coeff: 0.156D-02-0.178D-01-0.156D-01 0.587D-02 0.291D+00 0.735D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.23D-07 MaxDP=6.62D-06 DE=-5.14D-09 OVMax= 1.36D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.05D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.32D+00 + CP: 1.11D+00 + E= -210.353432739668 Delta-E= -0.000000000816 Rises=F Damp=F + DIIS: error= 5.05D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.353432739668 IErMin= 7 ErrMin= 5.05D-07 + ErrMax= 5.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 5.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.463D-05 0.341D-02-0.566D-02-0.428D-01-0.337D-01 0.297D+00 + Coeff-Com: 0.782D+00 + Coeff: -0.463D-05 0.341D-02-0.566D-02-0.428D-01-0.337D-01 0.297D+00 + Coeff: 0.782D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.18D-08 MaxDP=3.27D-06 DE=-8.16D-10 OVMax= 8.52D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.93D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.25D+00 1.39D+00 + CP: 1.28D+00 1.07D+00 + E= -210.353432739854 Delta-E= -0.000000000185 Rises=F Damp=F + DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.353432739854 IErMin= 8 ErrMin= 1.91D-07 + ErrMax= 1.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.01D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.279D-03 0.452D-02 0.103D-02-0.161D-01-0.660D-01-0.230D-01 + Coeff-Com: 0.280D+00 0.819D+00 + Coeff: -0.279D-03 0.452D-02 0.103D-02-0.161D-01-0.660D-01-0.230D-01 + Coeff: 0.280D+00 0.819D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.60D-08 MaxDP=1.01D-06 DE=-1.85D-10 OVMax= 4.93D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.23D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.26D+00 1.41D+00 + CP: 1.34D+00 1.26D+00 1.26D+00 + E= -210.353432739887 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.33D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.353432739887 IErMin= 9 ErrMin= 8.33D-08 + ErrMax= 8.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 1.44D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.176D-05-0.471D-03 0.977D-03 0.691D-02 0.106D-02-0.486D-01 + Coeff-Com: -0.104D+00 0.321D-01 0.111D+01 + Coeff: -0.176D-05-0.471D-03 0.977D-03 0.691D-02 0.106D-02-0.486D-01 + Coeff: -0.104D+00 0.321D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.11D-08 MaxDP=4.43D-07 DE=-3.30D-11 OVMax= 2.49D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.35D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.26D+00 1.42D+00 + CP: 1.35D+00 1.32D+00 1.52D+00 1.40D+00 + E= -210.353432739900 Delta-E= -0.000000000013 Rises=F Damp=F + DIIS: error= 1.75D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.353432739900 IErMin=10 ErrMin= 1.75D-08 + ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.76D-14 BMatP= 1.19D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.307D-04-0.589D-03 0.531D-05 0.284D-02 0.691D-02-0.373D-02 + Coeff-Com: -0.425D-01-0.800D-01 0.146D+00 0.971D+00 + Coeff: 0.307D-04-0.589D-03 0.531D-05 0.284D-02 0.691D-02-0.373D-02 + Coeff: -0.425D-01-0.800D-01 0.146D+00 0.971D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.63D-09 MaxDP=1.65D-07 DE=-1.32D-11 OVMax= 6.58D-07 + + SCF Done: E(RwB97XD) = -210.353432740 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0035 + KE= 2.096119664971D+02 PE=-7.432344015667D+02 EE= 1.976724457473D+02 + Leave Link 502 at Thu Aug 8 22:48:31 2024, MaxMem= 939524096 cpu: 429.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19293122D+02 + + Leave Link 801 at Thu Aug 8 22:48:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:48:32 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:48:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:49:21 2024, MaxMem= 939524096 cpu: 492.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.62D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-02 6.76D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.65D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.73D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.49D-08 5.39D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.76D-10 2.96D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.89D-12 2.27D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.73D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.36D-16 3.07D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.00D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 1926.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:52:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 1293.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.28460453D-01 5.11222180D-03-4.81470463D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010933199 0.000596136 0.000701989 + 2 1 0.001105002 0.000132823 0.000091249 + 3 1 0.000573914 -0.000097898 0.000082101 + 4 7 0.013603734 0.000701167 -0.000678451 + 5 1 0.000666303 -0.000070152 -0.000092557 + 6 1 -0.001189741 -0.000095008 0.000947934 + 7 6 -0.012107876 -0.000578919 0.000334444 + 8 1 -0.000264789 0.000144751 -0.000261840 + 9 1 -0.001861389 -0.000455352 -0.000647512 + 10 8 -0.010687704 -0.000832070 0.001041304 + 11 1 -0.000770651 0.000554523 -0.001518661 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013603734 RMS 0.004196968 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177614D+00 + 2 -0.120905D+00 0.899541D+00 + 3 -0.229422D-01 -0.222801D-01 0.639013D+00 + 4 -0.442648D-01 0.577310D-02 -0.448997D-02 0.291925D-01 + 5 0.550232D-02 -0.108956D+00 0.100666D+00 -0.103206D-01 0.132111D+00 + 6 -0.515973D-02 0.106554D+00 -0.272715D+00 0.710585D-02 -0.122560D+00 + 7 -0.548084D-01 0.184327D-01 0.292042D-01 0.796098D-02 0.270307D-03 + 8 0.172333D-01 -0.115090D+00 -0.967182D-01 -0.981711D-03 0.877152D-02 + 9 0.285478D-01 -0.100890D+00 -0.250645D+00 0.381422D-02 -0.134420D-01 + 10 -0.644138D-01 0.880687D-01 0.738410D-02 -0.761458D-02 0.170750D-02 + 11 0.962896D-01 -0.645443D+00 -0.291689D-01 0.180245D-02 -0.270559D-01 + 12 -0.821143D-03 0.311564D-01 -0.115248D+00 -0.486412D-02 0.334773D-01 + 13 0.288751D-02 0.564081D-02 -0.617077D-02 0.173815D-01 0.342959D-02 + 14 0.259505D-02 -0.297136D-01 0.482690D-01 0.354316D-02 -0.487307D-02 + 15 0.254577D-02 -0.138206D-01 -0.541710D-02 0.363357D-04 0.194731D-02 + 16 0.439147D-03 0.102944D-01 -0.261100D-03 -0.317996D-03 -0.364597D-03 + 17 0.188051D-02 0.294674D-03 -0.820531D-03 -0.485536D-03 -0.143095D-03 + 18 -0.176511D-04 0.190956D-04 0.175520D-03 -0.117394D-03 0.175989D-03 + 19 -0.490497D-02 -0.254317D-02 0.708901D-03 -0.105897D-03 0.787561D-04 + 20 -0.463641D-02 -0.926814D-02 -0.637007D-03 0.178850D-02 -0.109153D-04 + 21 -0.932190D-03 -0.342415D-02 0.406600D-03 0.105492D-03 0.116615D-03 + 22 0.616963D-03 0.101961D-02 -0.302965D-04 -0.383711D-03 -0.984932D-04 + 23 -0.739167D-04 0.106776D-03 0.238658D-03 -0.130871D-03 0.117335D-05 + 24 0.220038D-04 -0.637844D-04 -0.317639D-04 0.330357D-04 -0.847625D-04 + 25 0.581627D-03 0.903727D-03 0.398132D-03 -0.196296D-03 0.369581D-04 + 26 -0.158251D-03 0.902257D-04 -0.269270D-03 -0.659928D-04 0.163810D-04 + 27 0.231492D-03 0.991382D-03 0.113764D-03 -0.127991D-03 -0.178340D-04 + 28 -0.154220D-01 -0.150651D-01 -0.213036D-02 0.144221D-02 0.551153D-04 + 29 0.792762D-02 0.421132D-02 0.531684D-03 -0.163628D-02 0.744502D-04 + 30 0.204336D-02 0.163041D-02 -0.247068D-02 -0.398269D-03 -0.309557D-03 + 31 0.167497D-02 0.838058D-02 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-0.792169D-01 0.251106D+00 + 25 0.127952D+00 0.960886D-02 -0.174223D-02 -0.112835D-01 0.168239D+00 + 26 -0.122375D-01 -0.713175D-02 0.266593D-02 0.629541D-02 -0.251007D-01 + 27 -0.202750D+00 0.188561D-01 -0.587613D-03 -0.207162D-01 -0.142257D+00 + 28 0.643002D-02 -0.117704D-03 0.210939D-01 0.183347D-02 -0.274356D-02 + 29 -0.142627D-01 0.742812D-02 -0.316004D-01 0.212865D-02 0.613757D-02 + 30 -0.582773D-01 -0.279070D-02 0.237990D-01 0.139216D-01 0.228806D-02 + 31 0.420236D-02 -0.105536D-02 -0.115966D-02 0.129612D-02 -0.862205D-03 + 32 -0.599326D-02 0.123079D-02 -0.319508D-02 -0.521932D-03 0.122483D-02 + 33 -0.593525D-02 -0.122315D-02 0.304173D-02 -0.427915D-03 0.155485D-02 + 26 27 28 29 30 + 26 0.644631D-01 + 27 0.238490D-01 0.212737D+00 + 28 0.320536D-01 0.232278D-02 0.625507D+00 + 29 -0.204140D-01 -0.769099D-02 -0.114706D+00 0.378660D+00 + 30 -0.256312D-01 0.515390D-02 -0.617987D-01 0.377337D-01 0.352273D-01 + 31 -0.647712D-03 -0.291386D-02 -0.516529D+00 0.883083D-01 0.575108D-01 + 32 -0.511980D-02 0.541658D-03 0.450826D-01 -0.470569D-01 -0.862497D-02 + 33 -0.456397D-02 -0.107661D-02 0.535442D-01 -0.130221D-01 0.359777D-02 + 31 32 33 + 31 0.531745D+00 + 32 -0.883138D-01 0.652322D-01 + 33 -0.571729D-01 0.143982D-01 0.153369D-02 + Leave Link 716 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 40 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000009613 + BS completed in 2 cycles and 112 integration steps. + Maximum DWI energy std dev = 0.000000006 at pt 45 + Maximum DWI gradient std dev = 0.000812809 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.353433 + Old End Point Energy = -210.353433 + Corrected End Point Energy = -210.353433 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000050 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 40 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.533861 -0.466208 0.045070 + 2 1 1.567952 -1.011724 0.986349 + 3 1 1.680764 -1.045691 -0.870897 + 4 7 1.340665 0.782021 0.070230 + 5 1 1.328024 1.174619 -0.870302 + 6 1 -0.557625 1.127758 0.290527 + 7 6 -1.454143 0.562229 0.047126 + 8 1 -1.893233 0.968312 -0.868277 + 9 1 -2.154394 0.712288 0.869458 + 10 8 -1.214146 -0.816623 -0.089483 + 11 1 -0.278981 -0.974130 -0.190272 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.07144 + # OF POINTS ALONG THE PATH = 40 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 41 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.538897 -0.465932 0.045398 + 2 1 0 1.573977 -1.010999 0.986850 + 3 1 0 1.683996 -1.046221 -0.870441 + 4 7 0 1.346002 0.782295 0.069959 + 5 1 0 1.331702 1.174242 -0.870816 + 6 1 0 -0.564123 1.127205 0.295779 + 7 6 0 -1.459691 0.561962 0.047277 + 8 1 0 -1.894612 0.969146 -0.869744 + 9 1 0 -2.164627 0.709790 0.865899 + 10 8 0 -1.217847 -0.816909 -0.089100 + 11 1 0 -0.283119 -0.971119 -0.198949 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088421 0.000000 + 3 H 1.093869 1.860881 0.000000 + 4 N 1.263282 2.026959 2.083761 0.000000 + 5 H 1.890119 2.878350 2.248236 1.019257 0.000000 + 6 H 2.650182 3.101768 3.337347 1.954107 2.226501 + 7 C 3.169873 3.544029 3.648455 2.814423 3.001609 + 8 H 3.832221 4.404432 4.107084 3.379280 3.232827 + 9 H 3.971351 4.117390 4.572783 3.600457 3.931438 + 10 O 2.782249 2.998269 3.013929 3.025900 3.328057 + 11 H 1.906479 2.203751 2.079924 2.408487 2.767965 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.087794 0.000000 + 8 H 1.775846 1.093564 0.000000 + 9 H 1.749538 1.090381 1.775564 0.000000 + 10 O 2.086879 1.406546 2.063349 2.034508 0.000000 + 11 H 2.174093 1.948149 2.609886 2.738508 0.953710 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7654399 4.0810456 3.3276025 + Leave Link 202 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.4329482870 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039596350 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.4289886520 Hartrees. + Leave Link 301 at Thu Aug 8 22:54:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 22:54:48 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 22:54:48 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000258 0.000013 -0.000226 + Rot= 1.000000 -0.000128 0.000069 -0.000055 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.431698609263 + Leave Link 401 at Thu Aug 8 22:54:49 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.353963052869 + DIIS: error= 3.38D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.353963052869 IErMin= 1 ErrMin= 3.38D-04 + ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 3.21D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.579 Goal= None Shift= 0.000 + RMSDP=3.08D-05 MaxDP=1.08D-03 OVMax= 1.78D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.08D-05 CP: 1.00D+00 + E= -210.353991298608 Delta-E= -0.000028245740 Rises=F Damp=F + DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.353991298608 IErMin= 2 ErrMin= 3.63D-05 + ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 3.21D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.630D-01 0.106D+01 + Coeff: -0.630D-01 0.106D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.66D-06 MaxDP=2.88D-04 DE=-2.82D-05 OVMax= 5.49D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.52D-06 CP: 1.00D+00 1.16D+00 + E= -210.353992567529 Delta-E= -0.000001268920 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.353992567529 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-07 BMatP= 1.02D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.486D-01 0.463D+00 0.585D+00 + Coeff: -0.486D-01 0.463D+00 0.585D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.86D-06 MaxDP=1.37D-04 DE=-1.27D-06 OVMax= 2.09D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.58D-06 CP: 1.00D+00 1.19D+00 8.81D-01 + E= -210.353992986320 Delta-E= -0.000000418791 Rises=F Damp=F + DIIS: error= 9.96D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.353992986320 IErMin= 4 ErrMin= 9.96D-06 + ErrMax= 9.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-08 BMatP= 5.66D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.179D-02-0.535D-01 0.175D+00 0.881D+00 + Coeff: -0.179D-02-0.535D-01 0.175D+00 0.881D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.00D-06 MaxDP=3.88D-05 DE=-4.19D-07 OVMax= 9.38D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.48D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.10D+00 + E= -210.353993041720 Delta-E= -0.000000055400 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.353993041720 IErMin= 5 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-09 BMatP= 4.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.334D-02-0.568D-01 0.720D-02 0.258D+00 0.789D+00 + Coeff: 0.334D-02-0.568D-01 0.720D-02 0.258D+00 0.789D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.21D-07 MaxDP=1.67D-05 DE=-5.54D-08 OVMax= 3.31D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 1.96D-07 CP: 1.00D+00 1.20D+00 1.06D+00 1.20D+00 1.16D+00 + E= -210.353993046819 Delta-E= -0.000000005099 Rises=F Damp=F + DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.353993046819 IErMin= 6 ErrMin= 1.14D-06 + ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-10 BMatP= 3.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.181D-01-0.153D-01 0.774D-02 0.300D+00 0.724D+00 + Coeff: 0.157D-02-0.181D-01-0.153D-01 0.774D-02 0.300D+00 0.724D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.26D-07 MaxDP=7.09D-06 DE=-5.10D-09 OVMax= 1.32D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.11D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.23D+00 1.32D+00 + CP: 1.10D+00 + E= -210.353993047642 Delta-E= -0.000000000823 Rises=F Damp=F + DIIS: error= 4.95D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.353993047642 IErMin= 7 ErrMin= 4.95D-07 + ErrMax= 4.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-11 BMatP= 5.44D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.172D-04 0.293D-02-0.601D-02-0.408D-01-0.280D-01 0.288D+00 + Coeff-Com: 0.784D+00 + Coeff: 0.172D-04 0.293D-02-0.601D-02-0.408D-01-0.280D-01 0.288D+00 + Coeff: 0.784D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.25D-08 MaxDP=3.58D-06 DE=-8.23D-10 OVMax= 8.09D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.88D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.39D+00 + CP: 1.27D+00 1.06D+00 + E= -210.353993047816 Delta-E= -0.000000000175 Rises=F Damp=F + DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.353993047816 IErMin= 8 ErrMin= 1.89D-07 + ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 9.81D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.264D-03 0.428D-02 0.804D-03-0.155D-01-0.635D-01-0.220D-01 + Coeff-Com: 0.278D+00 0.818D+00 + Coeff: -0.264D-03 0.428D-02 0.804D-03-0.155D-01-0.635D-01-0.220D-01 + Coeff: 0.278D+00 0.818D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.15D-06 DE=-1.75D-10 OVMax= 4.67D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.19D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.42D+00 + CP: 1.33D+00 1.25D+00 1.25D+00 + E= -210.353993047849 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.353993047849 IErMin= 9 ErrMin= 8.43D-08 + ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 1.38D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.445D-05-0.393D-03 0.101D-02 0.640D-02 0.308D-03-0.457D-01 + Coeff-Com: -0.101D+00 0.295D-01 0.111D+01 + Coeff: -0.445D-05-0.393D-03 0.101D-02 0.640D-02 0.308D-03-0.457D-01 + Coeff: -0.101D+00 0.295D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.07D-08 MaxDP=4.15D-07 DE=-3.27D-11 OVMax= 2.40D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.19D-09 CP: 1.00D+00 1.21D+00 1.07D+00 1.24D+00 1.42D+00 + CP: 1.34D+00 1.31D+00 1.51D+00 1.40D+00 + E= -210.353993047854 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.85D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.353993047854 IErMin=10 ErrMin= 1.85D-08 + ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-14 BMatP= 1.11D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.292D-04-0.555D-03 0.264D-04 0.266D-02 0.663D-02-0.298D-02 + Coeff-Com: -0.412D-01-0.825D-01 0.132D+00 0.986D+00 + Coeff: 0.292D-04-0.555D-03 0.264D-04 0.266D-02 0.663D-02-0.298D-02 + Coeff: -0.412D-01-0.825D-01 0.132D+00 0.986D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.62D-09 MaxDP=1.57D-07 DE=-4.72D-12 OVMax= 6.77D-07 + + SCF Done: E(RwB97XD) = -210.353993048 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0036 + KE= 2.096080980898D+02 PE=-7.428975148397D+02 EE= 1.975064350500D+02 + Leave Link 502 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 452.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19249993D+02 + + Leave Link 801 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 22:55:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 22:56:26 2024, MaxMem= 939524096 cpu: 487.9 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.61D-02 1.01D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 6.76D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.71D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.51D-08 5.35D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.97D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.87D-12 2.32D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.73D-14 2.33D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.45D-16 3.10D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 1899.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 22:59:39 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 1303.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.27030615D-01 4.31990736D-03-4.85885735D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010582766 0.000580509 0.000693322 + 2 1 0.001058597 0.000128233 0.000088844 + 3 1 0.000585286 -0.000090949 0.000083828 + 4 7 0.013009490 0.000669895 -0.000676154 + 5 1 0.000654588 -0.000065944 -0.000089608 + 6 1 -0.001143138 -0.000106042 0.000934402 + 7 6 -0.011618421 -0.000558853 0.000315669 + 8 1 -0.000227207 0.000150488 -0.000255360 + 9 1 -0.001798577 -0.000441883 -0.000642071 + 10 8 -0.010324801 -0.000801643 0.001131043 + 11 1 -0.000778585 0.000536188 -0.001583915 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.013009490 RMS 0.004039230 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177389D+00 + 2 -0.120571D+00 0.900083D+00 + 3 -0.220042D-01 -0.225309D-01 0.639213D+00 + 4 -0.443672D-01 0.580206D-02 -0.471901D-02 0.291456D-01 + 5 0.558282D-02 -0.108919D+00 0.100657D+00 -0.104391D-01 0.132050D+00 + 6 -0.543654D-02 0.106542D+00 -0.272889D+00 0.735170D-02 -0.122525D+00 + 7 -0.548050D-01 0.182735D-01 0.287817D-01 0.800173D-02 0.257419D-03 + 8 0.170337D-01 -0.115187D+00 -0.967849D-01 -0.941037D-03 0.876990D-02 + 9 0.281044D-01 -0.100924D+00 -0.250443D+00 0.376335D-02 -0.134770D-01 + 10 -0.641919D-01 0.882188D-01 0.719301D-02 -0.765341D-02 0.173416D-02 + 11 0.961256D-01 -0.645986D+00 -0.288752D-01 0.184597D-02 -0.270241D-01 + 12 -0.982588D-03 0.313842D-01 -0.115276D+00 -0.488020D-02 0.334903D-01 + 13 0.286956D-02 0.562033D-02 -0.620716D-02 0.174108D-01 0.342419D-02 + 14 0.267013D-02 -0.297002D-01 0.482864D-01 0.354754D-02 -0.486970D-02 + 15 0.253593D-02 -0.138304D-01 -0.545282D-02 0.274567D-04 0.195081D-02 + 16 0.421029D-03 0.988380D-02 -0.234179D-03 -0.309967D-03 -0.352804D-03 + 17 0.182114D-02 0.251984D-03 -0.808646D-03 -0.468080D-03 -0.138979D-03 + 18 -0.189562D-04 0.544867D-05 0.179111D-03 -0.115117D-03 0.174571D-03 + 19 -0.468125D-02 -0.240371D-02 0.713962D-03 -0.104208D-03 0.793971D-04 + 20 -0.450684D-02 -0.889776D-02 -0.630833D-03 0.173305D-02 -0.156701D-04 + 21 -0.917922D-03 -0.332622D-02 0.369117D-03 0.111997D-03 0.113730D-03 + 22 0.600873D-03 0.973445D-03 -0.257165D-04 -0.368452D-03 -0.963020D-04 + 23 -0.775113D-04 0.934536D-04 0.231969D-03 -0.128489D-03 0.000000D+00 + 24 0.247042D-04 -0.524772D-04 -0.312780D-04 0.295669D-04 -0.843126D-04 + 25 0.570358D-03 0.845689D-03 0.391675D-03 -0.189788D-03 0.371079D-04 + 26 -0.157707D-03 0.727655D-04 -0.265623D-03 -0.660604D-04 0.170357D-04 + 27 0.231448D-03 0.965671D-03 0.116908D-03 -0.125915D-03 -0.170829D-04 + 28 -0.148217D-01 -0.145619D-01 -0.212913D-02 0.137311D-02 0.452977D-04 + 29 0.767830D-02 0.397346D-02 0.513509D-03 -0.157972D-02 0.743009D-04 + 30 0.209024D-02 0.162419D-02 -0.241282D-02 -0.376360D-03 -0.296954D-03 + 31 0.101616D-02 0.791920D-02 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0.915658D-02 -0.244508D-01 -0.929665D-01 0.313274D-01 + 23 -0.413311D-02 0.773898D-02 -0.132948D-01 0.285595D-01 -0.711312D-01 + 24 -0.454348D-03 0.169152D-02 -0.488068D-02 -0.850610D-01 0.698834D-01 + 25 -0.162740D-01 0.181973D-02 0.221833D-01 -0.160038D+00 0.168866D-01 + 26 -0.860229D-02 0.324795D-02 0.126880D-01 0.935733D-02 -0.452755D-01 + 27 -0.577883D-02 0.133481D-02 0.687174D-02 0.129287D+00 -0.174069D-01 + 28 0.135600D-01 -0.233432D-01 -0.291745D-03 -0.999174D-01 0.479179D-01 + 29 0.608299D-03 -0.341394D-01 -0.338440D-02 0.490937D-02 -0.243205D+00 + 30 0.163415D-02 -0.943824D-02 -0.713782D-03 0.182969D-02 -0.170269D-01 + 31 -0.580584D-02 -0.420415D-02 -0.933519D-03 -0.406771D-02 0.113588D-01 + 32 0.123267D-02 0.225844D-02 -0.245875D-03 0.432393D-01 -0.142041D-01 + 33 0.879359D-03 0.467790D-03 0.160751D-02 0.502796D-02 -0.908784D-03 + 21 22 23 24 25 + 21 0.568062D+00 + 22 -0.846301D-01 0.926529D-01 + 23 0.661982D-01 -0.421573D-01 0.952391D-01 + 24 -0.239706D+00 0.941967D-01 -0.795297D-01 0.251616D+00 + 25 0.128239D+00 0.958681D-02 -0.171366D-02 -0.111337D-01 0.170010D+00 + 26 -0.118402D-01 -0.718386D-02 0.265553D-02 0.629655D-02 -0.249006D-01 + 27 -0.201581D+00 0.189954D-01 -0.561892D-03 -0.206757D-01 -0.142556D+00 + 28 0.680773D-02 -0.100950D-03 0.208673D-01 0.178979D-02 -0.287932D-02 + 29 -0.139096D-01 0.752990D-02 -0.316508D-01 0.213975D-02 0.616807D-02 + 30 -0.584022D-01 -0.282597D-02 0.239025D-01 0.139384D-01 0.231717D-02 + 31 0.419910D-02 -0.102448D-02 -0.111334D-02 0.125834D-02 -0.790287D-03 + 32 -0.649001D-02 0.121244D-02 -0.309970D-02 -0.487472D-03 0.123248D-02 + 33 -0.587880D-02 -0.122623D-02 0.298234D-02 -0.411852D-03 0.154223D-02 + 26 27 28 29 30 + 26 0.643546D-01 + 27 0.233687D-01 0.211462D+00 + 28 0.322400D-01 0.232929D-02 0.624978D+00 + 29 -0.201644D-01 -0.755954D-02 -0.113338D+00 0.378062D+00 + 30 -0.255490D-01 0.505382D-02 -0.673740D-01 0.377991D-01 0.368208D-01 + 31 -0.613877D-03 -0.291182D-02 -0.516730D+00 0.867505D-01 0.626702D-01 + 32 -0.519856D-02 0.535607D-03 0.431835D-01 -0.467520D-01 -0.865839D-02 + 33 -0.453946D-02 -0.104629D-02 0.587180D-01 -0.135703D-01 0.217060D-02 + 31 32 33 + 31 0.532922D+00 + 32 -0.864471D-01 0.649420D-01 + 33 -0.623020D-01 0.149150D-01 0.295397D-02 + Leave Link 716 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 41 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010105 + Cycle 3 NS= 96 Truncation Error = 0.000000004 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000005 at pt 70 + Maximum DWI gradient std dev = 0.000999791 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.353993 + Old End Point Energy = -210.353993 + Corrected End Point Energy = -210.353993 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000057 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 41 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.538897 -0.465932 0.045397 + 2 1 1.573979 -1.010998 0.986850 + 3 1 1.683996 -1.046220 -0.870440 + 4 7 1.346002 0.782295 0.069958 + 5 1 1.331703 1.174242 -0.870815 + 6 1 -0.564123 1.127201 0.295776 + 7 6 -1.459692 0.561962 0.047277 + 8 1 -1.894611 0.969144 -0.869738 + 9 1 -2.164620 0.709791 0.865893 + 10 8 -1.217845 -0.816909 -0.089100 + 11 1 -0.283144 -0.971116 -0.198940 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.14856 + # OF POINTS ALONG THE PATH = 41 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 42 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.543934 -0.465654 0.045732 + 2 1 0 1.579939 -1.010274 0.987355 + 3 1 0 1.687398 -1.046729 -0.869959 + 4 7 0 1.351277 0.782565 0.069679 + 5 1 0 1.335441 1.173876 -0.871329 + 6 1 0 -0.570573 1.126575 0.301126 + 7 6 0 -1.465195 0.561695 0.047424 + 8 1 0 -1.895828 0.970036 -0.871217 + 9 1 0 -2.174840 0.707286 0.862248 + 10 8 0 -1.221541 -0.817193 -0.088671 + 11 1 0 -0.287443 -0.968109 -0.208289 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088375 0.000000 + 3 H 1.093947 1.860777 0.000000 + 4 N 1.263227 2.026990 2.083798 0.000000 + 5 H 1.890113 2.878367 2.248324 1.019250 0.000000 + 6 H 2.659240 3.108333 3.345612 1.966066 2.238253 + 7 C 3.179671 3.553506 3.656154 2.825207 3.010388 + 8 H 3.838485 4.410995 4.111794 3.385872 3.237693 + 9 H 3.983939 4.130864 4.581920 3.614877 3.942724 + 10 O 2.790967 3.007225 3.020765 3.033759 3.333926 + 11 H 1.915967 2.217760 2.084223 2.414028 2.767937 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088027 0.000000 + 8 H 1.776287 1.093659 0.000000 + 9 H 1.750524 1.090290 1.775327 0.000000 + 10 O 2.086609 1.406848 2.064274 2.033977 0.000000 + 11 H 2.174251 1.947509 2.604378 2.741399 0.953741 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7665462 4.0539303 3.3097613 + Leave Link 202 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.2667397709 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039634988 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.2627762721 Hartrees. + Leave Link 301 at Thu Aug 8 23:01:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:01:51 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:01:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000252 0.000013 -0.000244 + Rot= 1.000000 -0.000136 0.000071 -0.000054 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.432473697059 + Leave Link 401 at Thu Aug 8 23:01:53 2024, MaxMem= 939524096 cpu: 17.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.354502766654 + DIIS: error= 3.49D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.354502766654 IErMin= 1 ErrMin= 3.49D-04 + ErrMax= 3.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 3.47D-05 + IDIUse=3 WtCom= 9.97D-01 WtEn= 3.49D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.578 Goal= None Shift= 0.000 + RMSDP=3.22D-05 MaxDP=1.22D-03 OVMax= 1.89D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.21D-05 CP: 1.00D+00 + E= -210.354533093183 Delta-E= -0.000030326529 Rises=F Damp=F + DIIS: error= 3.85D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.354533093183 IErMin= 2 ErrMin= 3.85D-05 + ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 3.47D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.652D-01 0.107D+01 + Coeff: -0.652D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.92D-06 MaxDP=3.12D-04 DE=-3.03D-05 OVMax= 5.74D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.62D-06 CP: 1.00D+00 1.16D+00 + E= -210.354534426671 Delta-E= -0.000001333488 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.354534426671 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 1.08D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.483D-01 0.460D+00 0.588D+00 + Coeff: -0.483D-01 0.460D+00 0.588D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.90D-06 MaxDP=1.38D-04 DE=-1.33D-06 OVMax= 2.07D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.62D-06 CP: 1.00D+00 1.19D+00 8.85D-01 + E= -210.354534853350 Delta-E= -0.000000426680 Rises=F Damp=F + DIIS: error= 1.04D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.354534853350 IErMin= 4 ErrMin= 1.04D-05 + ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 5.78D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.173D-02-0.523D-01 0.182D+00 0.872D+00 + Coeff: -0.173D-02-0.523D-01 0.182D+00 0.872D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=4.06D-05 DE=-4.27D-07 OVMax= 9.43D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.61D-07 CP: 1.00D+00 1.20D+00 1.03D+00 1.09D+00 + E= -210.354534911269 Delta-E= -0.000000057918 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.354534911269 IErMin= 5 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.327D-02-0.556D-01 0.102D-01 0.254D+00 0.788D+00 + Coeff: 0.327D-02-0.556D-01 0.102D-01 0.254D+00 0.788D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.28D-07 MaxDP=1.77D-05 DE=-5.79D-08 OVMax= 3.14D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.01D-07 CP: 1.00D+00 1.20D+00 1.07D+00 1.19D+00 1.17D+00 + E= -210.354534916369 Delta-E= -0.000000005100 Rises=F Damp=F + DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.354534916369 IErMin= 6 ErrMin= 1.17D-06 + ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-10 BMatP= 3.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.183D-01-0.150D-01 0.924D-02 0.308D+00 0.715D+00 + Coeff: 0.157D-02-0.183D-01-0.150D-01 0.924D-02 0.308D+00 0.715D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.29D-07 MaxDP=7.54D-06 DE=-5.10D-09 OVMax= 1.29D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.20D-08 CP: 1.00D+00 1.21D+00 1.07D+00 1.21D+00 1.33D+00 + CP: 1.10D+00 + E= -210.354534917204 Delta-E= -0.000000000836 Rises=F Damp=F + DIIS: error= 4.84D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.354534917204 IErMin= 7 ErrMin= 4.84D-07 + ErrMax= 4.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 5.79D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.366D-04 0.251D-02-0.631D-02-0.387D-01-0.229D-01 0.279D+00 + Coeff-Com: 0.786D+00 + Coeff: 0.366D-04 0.251D-02-0.631D-02-0.387D-01-0.229D-01 0.279D+00 + Coeff: 0.786D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.35D-08 MaxDP=3.90D-06 DE=-8.36D-10 OVMax= 7.65D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.22D+00 1.40D+00 + CP: 1.27D+00 1.06D+00 + E= -210.354534917369 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.86D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.354534917369 IErMin= 8 ErrMin= 1.86D-07 + ErrMax= 1.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 9.61D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.249D-03 0.405D-02 0.598D-03-0.148D-01-0.612D-01-0.206D-01 + Coeff-Com: 0.278D+00 0.815D+00 + Coeff: -0.249D-03 0.405D-02 0.598D-03-0.148D-01-0.612D-01-0.206D-01 + Coeff: 0.278D+00 0.815D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=1.29D-06 DE=-1.64D-10 OVMax= 4.40D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.16D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.23D+00 1.42D+00 + CP: 1.32D+00 1.25D+00 1.24D+00 + E= -210.354534917398 Delta-E= -0.000000000029 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.354534917398 IErMin= 9 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-12 BMatP= 1.32D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.682D-05-0.321D-03 0.103D-02 0.586D-02-0.396D-03-0.427D-01 + Coeff-Com: -0.971D-01 0.285D-01 0.111D+01 + Coeff: -0.682D-05-0.321D-03 0.103D-02 0.586D-02-0.396D-03-0.427D-01 + Coeff: -0.971D-01 0.285D-01 0.111D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.02D-08 MaxDP=3.81D-07 DE=-2.93D-11 OVMax= 2.28D-06 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 4.02D-09 CP: 1.00D+00 1.21D+00 1.08D+00 1.23D+00 1.43D+00 + CP: 1.33D+00 1.30D+00 1.49D+00 1.39D+00 + E= -210.354534917403 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 2.01D-08 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.354534917403 IErMin=10 ErrMin= 2.01D-08 + ErrMax= 2.01D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-14 BMatP= 1.04D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.277D-04-0.522D-03 0.461D-04 0.248D-02 0.634D-02-0.242D-02 + Coeff-Com: -0.401D-01-0.843D-01 0.118D+00 0.100D+01 + Coeff: 0.277D-04-0.522D-03 0.461D-04 0.248D-02 0.634D-02-0.242D-02 + Coeff: -0.401D-01-0.843D-01 0.118D+00 0.100D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.56D-09 MaxDP=1.45D-07 DE=-5.12D-12 OVMax= 6.91D-07 + + SCF Done: E(RwB97XD) = -210.354534917 A.U. after 10 cycles + NFock= 10 Conv=0.36D-08 -V/T= 2.0036 + KE= 2.096042694253D+02 PE=-7.425634983853D+02 EE= 1.973419177706D+02 + Leave Link 502 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 441.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19200896D+02 + + Leave Link 801 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:02:39 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:03:29 2024, MaxMem= 939524096 cpu: 497.5 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.60D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.57D-02 6.75D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.70D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.67D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.53D-08 5.30D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.75D-10 2.99D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.85D-12 2.36D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.71D-14 2.34D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 8.00D-16 3.31D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:06:39 2024, MaxMem= 939524096 cpu: 1874.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:06:40 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:06:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 1321.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.25477058D-01 3.52153089D-03-4.90632266D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.010231964 0.000565960 0.000685360 + 2 1 0.001011380 0.000123574 0.000086554 + 3 1 0.000594800 -0.000084385 0.000085396 + 4 7 0.012431915 0.000637840 -0.000674039 + 5 1 0.000643239 -0.000061901 -0.000086808 + 6 1 -0.001105200 -0.000113084 0.000919988 + 7 6 -0.011136339 -0.000539140 0.000297761 + 8 1 -0.000192012 0.000154967 -0.000248293 + 9 1 -0.001735484 -0.000428210 -0.000635480 + 10 8 -0.009953137 -0.000774271 0.001215834 + 11 1 -0.000791126 0.000518649 -0.001646274 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.012431915 RMS 0.003883466 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.177066D+00 + 2 -0.120305D+00 0.900591D+00 + 3 -0.211498D-01 -0.228120D-01 0.639404D+00 + 4 -0.444636D-01 0.582413D-02 -0.492948D-02 0.290982D-01 + 5 0.565704D-02 -0.108886D+00 0.100654D+00 -0.105496D-01 0.131990D+00 + 6 -0.569440D-02 0.106537D+00 -0.273067D+00 0.757763D-02 -0.122495D+00 + 7 -0.548115D-01 0.181305D-01 0.283944D-01 0.804122D-02 0.245329D-03 + 8 0.168507D-01 -0.115278D+00 -0.968451D-01 -0.902326D-03 0.876774D-02 + 9 0.276942D-01 -0.100949D+00 -0.250233D+00 0.371590D-02 -0.135122D-01 + 10 -0.640088D-01 0.883649D-01 0.701637D-02 -0.770578D-02 0.175611D-02 + 11 0.959727D-01 -0.646504D+00 -0.285733D-01 0.189294D-02 -0.269906D-01 + 12 -0.113798D-02 0.316214D-01 -0.115304D+00 -0.489647D-02 0.335025D-01 + 13 0.284838D-02 0.560442D-02 -0.624618D-02 0.174376D-01 0.342010D-02 + 14 0.273875D-02 -0.296855D-01 0.483025D-01 0.355270D-02 -0.486605D-02 + 15 0.252663D-02 -0.138403D-01 -0.548919D-02 0.197762D-04 0.195488D-02 + 16 0.384880D-03 0.950353D-02 -0.212297D-03 -0.282487D-03 -0.338633D-03 + 17 0.177390D-02 0.212504D-03 -0.794731D-03 -0.453788D-03 -0.135790D-03 + 18 -0.164223D-04 -0.822535D-05 0.183463D-03 -0.114875D-03 0.172918D-03 + 19 -0.447871D-02 -0.227495D-02 0.721883D-03 -0.106249D-03 0.797983D-04 + 20 -0.438116D-02 -0.853958D-02 -0.628089D-03 0.167743D-02 -0.201884D-04 + 21 -0.903231D-03 -0.323122D-02 0.332050D-03 0.117552D-03 0.111023D-03 + 22 0.584517D-03 0.929917D-03 -0.211357D-04 -0.353562D-03 -0.942371D-04 + 23 -0.795819D-04 0.806161D-04 0.225811D-03 -0.126024D-03 0.000000D+00 + 24 0.274477D-04 -0.412210D-04 -0.307433D-04 0.263337D-04 -0.838961D-04 + 25 0.558658D-03 0.790913D-03 0.385590D-03 -0.183266D-03 0.371867D-04 + 26 -0.155372D-03 0.560524D-04 -0.261559D-03 -0.658807D-04 0.176541D-04 + 27 0.231049D-03 0.940361D-03 0.120137D-03 -0.123807D-03 -0.163618D-04 + 28 -0.142475D-01 -0.140704D-01 -0.213181D-02 0.130506D-02 0.356971D-04 + 29 0.742668D-02 0.374000D-02 0.496617D-03 -0.152435D-02 0.742374D-04 + 30 0.213220D-02 0.161880D-02 -0.235548D-02 -0.355193D-03 -0.284501D-03 + 31 0.567437D-03 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-0.787060D-02 0.915184D-02 -0.244667D-01 -0.922007D-01 0.309631D-01 + 23 -0.408763D-02 0.775541D-02 -0.132918D-01 0.283190D-01 -0.713606D-01 + 24 -0.496581D-03 0.176161D-02 -0.503422D-02 -0.841923D-01 0.700878D-01 + 25 -0.162850D-01 0.179865D-02 0.220094D-01 -0.161699D+00 0.166571D-01 + 26 -0.864704D-02 0.321844D-02 0.126494D-01 0.904424D-02 -0.452934D-01 + 27 -0.591876D-02 0.134782D-02 0.700577D-02 0.129591D+00 -0.170904D-01 + 28 0.134457D-01 -0.233182D-01 -0.221921D-03 -0.997418D-01 0.481620D-01 + 29 0.918246D-03 -0.342006D-01 -0.345104D-02 0.489552D-02 -0.243151D+00 + 30 0.169969D-02 -0.965620D-02 -0.642912D-03 0.218273D-02 -0.170311D-01 + 31 -0.551961D-02 -0.413927D-02 -0.945370D-03 -0.445119D-02 0.108996D-01 + 32 0.116119D-02 0.219188D-02 -0.269675D-03 0.433084D-01 -0.141137D-01 + 33 0.920780D-03 0.509865D-03 0.157690D-02 0.501947D-02 -0.892995D-03 + 21 22 23 24 25 + 21 0.568209D+00 + 22 -0.838210D-01 0.917515D-01 + 23 0.664528D-01 -0.418008D-01 0.954241D-01 + 24 -0.240137D+00 0.932889D-01 -0.798567D-01 0.252125D+00 + 25 0.128510D+00 0.956243D-02 -0.168602D-02 -0.109814D-01 0.171803D+00 + 26 -0.114398D-01 -0.723825D-02 0.264446D-02 0.629796D-02 -0.246929D-01 + 27 -0.200389D+00 0.191352D-01 -0.537889D-03 -0.206288D-01 -0.142839D+00 + 28 0.720497D-02 -0.804869D-04 0.206335D-01 0.174362D-02 -0.301696D-02 + 29 -0.135250D-01 0.762883D-02 -0.317068D-01 0.215177D-02 0.619083D-02 + 30 -0.585467D-01 -0.285958D-02 0.240126D-01 0.139532D-01 0.234756D-02 + 31 0.419643D-02 -0.991685D-03 -0.107000D-02 0.122057D-02 -0.713093D-03 + 32 -0.702284D-02 0.119255D-02 -0.299855D-02 -0.451302D-03 0.124017D-02 + 33 -0.581679D-02 -0.122923D-02 0.291846D-02 -0.394109D-03 0.152613D-02 + 26 27 28 29 30 + 26 0.642474D-01 + 27 0.228889D-01 0.210161D+00 + 28 0.324286D-01 0.233722D-02 0.624177D+00 + 29 -0.199081D-01 -0.742350D-02 -0.111917D+00 0.377511D+00 + 30 -0.254720D-01 0.494730D-02 -0.733465D-01 0.378549D-01 0.386774D-01 + 31 -0.581850D-03 -0.290861D-02 -0.516619D+00 0.851779D-01 0.682049D-01 + 32 -0.528154D-02 0.528563D-03 0.412713D-01 -0.464783D-01 -0.867108D-02 + 33 -0.451125D-02 -0.101276D-02 0.642700D-01 -0.141461D-01 0.505303D-03 + 31 32 33 + 31 0.533388D+00 + 32 -0.845986D-01 0.646748D-01 + 33 -0.678121D-01 0.154394D-01 0.459240D-02 + Leave Link 716 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 42 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010480 + Cycle 3 NS= 96 Truncation Error = 0.000000003 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000006 at pt 26 + Maximum DWI gradient std dev = 0.001279702 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.354535 + Old End Point Energy = -210.354535 + Corrected End Point Energy = -210.354535 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000069 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 42 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.543934 -0.465654 0.045732 + 2 1 1.579941 -1.010273 0.987355 + 3 1 1.687397 -1.046728 -0.869958 + 4 7 1.351277 0.782566 0.069679 + 5 1 1.335442 1.173876 -0.871329 + 6 1 -0.570580 1.126574 0.301124 + 7 6 -1.465196 0.561695 0.047425 + 8 1 -1.895828 0.970033 -0.871211 + 9 1 -2.174833 0.707287 0.862242 + 10 8 -1.221539 -0.817193 -0.088672 + 11 1 -0.287473 -0.968106 -0.208278 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.22568 + # OF POINTS ALONG THE PATH = 42 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 43 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.548968 -0.465374 0.046074 + 2 1 0 1.585822 -1.009552 0.987863 + 3 1 0 1.690966 -1.047217 -0.869450 + 4 7 0 1.356489 0.782831 0.069391 + 5 1 0 1.339241 1.173520 -0.871843 + 6 1 0 -0.577023 1.125908 0.306575 + 7 6 0 -1.470650 0.561429 0.047567 + 8 1 0 -1.896887 0.970978 -0.872699 + 9 1 0 -2.185032 0.704774 0.858514 + 10 8 0 -1.225223 -0.817476 -0.088197 + 11 1 0 -0.291957 -0.965108 -0.218317 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088327 0.000000 + 3 H 1.094024 1.860668 0.000000 + 4 N 1.263173 2.027023 2.083836 0.000000 + 5 H 1.890114 2.878388 2.248419 1.019244 0.000000 + 6 H 2.668309 3.114842 3.353994 1.977985 2.250111 + 7 C 3.189423 3.562886 3.663943 2.835880 3.019182 + 8 H 3.844628 4.417403 4.116528 3.392254 3.242460 + 9 H 3.996506 4.144271 4.591154 3.629212 3.954031 + 10 O 2.799668 3.016086 3.027754 3.041555 3.339857 + 11 H 1.925783 2.232240 2.088707 2.419802 2.767966 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088252 0.000000 + 8 H 1.776719 1.093755 0.000000 + 9 H 1.751481 1.090194 1.775104 0.000000 + 10 O 2.086325 1.407141 2.065223 2.033407 0.000000 + 11 H 2.174654 1.946876 2.598547 2.744414 0.953788 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7675583 4.0272211 3.2921529 + Leave Link 202 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 125.1019656527 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039671987 Hartrees. + Nuclear repulsion after empirical dispersion term = 125.0979984540 Hartrees. + Leave Link 301 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:08:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000248 0.000013 -0.000262 + Rot= 1.000000 -0.000144 0.000073 -0.000053 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.433231007487 + Leave Link 401 at Thu Aug 8 23:08:55 2024, MaxMem= 939524096 cpu: 15.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.355024384201 + DIIS: error= 3.58D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.355024384201 IErMin= 1 ErrMin= 3.58D-04 + ErrMax= 3.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-05 BMatP= 3.76D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.58D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.577 Goal= None Shift= 0.000 + RMSDP=3.37D-05 MaxDP=1.35D-03 OVMax= 2.00D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.36D-05 CP: 1.00D+00 + E= -210.355057063434 Delta-E= -0.000032679233 Rises=F Damp=F + DIIS: error= 4.06D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.355057063434 IErMin= 2 ErrMin= 4.06D-05 + ErrMax= 4.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 3.76D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.671D-01 0.107D+01 + Coeff: -0.671D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.20D-06 MaxDP=3.36D-04 DE=-3.27D-05 OVMax= 6.01D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.73D-06 CP: 1.00D+00 1.16D+00 + E= -210.355058474155 Delta-E= -0.000001410721 Rises=F Damp=F + DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.355058474155 IErMin= 3 ErrMin= 2.78D-05 + ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-07 BMatP= 1.14D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.479D-01 0.456D+00 0.592D+00 + Coeff: -0.479D-01 0.456D+00 0.592D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.94D-06 MaxDP=1.40D-04 DE=-1.41D-06 OVMax= 2.05D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.66D-06 CP: 1.00D+00 1.19D+00 8.88D-01 + E= -210.355058911071 Delta-E= -0.000000436916 Rises=F Damp=F + DIIS: error= 1.09D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.355058911071 IErMin= 4 ErrMin= 1.09D-05 + ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 5.93D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.169D-02-0.511D-01 0.190D+00 0.863D+00 + Coeff: -0.169D-02-0.511D-01 0.190D+00 0.863D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.05D-06 MaxDP=4.22D-05 DE=-4.37D-07 OVMax= 9.87D-05 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.77D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.08D+00 + E= -210.355058972289 Delta-E= -0.000000061218 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.355058972289 IErMin= 5 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 5.30D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.320D-02-0.544D-01 0.130D-01 0.250D+00 0.788D+00 + Coeff: 0.320D-02-0.544D-01 0.130D-01 0.250D+00 0.788D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.37D-07 MaxDP=1.86D-05 DE=-6.12D-08 OVMax= 3.06D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.07D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.17D+00 1.17D+00 + E= -210.355058977435 Delta-E= -0.000000005146 Rises=F Damp=F + DIIS: error= 1.19D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.355058977435 IErMin= 6 ErrMin= 1.19D-06 + ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 3.40D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.185D-01-0.148D-01 0.104D-01 0.316D+00 0.705D+00 + Coeff: 0.157D-02-0.185D-01-0.148D-01 0.104D-01 0.316D+00 0.705D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.32D-07 MaxDP=7.97D-06 DE=-5.15D-09 OVMax= 1.25D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.32D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.33D+00 + CP: 1.09D+00 + E= -210.355058978289 Delta-E= -0.000000000854 Rises=F Damp=F + DIIS: error= 4.73D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.355058978289 IErMin= 7 ErrMin= 4.73D-07 + ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-11 BMatP= 6.21D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.517D-04 0.217D-02-0.657D-02-0.369D-01-0.190D-01 0.271D+00 + Coeff-Com: 0.790D+00 + Coeff: 0.517D-04 0.217D-02-0.657D-02-0.369D-01-0.190D-01 0.271D+00 + Coeff: 0.790D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.50D-08 MaxDP=4.21D-06 DE=-8.54D-10 OVMax= 7.26D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.81D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.21D+00 1.40D+00 + CP: 1.26D+00 1.07D+00 + E= -210.355058978453 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.83D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.355058978453 IErMin= 8 ErrMin= 1.83D-07 + ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 9.48D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.235D-03 0.383D-02 0.417D-03-0.142D-01-0.592D-01-0.191D-01 + Coeff-Com: 0.277D+00 0.811D+00 + Coeff: -0.235D-03 0.383D-02 0.417D-03-0.142D-01-0.592D-01-0.191D-01 + Coeff: 0.277D+00 0.811D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.56D-08 MaxDP=1.42D-06 DE=-1.64D-10 OVMax= 4.13D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.13D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.21D+00 1.43D+00 + CP: 1.32D+00 1.24D+00 1.23D+00 + E= -210.355058978486 Delta-E= -0.000000000033 Rises=F Damp=F + DIIS: error= 8.47D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.355058978486 IErMin= 9 ErrMin= 8.47D-08 + ErrMax= 8.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-13 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.870D-05-0.258D-03 0.103D-02 0.534D-02-0.101D-02-0.398D-01 + Coeff-Com: -0.923D-01 0.292D-01 0.110D+01 + Coeff: -0.870D-05-0.258D-03 0.103D-02 0.534D-02-0.101D-02-0.398D-01 + Coeff: -0.923D-01 0.292D-01 0.110D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.79D-09 MaxDP=3.44D-07 DE=-3.29D-11 OVMax= 2.15D-06 + + SCF Done: E(RwB97XD) = -210.355058978 A.U. after 9 cycles + NFock= 9 Conv=0.98D-08 -V/T= 2.0036 + KE= 2.096005185073D+02 PE=-7.422325396484D+02 EE= 1.971789637086D+02 + Leave Link 502 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 412.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19143903D+02 + + Leave Link 801 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:09:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:10:27 2024, MaxMem= 939524096 cpu: 488.3 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.59D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 6.74D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.62D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.54D-08 5.24D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.01D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-12 2.38D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.70D-14 2.38D-08. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 1875.5 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 2.7 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:13:38 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 1345.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.23705494D-01 2.71489608D-03-4.95722693D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009884114 0.000552440 0.000678188 + 2 1 0.000963861 0.000118904 0.000084399 + 3 1 0.000601986 -0.000078435 0.000086849 + 4 7 0.011883408 0.000604472 -0.000672738 + 5 1 0.000632278 -0.000057969 -0.000084156 + 6 1 -0.001076899 -0.000112685 0.000906972 + 7 6 -0.010670879 -0.000522378 0.000280010 + 8 1 -0.000159838 0.000157745 -0.000240867 + 9 1 -0.001673736 -0.000415505 -0.000628344 + 10 8 -0.009575253 -0.000746516 0.001295416 + 11 1 -0.000809042 0.000499927 -0.001705727 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011883408 RMS 0.003732157 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.176590D+00 + 2 -0.120134D+00 0.901063D+00 + 3 -0.203921D-01 -0.231295D-01 0.639578D+00 + 4 -0.445516D-01 0.583826D-02 -0.511903D-02 0.290505D-01 + 5 0.572463D-02 -0.108855D+00 0.100656D+00 -0.106507D-01 0.131933D+00 + 6 -0.593030D-02 0.106537D+00 -0.273247D+00 0.778169D-02 -0.122470D+00 + 7 -0.548294D-01 0.180008D-01 0.280420D-01 0.807968D-02 0.234155D-03 + 8 0.166846D-01 -0.115362D+00 -0.968991D-01 -0.865724D-03 0.876497D-02 + 9 0.273152D-01 -0.100965D+00 -0.250015D+00 0.367145D-02 -0.135476D-01 + 10 -0.638753D-01 0.885046D-01 0.685084D-02 -0.777187D-02 0.177346D-02 + 11 0.958298D-01 -0.647007D+00 -0.282629D-01 0.194383D-02 -0.269557D-01 + 12 -0.129014D-02 0.318684D-01 -0.115332D+00 -0.491250D-02 0.335137D-01 + 13 0.282309D-02 0.559230D-02 -0.628770D-02 0.174622D-01 0.341724D-02 + 14 0.280050D-02 -0.296698D-01 0.483171D-01 0.355853D-02 -0.486210D-02 + 15 0.251680D-02 -0.138513D-01 -0.552680D-02 0.130864D-04 0.195961D-02 + 16 0.326744D-03 0.915124D-02 -0.196773D-03 -0.236342D-03 -0.322367D-03 + 17 0.173957D-02 0.178195D-03 -0.777971D-03 -0.441932D-03 -0.133416D-03 + 18 -0.101857D-04 -0.216393D-04 0.188696D-03 -0.116633D-03 0.171023D-03 + 19 -0.429747D-02 -0.215740D-02 0.731596D-03 -0.112083D-03 0.800952D-04 + 20 -0.426774D-02 -0.819412D-02 -0.629805D-03 0.162099D-02 -0.244439D-04 + 21 -0.889761D-03 -0.313927D-02 0.295139D-03 0.122022D-03 0.108502D-03 + 22 0.567758D-03 0.888867D-03 -0.165887D-04 -0.338953D-03 -0.923006D-04 + 23 -0.789190D-04 0.685423D-04 0.220383D-03 -0.123415D-03 0.000000D+00 + 24 0.301705D-04 -0.299847D-04 -0.301690D-04 0.233460D-04 -0.835160D-04 + 25 0.546503D-03 0.739467D-03 0.379809D-03 -0.176657D-03 0.371798D-04 + 26 -0.149705D-03 0.403891D-04 -0.256834D-03 -0.653760D-04 0.182288D-04 + 27 0.230659D-03 0.915452D-03 0.123466D-03 -0.121628D-03 -0.156744D-04 + 28 -0.137237D-01 -0.135995D-01 -0.214138D-02 0.123906D-02 0.265683D-04 + 29 0.716892D-02 0.350873D-02 0.480036D-03 -0.147004D-02 0.743114D-04 + 30 0.216706D-02 0.161354D-02 -0.229879D-02 -0.334807D-03 -0.272197D-03 + 31 0.423197D-03 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-0.774534D-02 0.914620D-02 -0.244827D-01 -0.914226D-01 0.305957D-01 + 23 -0.403256D-02 0.777128D-02 -0.132868D-01 0.280771D-01 -0.715997D-01 + 24 -0.534257D-03 0.183386D-02 -0.519299D-02 -0.832998D-01 0.703008D-01 + 25 -0.162796D-01 0.177651D-02 0.218326D-01 -0.163383D+00 0.164260D-01 + 26 -0.868159D-02 0.318763D-02 0.126076D-01 0.872135D-02 -0.453148D-01 + 27 -0.605442D-02 0.136015D-02 0.713778D-02 0.129878D+00 -0.167755D-01 + 28 0.133103D-01 -0.232904D-01 -0.147893D-03 -0.995601D-01 0.483881D-01 + 29 0.123860D-02 -0.342685D-01 -0.351935D-02 0.487134D-02 -0.243106D+00 + 30 0.176760D-02 -0.987942D-02 -0.568715D-03 0.256250D-02 -0.170415D-01 + 31 -0.519969D-02 -0.410497D-02 -0.966537D-03 -0.476054D-02 0.104429D-01 + 32 0.109840D-02 0.211977D-02 -0.297004D-03 0.433701D-01 -0.140159D-01 + 33 0.958504D-03 0.551013D-03 0.154397D-02 0.500290D-02 -0.867063D-03 + 21 22 23 24 25 + 21 0.568369D+00 + 22 -0.829913D-01 0.908314D-01 + 23 0.667170D-01 -0.414366D-01 0.956180D-01 + 24 -0.240571D+00 0.923573D-01 -0.801971D-01 0.252636D+00 + 25 0.128767D+00 0.953612D-02 -0.165937D-02 -0.108271D-01 0.173617D+00 + 26 -0.110355D-01 -0.729494D-02 0.263241D-02 0.629930D-02 -0.244767D-01 + 27 -0.199172D+00 0.192756D-01 -0.515541D-03 -0.205748D-01 -0.143106D+00 + 28 0.762029D-02 -0.567812D-04 0.203934D-01 0.169508D-02 -0.315653D-02 + 29 -0.131083D-01 0.772514D-02 -0.317678D-01 0.216433D-02 0.620577D-02 + 30 -0.587134D-01 -0.289203D-02 0.241294D-01 0.139656D-01 0.237986D-02 + 31 0.419738D-02 -0.956535D-03 -0.103170D-02 0.118291D-02 -0.629718D-03 + 32 -0.759184D-02 0.117120D-02 -0.289207D-02 -0.413392D-03 0.124772D-02 + 33 -0.574869D-02 -0.123197D-02 0.284977D-02 -0.374495D-03 0.150649D-02 + 26 27 28 29 30 + 26 0.641415D-01 + 27 0.224088D-01 0.208832D+00 + 28 0.326195D-01 0.234654D-02 0.623058D+00 + 29 -0.196449D-01 -0.728293D-02 -0.110455D+00 0.376995D+00 + 30 -0.254011D-01 0.483417D-02 -0.797212D-01 0.379090D-01 0.408164D-01 + 31 -0.553527D-03 -0.290437D-02 -0.516119D+00 0.836056D-01 0.741227D-01 + 32 -0.536927D-02 0.520290D-03 0.393636D-01 -0.462222D-01 -0.867001D-02 + 33 -0.447904D-02 -0.975777D-03 0.702122D-01 -0.147567D-01 -0.141392D-02 + 31 32 33 + 31 0.532919D+00 + 32 -0.828315D-01 0.643932D-01 + 33 -0.737474D-01 0.159712D-01 0.645648D-02 + Leave Link 716 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 43 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010773 + Cycle 3 NS= 96 Truncation Error = 0.000000003 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 28 + Maximum DWI gradient std dev = 0.001621952 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.355059 + Old End Point Energy = -210.355059 + Corrected End Point Energy = -210.355059 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077119 + New End-Old End Dist. = 0.000087 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 43 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.548968 -0.465373 0.046073 + 2 1 1.585824 -1.009551 0.987864 + 3 1 1.690965 -1.047216 -0.869449 + 4 7 1.356489 0.782831 0.069390 + 5 1 1.339241 1.173520 -0.871843 + 6 1 -0.577037 1.125909 0.306573 + 7 6 -1.470651 0.561428 0.047568 + 8 1 -1.896886 0.970974 -0.872693 + 9 1 -2.185023 0.704775 0.858509 + 10 8 -1.225220 -0.817477 -0.088198 + 11 1 -0.291994 -0.965106 -0.218304 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.30280 + # OF POINTS ALONG THE PATH = 43 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 44 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.553990 -0.465091 0.046423 + 2 1 0 1.591608 -1.008835 0.988376 + 3 1 0 1.694687 -1.047686 -0.868916 + 4 7 0 1.361639 0.783091 0.069093 + 5 1 0 1.343101 1.173176 -0.872358 + 6 1 0 -0.583522 1.125251 0.312134 + 7 6 0 -1.476054 0.561160 0.047706 + 8 1 0 -1.897794 0.971963 -0.874186 + 9 1 0 -2.195194 0.702250 0.854700 + 10 8 0 -1.228884 -0.817757 -0.087677 + 11 1 0 -0.296689 -0.962136 -0.229047 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088277 0.000000 + 3 H 1.094102 1.860555 0.000000 + 4 N 1.263119 2.027058 2.083873 0.000000 + 5 H 1.890120 2.878413 2.248523 1.019236 0.000000 + 6 H 2.677452 3.121348 3.362555 1.989924 2.262122 + 7 C 3.199119 3.572155 3.671809 2.846438 3.027989 + 8 H 3.850644 4.423644 4.121278 3.398434 3.247136 + 9 H 4.009037 4.157589 4.600468 3.643457 3.965354 + 10 O 2.808335 3.024826 3.034876 3.049279 3.345840 + 11 H 1.935963 2.247212 2.093402 2.425852 2.768090 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088454 0.000000 + 8 H 1.777122 1.093851 0.000000 + 9 H 1.752368 1.090096 1.774892 0.000000 + 10 O 2.086054 1.407421 2.066189 2.032794 0.000000 + 11 H 2.175393 1.946259 2.592389 2.747546 0.953844 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7684349 4.0009317 3.2747884 + Leave Link 202 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.9387065870 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039707304 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.9347358566 Hartrees. + Leave Link 301 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.24D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:15:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000247 0.000014 -0.000281 + Rot= 1.000000 -0.000152 0.000075 -0.000052 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.433969547248 + Leave Link 401 at Thu Aug 8 23:15:56 2024, MaxMem= 939524096 cpu: 16.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.355528875491 + DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.355528875491 IErMin= 1 ErrMin= 3.68D-04 + ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 4.07D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.576 Goal= None Shift= 0.000 + RMSDP=3.53D-05 MaxDP=1.50D-03 OVMax= 2.11D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.51D-05 CP: 1.00D+00 + E= -210.355564180365 Delta-E= -0.000035304874 Rises=F Damp=F + DIIS: error= 4.28D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.355564180365 IErMin= 2 ErrMin= 4.28D-05 + ErrMax= 4.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 4.07D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.688D-01 0.107D+01 + Coeff: -0.688D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.51D-06 MaxDP=3.61D-04 DE=-3.53D-05 OVMax= 6.28D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.86D-06 CP: 1.00D+00 1.16D+00 + E= -210.355565680992 Delta-E= -0.000001500627 Rises=F Damp=F + DIIS: error= 2.82D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.355565680992 IErMin= 3 ErrMin= 2.82D-05 + ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 1.22D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.476D-01 0.452D+00 0.596D+00 + Coeff: -0.476D-01 0.452D+00 0.596D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.00D-06 MaxDP=1.42D-04 DE=-1.50D-06 OVMax= 2.04D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.71D-06 CP: 1.00D+00 1.19D+00 8.92D-01 + E= -210.355566130325 Delta-E= -0.000000449333 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.355566130325 IErMin= 4 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-08 BMatP= 6.11D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.166D-02-0.501D-01 0.198D+00 0.853D+00 + Coeff: -0.166D-02-0.501D-01 0.198D+00 0.853D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.07D-06 MaxDP=4.35D-05 DE=-4.49D-07 OVMax= 1.03D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 5.94D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.07D+00 + E= -210.355566195671 Delta-E= -0.000000065346 Rises=F Damp=F + DIIS: error= 2.86D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.355566195671 IErMin= 5 ErrMin= 2.86D-06 + ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-09 BMatP= 5.84D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.314D-02-0.533D-01 0.154D-01 0.246D+00 0.789D+00 + Coeff: 0.314D-02-0.533D-01 0.154D-01 0.246D+00 0.789D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.46D-07 MaxDP=1.95D-05 DE=-6.53D-08 OVMax= 3.26D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.13D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.16D+00 1.18D+00 + E= -210.355566200918 Delta-E= -0.000000005247 Rises=F Damp=F + DIIS: error= 1.21D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.355566200918 IErMin= 6 ErrMin= 1.21D-06 + ErrMax= 1.21D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-10 BMatP= 3.54D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.186D-01-0.146D-01 0.114D-01 0.324D+00 0.696D+00 + Coeff: 0.157D-02-0.186D-01-0.146D-01 0.114D-01 0.324D+00 0.696D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.35D-07 MaxDP=8.35D-06 DE=-5.25D-09 OVMax= 1.21D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.48D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.34D+00 + CP: 1.09D+00 + E= -210.355566201810 Delta-E= -0.000000000892 Rises=F Damp=F + DIIS: error= 4.64D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.355566201810 IErMin= 7 ErrMin= 4.64D-07 + ErrMax= 4.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 6.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.610D-04 0.192D-02-0.677D-02-0.353D-01-0.165D-01 0.261D+00 + Coeff-Com: 0.795D+00 + Coeff: 0.610D-04 0.192D-02-0.677D-02-0.353D-01-0.165D-01 0.261D+00 + Coeff: 0.795D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.70D-08 MaxDP=4.54D-06 DE=-8.92D-10 OVMax= 6.95D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.81D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.41D+00 + CP: 1.25D+00 1.07D+00 + E= -210.355566201969 Delta-E= -0.000000000159 Rises=F Damp=F + DIIS: error= 1.79D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.355566201969 IErMin= 8 ErrMin= 1.79D-07 + ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.41D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.223D-03 0.365D-02 0.263D-03-0.136D-01-0.576D-01-0.177D-01 + Coeff-Com: 0.278D+00 0.807D+00 + Coeff: -0.223D-03 0.365D-02 0.263D-03-0.136D-01-0.576D-01-0.177D-01 + Coeff: 0.278D+00 0.807D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.57D-08 MaxDP=1.53D-06 DE=-1.59D-10 OVMax= 3.88D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.11D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.20D+00 1.43D+00 + CP: 1.31D+00 1.24D+00 1.23D+00 + E= -210.355566202000 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 8.43D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.355566202000 IErMin= 9 ErrMin= 8.43D-08 + ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-13 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-04-0.207D-03 0.103D-02 0.486D-02-0.152D-02-0.369D-01 + Coeff-Com: -0.876D-01 0.317D-01 0.109D+01 + Coeff: -0.101D-04-0.207D-03 0.103D-02 0.486D-02-0.152D-02-0.369D-01 + Coeff: -0.876D-01 0.317D-01 0.109D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.45D-09 MaxDP=3.10D-07 DE=-3.19D-11 OVMax= 2.02D-06 + + SCF Done: E(RwB97XD) = -210.355566202 A.U. after 9 cycles + NFock= 9 Conv=0.94D-08 -V/T= 2.0036 + KE= 2.095968838138D+02 PE=-7.419048350401D+02 EE= 1.970176491678D+02 + Leave Link 502 at Thu Aug 8 23:16:36 2024, MaxMem= 939524096 cpu: 387.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19078133D+02 + + Leave Link 801 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:16:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:17:26 2024, MaxMem= 939524096 cpu: 491.8 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.59D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.56D-02 6.72D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.56D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.17D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-12 2.40D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.69D-14 2.42D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.29D-16 2.97D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.11D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:20:42 2024, MaxMem= 939524096 cpu: 1930.1 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:20:43 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:20:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 1309.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.21604881D-01 1.88341241D-03-5.01170006D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009543079 0.000539794 0.000671992 + 2 1 0.000916749 0.000114298 0.000082476 + 3 1 0.000606326 -0.000073297 0.000088268 + 4 7 0.011374217 0.000570860 -0.000672707 + 5 1 0.000621815 -0.000054235 -0.000081601 + 6 1 -0.001057391 -0.000104724 0.000896690 + 7 6 -0.010230548 -0.000509152 0.000262449 + 8 1 -0.000131035 0.000158555 -0.000233361 + 9 1 -0.001615188 -0.000404961 -0.000621397 + 10 8 -0.009195783 -0.000715891 0.001370642 + 11 1 -0.000832242 0.000478753 -0.001763452 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.011374217 RMS 0.003587724 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.175988D+00 + 2 -0.120057D+00 0.901505D+00 + 3 -0.197218D-01 -0.234823D-01 0.639734D+00 + 4 -0.446307D-01 0.584315D-02 -0.528556D-02 0.290023D-01 + 5 0.578450D-02 -0.108826D+00 0.100664D+00 -0.107412D-01 0.131879D+00 + 6 -0.614253D-02 0.106541D+00 -0.273428D+00 0.796176D-02 -0.122448D+00 + 7 -0.548608D-01 0.178821D-01 0.277222D-01 0.811713D-02 0.223941D-03 + 8 0.165346D-01 -0.115440D+00 -0.969467D-01 -0.831258D-03 0.876156D-02 + 9 0.269656D-01 -0.100972D+00 -0.249789D+00 0.362975D-02 -0.135833D-01 + 10 -0.637847D-01 0.886416D-01 0.669331D-02 -0.784681D-02 0.178692D-02 + 11 0.957009D-01 -0.647507D+00 -0.279423D-01 0.199769D-02 -0.269203D-01 + 12 -0.144138D-02 0.321251D-01 -0.115360D+00 -0.492828D-02 0.335240D-01 + 13 0.279449D-02 0.558314D-02 -0.633116D-02 0.174847D-01 0.341546D-02 + 14 0.285541D-02 -0.296535D-01 0.483304D-01 0.356482D-02 -0.485787D-02 + 15 0.250644D-02 -0.138638D-01 -0.556598D-02 0.712237D-05 0.196507D-02 + 16 0.244661D-03 0.881985D-02 -0.186636D-03 -0.178120D-03 -0.305029D-03 + 17 0.171403D-02 0.150108D-03 -0.758668D-03 -0.431116D-03 -0.131551D-03 + 18 0.000000D+00 -0.345848D-04 0.194845D-03 -0.120065D-03 0.168979D-03 + 19 -0.413314D-02 -0.204928D-02 0.741921D-03 -0.120519D-03 0.804800D-04 + 20 -0.416803D-02 -0.786097D-02 -0.635916D-03 0.156411D-02 -0.284055D-04 + 21 -0.878041D-03 -0.304992D-02 0.258358D-03 0.125649D-03 0.106188D-03 + 22 0.550762D-03 0.850078D-03 -0.120878D-04 -0.324657D-03 -0.904980D-04 + 23 -0.756266D-04 0.573047D-04 0.215669D-03 -0.120666D-03 0.000000D+00 + 24 0.328437D-04 -0.187909D-04 -0.295644D-04 0.205722D-04 -0.831773D-04 + 25 0.534109D-03 0.691141D-03 0.374261D-03 -0.170057D-03 0.370696D-04 + 26 -0.140798D-03 0.257394D-04 -0.251456D-03 -0.645776D-04 0.187608D-04 + 27 0.230468D-03 0.890888D-03 0.126874D-03 -0.119385D-03 -0.150230D-04 + 28 -0.132543D-01 -0.131512D-01 -0.215956D-02 0.117519D-02 0.180013D-04 + 29 0.690595D-02 0.327890D-02 0.463377D-03 -0.141685D-02 0.745119D-04 + 30 0.219607D-02 0.160823D-02 -0.224220D-02 -0.315263D-03 -0.260079D-03 + 31 0.552082D-03 0.694635D-02 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-0.185566D-03 -0.538260D-03 0.413990D-03 -0.631757D-04 -0.336020D-03 + 26 0.354887D-03 -0.845491D-04 0.384286D-03 -0.102842D-03 -0.195103D-03 + 27 -0.521820D-03 -0.138932D-03 -0.152422D-03 -0.925995D-04 -0.690269D-04 + 28 0.576899D-02 0.238022D-03 -0.432573D-03 0.451553D-03 -0.796893D-04 + 29 -0.489454D-02 -0.127867D-02 0.757487D-03 -0.802152D-03 -0.784602D-03 + 30 -0.238345D-02 0.174688D-02 -0.302734D-03 -0.518937D-03 -0.187032D-03 + 31 -0.115451D-01 -0.579964D-03 0.740784D-03 -0.510274D-03 -0.247644D-03 + 32 -0.167896D-02 0.162147D-03 -0.383393D-03 -0.528408D-03 0.323079D-03 + 33 0.870471D-03 -0.205955D-02 -0.632625D-04 0.557364D-03 0.104115D-04 + 16 17 18 19 20 + 16 0.256292D+00 + 17 0.116607D+00 0.133954D+00 + 18 0.562357D-01 0.353978D-01 0.656844D-01 + 19 -0.233574D+00 -0.100658D+00 -0.545767D-01 0.608299D+00 + 20 -0.110560D+00 -0.111942D+00 -0.308276D-01 0.130328D-01 0.488981D+00 + 21 -0.543459D-01 -0.287910D-01 -0.672127D-01 -0.231823D-02 -0.547446D-02 + 22 -0.760861D-02 0.914007D-02 -0.244990D-01 -0.906322D-01 0.302257D-01 + 23 -0.397154D-02 0.778749D-02 -0.132803D-01 0.278351D-01 -0.718479D-01 + 24 -0.568372D-03 0.190843D-02 -0.535737D-02 -0.823863D-01 0.705223D-01 + 25 -0.162666D-01 0.175304D-02 0.216538D-01 -0.165087D+00 0.161935D-01 + 26 -0.871124D-02 0.315616D-02 0.125633D-01 0.838937D-02 -0.453388D-01 + 27 -0.618793D-02 0.137184D-02 0.726735D-02 0.130150D+00 -0.164604D-01 + 28 0.131640D-01 -0.232600D-01 -0.701320D-04 -0.993727D-01 0.485959D-01 + 29 0.156849D-02 -0.343398D-01 -0.358905D-02 0.484295D-02 -0.243074D+00 + 30 0.183905D-02 -0.101070D-01 -0.491798D-03 0.296961D-02 -0.170585D-01 + 31 -0.485421D-02 -0.409298D-02 -0.994761D-03 -0.499928D-02 0.999319D-02 + 32 0.104127D-02 0.204871D-02 -0.327201D-03 0.434239D-01 -0.139087D-01 + 33 0.992772D-03 0.591186D-03 0.150824D-02 0.498123D-02 -0.831045D-03 + 21 22 23 24 25 + 21 0.568543D+00 + 22 -0.821428D-01 0.898946D-01 + 23 0.669904D-01 -0.410648D-01 0.958199D-01 + 24 -0.241010D+00 0.914051D-01 -0.805498D-01 0.253150D+00 + 25 0.129010D+00 0.950814D-02 -0.163376D-02 -0.106711D-01 0.175454D+00 + 26 -0.106255D-01 -0.735401D-02 0.261896D-02 0.630009D-02 -0.242503D-01 + 27 -0.197929D+00 0.194163D-01 -0.494634D-03 -0.205133D-01 -0.143359D+00 + 28 0.805172D-02 -0.301695D-04 0.201478D-01 0.164439D-02 -0.329782D-02 + 29 -0.126585D-01 0.781897D-02 -0.318333D-01 0.217691D-02 0.621277D-02 + 30 -0.589035D-01 -0.292412D-02 0.242531D-01 0.139752D-01 0.241488D-02 + 31 0.420385D-02 -0.919887D-03 -0.998718D-03 0.114527D-02 -0.541052D-03 + 32 -0.819688D-02 0.114851D-02 -0.278038D-02 -0.373754D-03 0.125507D-02 + 33 -0.567504D-02 -0.123437D-02 0.277635D-02 -0.352803D-03 0.148322D-02 + 26 27 28 29 30 + 26 0.640365D-01 + 27 0.219271D-01 0.207474D+00 + 28 0.328127D-01 0.235730D-02 0.621571D+00 + 29 -0.193751D-01 -0.713818D-02 -0.108966D+00 0.376498D+00 + 30 -0.253373D-01 0.471428D-02 -0.864976D-01 0.379727D-01 0.432476D-01 + 31 -0.528761D-03 -0.289935D-02 -0.515178D+00 0.820415D-01 0.804197D-01 + 32 -0.546173D-02 0.510662D-03 0.374760D-01 -0.459681D-01 -0.866615D-02 + 33 -0.444234D-02 -0.935085D-03 0.765483D-01 -0.154125D-01 -0.359503D-02 + 31 32 33 + 31 0.531513D+00 + 32 -0.811624D-01 0.640730D-01 + 33 -0.801120D-01 0.165216D-01 0.855407D-02 + Leave Link 716 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 44 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011052 + Cycle 3 NS= 96 Truncation Error = 0.000000004 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000017 at pt 29 + Maximum DWI gradient std dev = 0.001971073 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.355566 + Old End Point Energy = -210.355566 + Corrected End Point Energy = -210.355566 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000106 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 44 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.553990 -0.465090 0.046423 + 2 1 1.591610 -1.008833 0.988376 + 3 1 1.694686 -1.047686 -0.868915 + 4 7 1.361640 0.783091 0.069093 + 5 1 1.343101 1.173176 -0.872358 + 6 1 -0.583543 1.125254 0.312133 + 7 6 -1.476054 0.561159 0.047706 + 8 1 -1.897793 0.971959 -0.874180 + 9 1 -2.195184 0.702251 0.854695 + 10 8 -1.228880 -0.817758 -0.087677 + 11 1 -0.296735 -0.962136 -0.229033 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.37992 + # OF POINTS ALONG THE PATH = 44 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 45 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.558993 -0.464805 0.046781 + 2 1 0 1.597281 -1.008124 0.988892 + 3 1 0 1.698545 -1.048141 -0.868355 + 4 7 0 1.366730 0.783344 0.068786 + 5 1 0 1.347020 1.172844 -0.872875 + 6 1 0 -0.590115 1.124649 0.317817 + 7 6 0 -1.481402 0.560889 0.047840 + 8 1 0 -1.898559 0.972979 -0.875675 + 9 1 0 -2.205323 0.699702 0.850807 + 10 8 0 -1.232512 -0.818034 -0.087109 + 11 1 0 -0.301672 -0.959220 -0.240496 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088225 0.000000 + 3 H 1.094180 1.860436 0.000000 + 4 N 1.263062 2.027093 2.083908 0.000000 + 5 H 1.890131 2.878442 2.248637 1.019227 0.000000 + 6 H 2.686725 3.127900 3.371348 2.001936 2.274326 + 7 C 3.208746 3.581294 3.679736 2.856883 3.036803 + 8 H 3.856529 4.429704 4.126032 3.404421 3.251728 + 9 H 4.021518 4.170795 4.609844 3.657611 3.976692 + 10 O 2.816949 3.033421 3.042103 3.056923 3.351867 + 11 H 1.946548 2.262700 2.098329 2.432232 2.768354 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088626 0.000000 + 8 H 1.777485 1.093946 0.000000 + 9 H 1.753155 1.089994 1.774690 0.000000 + 10 O 2.085823 1.407688 2.067167 2.032134 0.000000 + 11 H 2.176562 1.945670 2.585902 2.750791 0.953900 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7691385 3.9750769 3.2576797 + Leave Link 202 at Thu Aug 8 23:22:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.7770439109 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039740887 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.7730698222 Hartrees. + Leave Link 301 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:22:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000250 0.000014 -0.000299 + Rot= 1.000000 -0.000160 0.000076 -0.000052 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.434688551127 + Leave Link 401 at Thu Aug 8 23:22:57 2024, MaxMem= 939524096 cpu: 17.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356017467694 + DIIS: error= 3.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356017467694 IErMin= 1 ErrMin= 3.76D-04 + ErrMax= 3.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-05 BMatP= 4.42D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.76D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + RMSDP=3.68D-05 MaxDP=1.64D-03 OVMax= 2.23D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.67D-05 CP: 1.00D+00 + E= -210.356055688792 Delta-E= -0.000038221098 Rises=F Damp=F + DIIS: error= 4.51D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356055688792 IErMin= 2 ErrMin= 4.51D-05 + ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.42D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.703D-01 0.107D+01 + Coeff: -0.703D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=7.83D-06 MaxDP=3.86D-04 DE=-3.82D-05 OVMax= 6.57D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.98D-06 CP: 1.00D+00 1.16D+00 + E= -210.356057292042 Delta-E= -0.000001603250 Rises=F Damp=F + DIIS: error= 2.85D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356057292042 IErMin= 3 ErrMin= 2.85D-05 + ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.472D-01 0.448D+00 0.600D+00 + Coeff: -0.472D-01 0.448D+00 0.600D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.06D-06 MaxDP=1.44D-04 DE=-1.60D-06 OVMax= 2.03D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.76D-06 CP: 1.00D+00 1.19D+00 8.94D-01 + E= -210.356057756427 Delta-E= -0.000000464385 Rises=F Damp=F + DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356057756427 IErMin= 4 ErrMin= 1.20D-05 + ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 6.33D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.164D-02-0.492D-01 0.206D+00 0.844D+00 + Coeff: -0.164D-02-0.492D-01 0.206D+00 0.844D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.10D-06 MaxDP=4.47D-05 DE=-4.64D-07 OVMax= 1.08D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.13D-07 CP: 1.00D+00 1.20D+00 1.04D+00 1.06D+00 + E= -210.356057826771 Delta-E= -0.000000070344 Rises=F Damp=F + DIIS: error= 2.87D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356057826771 IErMin= 5 ErrMin= 2.87D-06 + ErrMax= 2.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-09 BMatP= 6.46D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.309D-02-0.524D-01 0.177D-01 0.241D+00 0.791D+00 + Coeff: 0.309D-02-0.524D-01 0.177D-01 0.241D+00 0.791D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=3.57D-07 MaxDP=2.03D-05 DE=-7.03D-08 OVMax= 3.47D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.19D-07 CP: 1.00D+00 1.21D+00 1.07D+00 1.15D+00 1.18D+00 + E= -210.356057832171 Delta-E= -0.000000005400 Rises=F Damp=F + DIIS: error= 1.24D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356057832171 IErMin= 6 ErrMin= 1.24D-06 + ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-10 BMatP= 3.70D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.188D-01-0.145D-01 0.121D-01 0.333D+00 0.687D+00 + Coeff: 0.158D-02-0.188D-01-0.145D-01 0.121D-01 0.333D+00 0.687D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=8.71D-06 DE=-5.40D-09 OVMax= 1.18D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.66D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.17D+00 1.34D+00 + CP: 1.08D+00 + E= -210.356057833108 Delta-E= -0.000000000938 Rises=F Damp=F + DIIS: error= 4.57D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356057833108 IErMin= 7 ErrMin= 4.57D-07 + ErrMax= 4.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-11 BMatP= 7.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.660D-04 0.176D-02-0.693D-02-0.339D-01-0.151D-01 0.251D+00 + Coeff-Com: 0.803D+00 + Coeff: 0.660D-04 0.176D-02-0.693D-02-0.339D-01-0.151D-01 0.251D+00 + Coeff: 0.803D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=6.95D-08 MaxDP=4.87D-06 DE=-9.38D-10 OVMax= 6.70D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.83D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.42D+00 + CP: 1.25D+00 1.08D+00 + E= -210.356057833267 Delta-E= -0.000000000159 Rises=F Damp=F + DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356057833267 IErMin= 8 ErrMin= 1.76D-07 + ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.40D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-03 0.349D-02 0.130D-03-0.130D-01-0.563D-01-0.167D-01 + Coeff-Com: 0.279D+00 0.804D+00 + Coeff: -0.214D-03 0.349D-02 0.130D-03-0.130D-01-0.563D-01-0.167D-01 + Coeff: 0.279D+00 0.804D+00 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=2.59D-08 MaxDP=1.64D-06 DE=-1.59D-10 OVMax= 3.64D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.10D-08 CP: 1.00D+00 1.21D+00 1.08D+00 1.18D+00 1.44D+00 + CP: 1.30D+00 1.25D+00 1.22D+00 + E= -210.356057833293 Delta-E= -0.000000000026 Rises=F Damp=F + DIIS: error= 8.36D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356057833293 IErMin= 9 ErrMin= 8.36D-08 + ErrMax= 8.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-04-0.166D-03 0.102D-02 0.443D-02-0.192D-02-0.343D-01 + Coeff-Com: -0.831D-01 0.354D-01 0.108D+01 + Coeff: -0.110D-04-0.166D-03 0.102D-02 0.443D-02-0.192D-02-0.343D-01 + Coeff: -0.831D-01 0.354D-01 0.108D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=9.20D-09 MaxDP=2.85D-07 DE=-2.61D-11 OVMax= 1.89D-06 + + SCF Done: E(RwB97XD) = -210.356057833 A.U. after 9 cycles + NFock= 9 Conv=0.92D-08 -V/T= 2.0036 + KE= 2.095933923697D+02 PE=-7.415805726288D+02 EE= 1.968580526036D+02 + Leave Link 502 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 418.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.19003397D+02 + + Leave Link 801 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:23:41 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:24:32 2024, MaxMem= 939524096 cpu: 504.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.58D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.55D-02 6.71D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.71D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.48D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.09D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.74D-10 3.05D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.41D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.64D-14 2.44D-08. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 215 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 1876.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:27:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 1291.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.19077805D-01 9.98933613D-04-5.06988178D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.009211117 0.000527622 0.000666743 + 2 1 0.000870526 0.000109839 0.000080798 + 3 1 0.000607750 -0.000069081 0.000089706 + 4 7 0.010908514 0.000538814 -0.000673920 + 5 1 0.000612253 -0.000050712 -0.000079355 + 6 1 -0.001042570 -0.000091229 0.000889514 + 7 6 -0.009821779 -0.000499087 0.000245930 + 8 1 -0.000105616 0.000157508 -0.000226067 + 9 1 -0.001561326 -0.000397362 -0.000615439 + 10 8 -0.008819640 -0.000681888 0.001442994 + 11 1 -0.000859229 0.000455577 -0.001820904 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010908514 RMS 0.003451700 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.175379D+00 + 2 -0.120024D+00 0.901942D+00 + 3 -0.190982D-01 -0.238571D-01 0.639880D+00 + 4 -0.447034D-01 0.583741D-02 -0.542793D-02 0.289530D-01 + 5 0.583462D-02 -0.108799D+00 0.100676D+00 -0.108197D-01 0.131827D+00 + 6 -0.633143D-02 0.106549D+00 -0.273610D+00 0.811597D-02 -0.122430D+00 + 7 -0.549053D-01 0.177737D-01 0.274317D-01 0.815348D-02 0.214693D-03 + 8 0.163985D-01 -0.115512D+00 -0.969883D-01 -0.798857D-03 0.875749D-02 + 9 0.266446D-01 -0.100970D+00 -0.249553D+00 0.359078D-02 -0.136192D-01 + 10 -0.637119D-01 0.887836D-01 0.654281D-02 -0.791961D-02 0.179773D-02 + 11 0.955943D-01 -0.648009D+00 -0.276098D-01 0.205226D-02 -0.268850D-01 + 12 -0.159173D-02 0.323917D-01 -0.115386D+00 -0.494464D-02 0.335330D-01 + 13 0.276559D-02 0.557664D-02 -0.637573D-02 0.175054D-01 0.341448D-02 + 14 0.290403D-02 -0.296371D-01 0.483427D-01 0.357128D-02 -0.485338D-02 + 15 0.249700D-02 -0.138781D-01 -0.560678D-02 0.174217D-05 0.197135D-02 + 16 0.138204D-03 0.849927D-02 -0.179070D-03 -0.121536D-03 -0.288324D-03 + 17 0.168800D-02 0.126993D-03 -0.738210D-03 -0.420154D-03 -0.129816D-03 + 18 0.983377D-05 -0.472111D-04 0.201823D-03 -0.124414D-03 0.167002D-03 + 19 -0.397831D-02 -0.194636D-02 0.752060D-03 -0.128240D-03 0.812281D-04 + 20 -0.407129D-02 -0.753634D-02 -0.644548D-03 0.150882D-02 -0.320569D-04 + 21 -0.866608D-03 -0.296169D-02 0.222039D-03 0.129300D-03 0.104105D-03 + 22 0.533862D-03 0.813085D-03 -0.765279D-05 -0.310941D-03 -0.888389D-04 + 23 -0.715841D-04 0.465494D-04 0.211387D-03 -0.117897D-03 -0.147897D-05 + 24 0.354933D-04 -0.777347D-05 -0.289380D-04 0.178894D-04 -0.828890D-04 + 25 0.521639D-03 0.645179D-03 0.368846D-03 -0.163884D-03 0.368359D-04 + 26 -0.131131D-03 0.114211D-04 -0.245802D-03 -0.637067D-04 0.192601D-04 + 27 0.230205D-03 0.866417D-03 0.130259D-03 -0.117174D-03 -0.144071D-04 + 28 -0.128122D-01 -0.127170D-01 -0.218516D-02 0.111233D-02 0.974763D-05 + 29 0.664135D-02 0.305011D-02 0.446595D-03 -0.136532D-02 0.747752D-04 + 30 0.222284D-02 0.160252D-02 -0.218469D-02 -0.296591D-03 -0.248219D-03 + 31 0.773088D-03 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0.904358D-01 -0.809132D-01 0.253668D+00 + 25 0.129243D+00 0.947842D-02 -0.160935D-02 -0.105143D-01 0.177314D+00 + 26 -0.102065D-01 -0.741570D-02 0.260362D-02 0.629981D-02 -0.240120D-01 + 27 -0.196660D+00 0.195573D-01 -0.474897D-03 -0.204443D-01 -0.143602D+00 + 28 0.849730D-02 0.000000D+00 0.198969D-01 0.159186D-02 -0.344018D-02 + 29 -0.121738D-01 0.791007D-02 -0.319033D-01 0.218880D-02 0.621135D-02 + 30 -0.591181D-01 -0.295675D-02 0.243834D-01 0.139814D-01 0.245338D-02 + 31 0.421579D-02 -0.883596D-03 -0.968999D-03 0.110723D-02 -0.449336D-03 + 32 -0.883791D-02 0.112450D-02 -0.266312D-02 -0.332459D-03 0.126213D-02 + 33 -0.559711D-02 -0.123648D-02 0.269861D-02 -0.328804D-03 0.145613D-02 + 26 27 28 29 30 + 26 0.639324D-01 + 27 0.214418D-01 0.206087D+00 + 28 0.330078D-01 0.236966D-02 0.619673D+00 + 29 -0.190999D-01 -0.698987D-02 -0.107467D+00 0.376007D+00 + 30 -0.252816D-01 0.458739D-02 -0.936717D-01 0.380545D-01 0.459847D-01 + 31 -0.504476D-03 -0.289345D-02 -0.513787D+00 0.804875D-01 0.870849D-01 + 32 -0.555816D-02 0.499686D-03 0.356147D-01 -0.457044D-01 -0.866816D-02 + 33 -0.440031D-02 -0.890355D-03 0.832733D-01 -0.161219D-01 -0.605094D-02 + 31 32 33 + 31 0.529417D+00 + 32 -0.795375D-01 0.637187D-01 + 33 -0.868559D-01 0.171128D-01 0.109111D-01 + Leave Link 716 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 45 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011344 + Cycle 3 NS= 96 Truncation Error = 0.000000005 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 69 + Maximum DWI gradient std dev = 0.002268022 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356058 + Old End Point Energy = -210.356058 + Corrected End Point Energy = -210.356058 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000122 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 45 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.558993 -0.464805 0.046781 + 2 1 1.597283 -1.008122 0.988893 + 3 1 1.698543 -1.048141 -0.868354 + 4 7 1.366731 0.783344 0.068785 + 5 1 1.347019 1.172845 -0.872875 + 6 1 -0.590138 1.124652 0.317817 + 7 6 -1.481402 0.560888 0.047840 + 8 1 -1.898557 0.972974 -0.875668 + 9 1 -2.205312 0.699703 0.850801 + 10 8 -1.232509 -0.818034 -0.087110 + 11 1 -0.301726 -0.959220 -0.240481 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.45703 + # OF POINTS ALONG THE PATH = 45 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 46 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.563965 -0.464518 0.047147 + 2 1 0 1.602824 -1.007419 0.989414 + 3 1 0 1.702517 -1.048585 -0.867768 + 4 7 0 1.371764 0.783590 0.068469 + 5 1 0 1.350997 1.172524 -0.873392 + 6 1 0 -0.596817 1.124126 0.323631 + 7 6 0 -1.486695 0.560614 0.047969 + 8 1 0 -1.899191 0.974014 -0.877164 + 9 1 0 -2.215420 0.697118 0.846833 + 10 8 0 -1.236099 -0.818304 -0.086494 + 11 1 0 -0.306935 -0.956378 -0.252679 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088172 0.000000 + 3 H 1.094258 1.860311 0.000000 + 4 N 1.263001 2.027127 2.083939 0.000000 + 5 H 1.890147 2.878475 2.248761 1.019217 0.000000 + 6 H 2.696148 3.134513 3.380391 2.014046 2.286741 + 7 C 3.218295 3.590289 3.687705 2.867215 3.045625 + 8 H 3.862276 4.435572 4.130775 3.410224 3.256247 + 9 H 4.033937 4.183870 4.619261 3.671678 3.988047 + 10 O 2.825488 3.041846 3.049407 3.064478 3.357927 + 11 H 1.957572 2.278723 2.103506 2.438986 2.768799 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088769 0.000000 + 8 H 1.777814 1.094040 0.000000 + 9 H 1.753840 1.089889 1.774496 0.000000 + 10 O 2.085646 1.407939 2.068152 2.031421 0.000000 + 11 H 2.178224 1.945119 2.579083 2.754140 0.953954 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7696434 3.9496707 3.2408392 + Leave Link 202 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.6170327560 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039772595 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.6130554965 Hartrees. + Leave Link 301 at Thu Aug 8 23:29:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:29:53 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:29:53 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000255 0.000014 -0.000317 + Rot= 1.000000 -0.000169 0.000078 -0.000051 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.435388306618 + Leave Link 401 at Thu Aug 8 23:29:55 2024, MaxMem= 939524096 cpu: 17.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356491419625 + DIIS: error= 3.84D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356491419625 IErMin= 1 ErrMin= 3.84D-04 + ErrMax= 3.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 4.80D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.84D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.574 Goal= None Shift= 0.000 + RMSDP=3.84D-05 MaxDP=1.78D-03 OVMax= 2.35D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.83D-05 CP: 9.99D-01 + E= -210.356532851097 Delta-E= -0.000041431472 Rises=F Damp=F + DIIS: error= 4.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356532851097 IErMin= 2 ErrMin= 4.75D-05 + ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 4.80D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.715D-01 0.107D+01 + Coeff: -0.715D-01 0.107D+01 + Gap= 0.379 Goal= None Shift= 0.000 + RMSDP=8.18D-06 MaxDP=4.11D-04 DE=-4.14D-05 OVMax= 6.86D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.12D-06 CP: 9.99D-01 1.17D+00 + E= -210.356534568140 Delta-E= -0.000001717043 Rises=F Damp=F + DIIS: error= 2.88D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356534568140 IErMin= 3 ErrMin= 2.88D-05 + ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-07 BMatP= 1.40D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.469D-01 0.444D+00 0.603D+00 + Coeff: -0.469D-01 0.444D+00 0.603D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.12D-06 MaxDP=1.46D-04 DE=-1.72D-06 OVMax= 2.12D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.82D-06 CP: 9.99D-01 1.19D+00 8.95D-01 + E= -210.356535051746 Delta-E= -0.000000483606 Rises=F Damp=F + DIIS: error= 1.26D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356535051746 IErMin= 4 ErrMin= 1.26D-05 + ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-08 BMatP= 6.60D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-02-0.484D-01 0.214D+00 0.836D+00 + Coeff: -0.163D-02-0.484D-01 0.214D+00 0.836D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.13D-06 MaxDP=4.58D-05 DE=-4.84D-07 OVMax= 1.12D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.34D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.04D+00 + E= -210.356535127776 Delta-E= -0.000000076030 Rises=F Damp=F + DIIS: error= 2.91D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356535127776 IErMin= 5 ErrMin= 2.91D-06 + ErrMax= 2.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 7.15D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.304D-02-0.517D-01 0.197D-01 0.237D+00 0.792D+00 + Coeff: 0.304D-02-0.517D-01 0.197D-01 0.237D+00 0.792D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.68D-07 MaxDP=2.12D-05 DE=-7.60D-08 OVMax= 3.69D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.27D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.14D+00 1.19D+00 + E= -210.356535133383 Delta-E= -0.000000005606 Rises=F Damp=F + DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356535133383 IErMin= 6 ErrMin= 1.26D-06 + ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-10 BMatP= 3.90D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.189D-01-0.144D-01 0.127D-01 0.340D+00 0.679D+00 + Coeff: 0.159D-02-0.189D-01-0.144D-01 0.127D-01 0.340D+00 0.679D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.43D-07 MaxDP=9.06D-06 DE=-5.61D-09 OVMax= 1.26D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 6.87D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.35D+00 + CP: 1.08D+00 + E= -210.356535134378 Delta-E= -0.000000000995 Rises=F Damp=F + DIIS: error= 4.49D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356535134378 IErMin= 7 ErrMin= 4.49D-07 + ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-11 BMatP= 8.04D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.697D-04 0.163D-02-0.706D-02-0.327D-01-0.139D-01 0.241D+00 + Coeff-Com: 0.811D+00 + Coeff: 0.697D-04 0.163D-02-0.706D-02-0.327D-01-0.139D-01 0.241D+00 + Coeff: 0.811D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.21D-08 MaxDP=5.19D-06 DE=-9.95D-10 OVMax= 6.43D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.86D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.17D+00 1.42D+00 + CP: 1.25D+00 1.09D+00 + E= -210.356535134533 Delta-E= -0.000000000155 Rises=F Damp=F + DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356535134533 IErMin= 8 ErrMin= 1.71D-07 + ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.46D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.205D-03 0.335D-02 0.127D-04-0.125D-01-0.551D-01-0.161D-01 + Coeff-Com: 0.280D+00 0.801D+00 + Coeff: -0.205D-03 0.335D-02 0.127D-04-0.125D-01-0.551D-01-0.161D-01 + Coeff: 0.280D+00 0.801D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.63D-08 MaxDP=1.75D-06 DE=-1.55D-10 OVMax= 3.41D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.17D+00 1.44D+00 + CP: 1.30D+00 1.25D+00 1.21D+00 + E= -210.356535134566 Delta-E= -0.000000000032 Rises=F Damp=F + DIIS: error= 8.23D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356535134566 IErMin= 9 ErrMin= 8.23D-08 + ErrMax= 8.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.117D-04-0.131D-03 0.997D-03 0.405D-02-0.224D-02-0.318D-01 + Coeff-Com: -0.786D-01 0.395D-01 0.107D+01 + Coeff: -0.117D-04-0.131D-03 0.997D-03 0.405D-02-0.224D-02-0.318D-01 + Coeff: -0.786D-01 0.395D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=9.01D-09 MaxDP=3.33D-07 DE=-3.22D-11 OVMax= 1.75D-06 + + SCF Done: E(RwB97XD) = -210.356535135 A.U. after 9 cycles + NFock= 9 Conv=0.90D-08 -V/T= 2.0037 + KE= 2.095900406268D+02 PE=-7.412598776622D+02 EE= 1.967002464043D+02 + Leave Link 502 at Thu Aug 8 23:30:36 2024, MaxMem= 939524096 cpu: 400.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18919107D+02 + + Leave Link 801 at Thu Aug 8 23:30:36 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:30:37 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:30:37 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:31:26 2024, MaxMem= 939524096 cpu: 490.6 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.57D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.55D-02 6.69D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.70D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.12D-05 6.39D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.55D-08 5.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.73D-10 3.05D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.42D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.60D-14 2.46D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.11D-16 3.01D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 1910.3 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:34:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 1353.2 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.16086133D-01 3.11846475D-05-5.13194393D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008886234 0.000514613 0.000661545 + 2 1 0.000825334 0.000105588 0.000079385 + 3 1 0.000606638 -0.000065724 0.000091181 + 4 7 0.010478369 0.000510694 -0.000675870 + 5 1 0.000604080 -0.000047495 -0.000077561 + 6 1 -0.001023296 -0.000076806 0.000883619 + 7 6 -0.009445368 -0.000490094 0.000232382 + 8 1 -0.000083174 0.000154989 -0.000219097 + 9 1 -0.001512642 -0.000392620 -0.000610786 + 10 8 -0.008448377 -0.000646060 0.001513178 + 11 1 -0.000887799 0.000432915 -0.001877976 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010478369 RMS 0.003323268 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174920D+00 + 2 -0.119953D+00 0.902406D+00 + 3 -0.184682D-01 -0.242314D-01 0.640036D+00 + 4 -0.447749D-01 0.581934D-02 -0.554581D-02 0.289012D-01 + 5 0.587204D-02 -0.108773D+00 0.100692D+00 -0.108849D-01 0.131777D+00 + 6 -0.649813D-02 0.106561D+00 -0.273791D+00 0.824256D-02 -0.122416D+00 + 7 -0.549582D-01 0.176786D-01 0.271672D-01 0.818884D-02 0.206397D-03 + 8 0.162733D-01 -0.115582D+00 -0.970248D-01 -0.768390D-03 0.875280D-02 + 9 0.263529D-01 -0.100962D+00 -0.249307D+00 0.355488D-02 -0.136555D-01 + 10 -0.636246D-01 0.889412D-01 0.639862D-02 -0.797343D-02 0.180745D-02 + 11 0.955172D-01 -0.648510D+00 -0.272647D-01 0.210456D-02 -0.268505D-01 + 12 -0.173782D-02 0.326673D-01 -0.115411D+00 -0.496384D-02 0.335405D-01 + 13 0.274083D-02 0.557306D-02 -0.642040D-02 0.175248D-01 0.341402D-02 + 14 0.294726D-02 -0.296210D-01 0.483544D-01 0.357757D-02 -0.484869D-02 + 15 0.249091D-02 -0.138935D-01 -0.564885D-02 -0.284927D-05 0.197850D-02 + 16 0.950426D-05 0.817540D-02 -0.168054D-03 -0.873528D-04 -0.274443D-03 + 17 0.164932D-02 0.105096D-03 -0.718804D-03 -0.408440D-03 -0.127838D-03 + 18 0.191648D-04 -0.598576D-04 0.209072D-03 -0.128266D-03 0.165411D-03 + 19 -0.382424D-02 -0.184182D-02 0.761292D-03 -0.129339D-03 0.826660D-04 + 20 -0.395653D-02 -0.721255D-02 -0.652313D-03 0.145913D-02 -0.354247D-04 + 21 -0.851893D-03 -0.287168D-02 0.186842D-03 0.134692D-03 0.102271D-03 + 22 0.517245D-03 0.777003D-03 -0.334063D-05 -0.298387D-03 -0.873300D-04 + 23 -0.698487D-04 0.355248D-04 0.207083D-03 -0.115359D-03 -0.196726D-05 + 24 0.381377D-04 0.274106D-05 -0.282923D-04 0.150451D-04 -0.826598D-04 + 25 0.508805D-03 0.600078D-03 0.363430D-03 -0.158986D-03 0.364706D-04 + 26 -0.124950D-03 -0.386416D-05 -0.240530D-03 -0.632163D-04 0.197457D-04 + 27 0.229067D-03 0.841546D-03 0.133441D-03 -0.115215D-03 -0.138205D-04 + 28 -0.123439D-01 -0.122789D-01 -0.221285D-02 0.104885D-02 0.128739D-05 + 29 0.637782D-02 0.282172D-02 0.429446D-03 -0.131652D-02 0.750136D-04 + 30 0.225019D-02 0.159514D-02 -0.212573D-02 -0.278765D-03 -0.236674D-03 + 31 0.829088D-03 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-0.734735D-02 0.912522D-02 -0.245294D-01 -0.890045D-01 0.294887D-01 + 23 -0.385750D-02 0.782351D-02 -0.132642D-01 0.273583D-01 -0.723640D-01 + 24 -0.639977D-03 0.206409D-02 -0.570330D-02 -0.805036D-01 0.709921D-01 + 25 -0.162909D-01 0.169773D-02 0.212942D-01 -0.168538D+00 0.157326D-01 + 26 -0.879883D-02 0.309249D-02 0.124701D-01 0.770418D-02 -0.453843D-01 + 27 -0.647776D-02 0.139310D-02 0.751970D-02 0.130669D+00 -0.158154D-01 + 28 0.128946D-01 -0.231990D-01 0.913100D-04 -0.989779D-01 0.489624D-01 + 29 0.217335D-02 -0.344852D-01 -0.372813D-02 0.482900D-02 -0.243039D+00 + 30 0.197788D-02 -0.105728D-01 -0.330115D-03 0.387624D-02 -0.171136D-01 + 31 -0.416962D-02 -0.407562D-02 -0.105852D-02 -0.532661D-02 0.907641D-02 + 32 0.922214D-03 0.193243D-02 -0.391480D-03 0.435063D-01 -0.136722D-01 + 33 0.105166D-02 0.673313D-03 0.142738D-02 0.492523D-02 -0.733917D-03 + 21 22 23 24 25 + 21 0.568935D+00 + 22 -0.803954D-01 0.879773D-01 + 23 0.675608D-01 -0.403000D-01 0.962428D-01 + 24 -0.241905D+00 0.894518D-01 -0.812858D-01 0.254191D+00 + 25 0.129469D+00 0.944631D-02 -0.158638D-02 -0.103570D-01 0.179199D+00 + 26 -0.977470D-02 -0.748044D-02 0.258593D-02 0.629799D-02 -0.237604D-01 + 27 -0.195362D+00 0.196981D-01 -0.456158D-03 -0.203676D-01 -0.143836D+00 + 28 0.895479D-02 0.318027D-04 0.196407D-01 0.153793D-02 -0.358243D-02 + 29 -0.116503D-01 0.799760D-02 -0.319776D-01 0.219906D-02 0.620038D-02 + 30 -0.593584D-01 -0.299070D-02 0.245206D-01 0.139837D-01 0.249589D-02 + 31 0.423221D-02 -0.849921D-03 -0.939102D-03 0.106806D-02 -0.357466D-03 + 32 -0.951512D-02 0.109916D-02 -0.253966D-02 -0.289640D-03 0.126889D-02 + 33 -0.551590D-02 -0.123839D-02 0.261707D-02 -0.302260D-03 0.142494D-02 + 26 27 28 29 30 + 26 0.638286D-01 + 27 0.209509D-01 0.204669D+00 + 28 0.332042D-01 0.238397D-02 0.617340D+00 + 29 -0.188204D-01 -0.683887D-02 -0.105966D+00 0.375519D+00 + 30 -0.252355D-01 0.445297D-02 -0.101237D+00 0.381535D-01 0.490635D-01 + 31 -0.475655D-03 -0.288623D-02 -0.511986D+00 0.789406D-01 0.941051D-01 + 32 -0.565732D-02 0.487441D-03 0.337733D-01 -0.454290D-01 -0.867418D-02 + 33 -0.435182D-02 -0.841185D-03 0.903741D-01 -0.168836D-01 -0.881560D-02 + 31 32 33 + 31 0.527031D+00 + 32 -0.778535D-01 0.633613D-01 + 33 -0.938972D-01 0.177656D-01 0.135838D-01 + Leave Link 716 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 46 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011621 + Cycle 3 NS= 96 Truncation Error = 0.000000006 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000013 at pt 71 + Maximum DWI gradient std dev = 0.002504987 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356535 + Old End Point Energy = -210.356535 + Corrected End Point Energy = -210.356535 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000131 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 46 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.563965 -0.464518 0.047146 + 2 1 1.602827 -1.007417 0.989415 + 3 1 1.702516 -1.048585 -0.867767 + 4 7 1.371764 0.783591 0.068468 + 5 1 1.350996 1.172525 -0.873392 + 6 1 -0.596834 1.124127 0.323630 + 7 6 -1.486695 0.560613 0.047970 + 8 1 -1.899189 0.974009 -0.877156 + 9 1 -2.215410 0.697119 0.846827 + 10 8 -1.236095 -0.818304 -0.086495 + 11 1 -0.306995 -0.956376 -0.252663 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.53415 + # OF POINTS ALONG THE PATH = 46 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 47 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.568898 -0.464230 0.047520 + 2 1 0 1.608226 -1.006721 0.989942 + 3 1 0 1.706591 -1.049022 -0.867154 + 4 7 0 1.376741 0.783831 0.068141 + 5 1 0 1.355039 1.172216 -0.873913 + 6 1 0 -0.603586 1.123666 0.329565 + 7 6 0 -1.491932 0.560338 0.048096 + 8 1 0 -1.899697 0.975059 -0.878651 + 9 1 0 -2.225493 0.694487 0.842774 + 10 8 0 -1.239636 -0.818566 -0.085832 + 11 1 0 -0.312499 -0.953605 -0.265608 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088118 0.000000 + 3 H 1.094335 1.860180 0.000000 + 4 N 1.262936 2.027160 2.083969 0.000000 + 5 H 1.890167 2.878511 2.248896 1.019206 0.000000 + 6 H 2.705670 3.141140 3.389635 2.026210 2.299333 + 7 C 3.227758 3.599129 3.695710 2.877436 3.054463 + 8 H 3.867881 4.441240 4.135499 3.415850 3.260706 + 9 H 4.046289 4.196805 4.628710 3.685665 3.999432 + 10 O 2.833937 3.050083 3.056767 3.071939 3.364019 + 11 H 1.969058 2.295302 2.108953 2.446140 2.769446 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.088909 0.000000 + 8 H 1.778137 1.094132 0.000000 + 9 H 1.754469 1.089780 1.774308 0.000000 + 10 O 2.085517 1.408178 2.069138 2.030653 0.000000 + 11 H 2.180371 1.944607 2.571919 2.757583 0.954012 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7699452 3.9247212 3.2242764 + Leave Link 202 at Thu Aug 8 23:36:56 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.4586626137 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039802132 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.4546824004 Hartrees. + Leave Link 301 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:36:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000260 0.000013 -0.000336 + Rot= 1.000000 -0.000177 0.000079 -0.000050 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.436070732743 + Leave Link 401 at Thu Aug 8 23:36:59 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.356951601528 + DIIS: error= 3.91D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.356951601528 IErMin= 1 ErrMin= 3.91D-04 + ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-05 BMatP= 5.23D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.573 Goal= None Shift= 0.000 + RMSDP=4.00D-05 MaxDP=1.92D-03 OVMax= 2.47D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.98D-05 CP: 9.99D-01 + E= -210.356996488729 Delta-E= -0.000044887201 Rises=F Damp=F + DIIS: error= 5.00D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.356996488729 IErMin= 2 ErrMin= 5.00D-05 + ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-06 BMatP= 5.23D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.725D-01 0.107D+01 + Coeff: -0.725D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.53D-06 MaxDP=4.37D-04 DE=-4.49D-05 OVMax= 7.17D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.28D-06 CP: 9.99D-01 1.17D+00 + E= -210.356998325991 Delta-E= -0.000001837262 Rises=F Damp=F + DIIS: error= 2.93D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.356998325991 IErMin= 3 ErrMin= 2.93D-05 + ErrMax= 2.93D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-07 BMatP= 1.50D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.466D-01 0.441D+00 0.606D+00 + Coeff: -0.466D-01 0.441D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.19D-06 MaxDP=1.49D-04 DE=-1.84D-06 OVMax= 2.26D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.88D-06 CP: 9.99D-01 1.19D+00 8.95D-01 + E= -210.356998835306 Delta-E= -0.000000509316 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.356998835306 IErMin= 4 ErrMin= 1.32D-05 + ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-08 BMatP= 6.96D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.163D-02-0.476D-01 0.219D+00 0.830D+00 + Coeff: -0.163D-02-0.476D-01 0.219D+00 0.830D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.16D-06 MaxDP=4.68D-05 DE=-5.09D-07 OVMax= 1.17D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.56D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.04D+00 + E= -210.356998917329 Delta-E= -0.000000082022 Rises=F Damp=F + DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.356998917329 IErMin= 5 ErrMin= 2.93D-06 + ErrMax= 2.93D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 7.86D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.300D-02-0.511D-01 0.216D-01 0.235D+00 0.791D+00 + Coeff: 0.300D-02-0.511D-01 0.216D-01 0.235D+00 0.791D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.79D-07 MaxDP=2.19D-05 DE=-8.20D-08 OVMax= 3.91D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.35D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.13D+00 1.19D+00 + E= -210.356998923186 Delta-E= -0.000000005858 Rises=F Damp=F + DIIS: error= 1.29D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.356998923186 IErMin= 6 ErrMin= 1.29D-06 + ErrMax= 1.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.74D-10 BMatP= 4.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.159D-02-0.190D-01-0.142D-01 0.132D-01 0.344D+00 0.674D+00 + Coeff: 0.159D-02-0.190D-01-0.142D-01 0.132D-01 0.344D+00 0.674D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.47D-07 MaxDP=9.43D-06 DE=-5.86D-09 OVMax= 1.37D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.09D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.15D+00 1.35D+00 + CP: 1.08D+00 + E= -210.356998924245 Delta-E= -0.000000001059 Rises=F Damp=F + DIIS: error= 4.36D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.356998924245 IErMin= 7 ErrMin= 4.36D-07 + ErrMax= 4.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-11 BMatP= 8.74D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.772D-04 0.146D-02-0.717D-02-0.317D-01-0.118D-01 0.235D+00 + Coeff-Com: 0.814D+00 + Coeff: 0.772D-04 0.146D-02-0.717D-02-0.317D-01-0.118D-01 0.235D+00 + Coeff: 0.814D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.45D-08 MaxDP=5.49D-06 DE=-1.06D-09 OVMax= 6.48D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.90D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.42D+00 + CP: 1.24D+00 1.10D+00 + E= -210.356998924405 Delta-E= -0.000000000160 Rises=F Damp=F + DIIS: error= 1.71D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.356998924405 IErMin= 8 ErrMin= 1.71D-07 + ErrMax= 1.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.60D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.196D-03 0.322D-02-0.986D-04-0.122D-01-0.534D-01-0.155D-01 + Coeff-Com: 0.280D+00 0.798D+00 + Coeff: -0.196D-03 0.322D-02-0.986D-04-0.122D-01-0.534D-01-0.155D-01 + Coeff: 0.280D+00 0.798D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.68D-08 MaxDP=1.86D-06 DE=-1.60D-10 OVMax= 3.14D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.08D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.16D+00 1.45D+00 + CP: 1.30D+00 1.26D+00 1.20D+00 + E= -210.356998924427 Delta-E= -0.000000000022 Rises=F Damp=F + DIIS: error= 7.95D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.356998924427 IErMin= 9 ErrMin= 7.95D-08 + ErrMax= 7.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-13 BMatP= 1.22D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.126D-04-0.940D-04 0.958D-03 0.366D-02-0.255D-02-0.296D-01 + Coeff-Com: -0.731D-01 0.442D-01 0.106D+01 + Coeff: -0.126D-04-0.940D-04 0.958D-03 0.366D-02-0.255D-02-0.296D-01 + Coeff: -0.731D-01 0.442D-01 0.106D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.83D-09 MaxDP=3.85D-07 DE=-2.19D-11 OVMax= 1.58D-06 + + SCF Done: E(RwB97XD) = -210.356998924 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0037 + KE= 2.095867758861D+02 PE=-7.409427193602D+02 EE= 1.965442621493D+02 + Leave Link 502 at Thu Aug 8 23:37:41 2024, MaxMem= 939524096 cpu: 411.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18823205D+02 + + Leave Link 801 at Thu Aug 8 23:37:41 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:37:42 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:37:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:38:35 2024, MaxMem= 939524096 cpu: 533.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.57D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-02 6.66D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.01D-03 6.68D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.29D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.53D-08 4.91D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.03D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.82D-12 2.46D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.44D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.58D-16 2.86D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:41:49 2024, MaxMem= 939524096 cpu: 1910.7 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:41:50 2024, MaxMem= 939524096 cpu: 2.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:41:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 1299.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.12680264D-01-1.04310013D-03-5.19809309D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008562137 0.000499154 0.000654941 + 2 1 0.000780653 0.000101538 0.000078152 + 3 1 0.000603935 -0.000062936 0.000092603 + 4 7 0.010063442 0.000487972 -0.000677311 + 5 1 0.000597682 -0.000044626 -0.000076260 + 6 1 -0.000991768 -0.000068315 0.000874187 + 7 6 -0.009090424 -0.000478015 0.000224834 + 8 1 -0.000062954 0.000151600 -0.000212188 + 9 1 -0.001467232 -0.000389036 -0.000606613 + 10 8 -0.008078895 -0.000611357 0.001579096 + 11 1 -0.000916576 0.000414023 -0.001931441 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.010063442 RMS 0.003198557 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174673D+00 + 2 -0.119790D+00 0.902914D+00 + 3 -0.178167D-01 -0.245886D-01 0.640214D+00 + 4 -0.448498D-01 0.578765D-02 -0.563927D-02 0.288457D-01 + 5 0.589424D-02 -0.108750D+00 0.100712D+00 -0.109358D-01 0.131729D+00 + 6 -0.664274D-02 0.106576D+00 -0.273974D+00 0.834002D-02 -0.122405D+00 + 7 -0.550108D-01 0.176025D-01 0.269284D-01 0.822371D-02 0.199129D-03 + 8 0.161577D-01 -0.115651D+00 -0.970580D-01 -0.739753D-03 0.874759D-02 + 9 0.260929D-01 -0.100950D+00 -0.249051D+00 0.352263D-02 -0.136920D-01 + 10 -0.635033D-01 0.891198D-01 0.626001D-02 -0.799867D-02 0.181619D-02 + 11 0.954696D-01 -0.649002D+00 -0.269083D-01 0.215241D-02 -0.268168D-01 + 12 -0.187460D-02 0.329497D-01 -0.115433D+00 -0.498871D-02 0.335462D-01 + 13 0.272346D-02 0.557284D-02 -0.646446D-02 0.175427D-01 0.341383D-02 + 14 0.298574D-02 -0.296056D-01 0.483664D-01 0.358346D-02 -0.484389D-02 + 15 0.249016D-02 -0.139084D-01 -0.569161D-02 -0.591655D-05 0.198654D-02 + 16 -0.135339D-03 0.783775D-02 -0.146593D-03 -0.872784D-04 -0.263976D-03 + 17 0.158967D-02 0.797444D-04 -0.702356D-03 -0.396527D-03 -0.125419D-03 + 18 0.240050D-04 -0.728905D-04 0.215471D-03 -0.130380D-03 0.164369D-03 + 19 -0.366455D-02 -0.172971D-02 0.768746D-03 -0.119109D-03 0.847165D-04 + 20 -0.380631D-02 -0.688226D-02 -0.656063D-03 0.141941D-02 -0.386487D-04 + 21 -0.830047D-03 -0.277651D-02 0.153463D-03 0.143892D-03 0.100688D-03 + 22 0.500841D-03 0.740836D-03 0.000000D+00 -0.287645D-03 -0.859496D-04 + 23 -0.727176D-04 0.235399D-04 0.202385D-03 -0.113350D-03 -0.240630D-05 + 24 0.407155D-04 0.123039D-04 -0.276216D-04 0.117404D-04 -0.824897D-04 + 25 0.494957D-03 0.554082D-03 0.357933D-03 -0.156323D-03 0.360060D-04 + 26 -0.125625D-03 -0.213271D-04 -0.236236D-03 -0.636607D-04 0.202412D-04 + 27 0.226175D-03 0.815709D-03 0.136241D-03 -0.113822D-03 -0.132561D-04 + 28 -0.118029D-01 -0.118188D-01 -0.223492D-02 0.983837D-03 -0.775879D-05 + 29 0.611533D-02 0.259341D-02 0.411404D-03 -0.127174D-02 0.751725D-04 + 30 0.227765D-02 0.158389D-02 -0.206568D-02 -0.261717D-03 -0.225468D-03 + 31 0.574748D-03 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-0.724485D-02 0.911446D-02 -0.245407D-01 -0.881601D-01 0.291297D-01 + 23 -0.381585D-02 0.784307D-02 -0.132537D-01 0.271264D-01 -0.726260D-01 + 24 -0.686145D-03 0.214405D-02 -0.588356D-02 -0.795341D-01 0.712425D-01 + 25 -0.163600D-01 0.166304D-02 0.211141D-01 -0.170275D+00 0.155121D-01 + 26 -0.887603D-02 0.305964D-02 0.124225D-01 0.735500D-02 -0.453992D-01 + 27 -0.665022D-02 0.140219D-02 0.764394D-02 0.130924D+00 -0.154789D-01 + 28 0.127921D-01 -0.231712D-01 0.170318D-03 -0.987655D-01 0.491209D-01 + 29 0.240027D-02 -0.345617D-01 -0.379563D-02 0.487291D-02 -0.243021D+00 + 30 0.203367D-02 -0.108103D-01 -0.243192D-03 0.438300D-02 -0.171527D-01 + 31 -0.387044D-02 -0.403911D-02 -0.108681D-02 -0.545541D-02 0.858326D-02 + 32 0.852270D-03 0.189305D-02 -0.422806D-03 0.435336D-01 -0.135511D-01 + 33 0.107642D-02 0.718229D-03 0.138231D-02 0.488817D-02 -0.675918D-03 + 21 22 23 24 25 + 21 0.569152D+00 + 22 -0.794968D-01 0.869975D-01 + 23 0.678554D-01 -0.399079D-01 0.964599D-01 + 24 -0.242361D+00 0.884533D-01 -0.816665D-01 0.254718D+00 + 25 0.129697D+00 0.941087D-02 -0.156514D-02 -0.101998D-01 0.181110D+00 + 26 -0.932736D-02 -0.754862D-02 0.256577D-02 0.629449D-02 -0.234957D-01 + 27 -0.194036D+00 0.198383D-01 -0.438589D-03 -0.202837D-01 -0.144065D+00 + 28 0.942182D-02 0.676218D-04 0.193796D-01 0.148297D-02 -0.372296D-02 + 29 -0.110843D-01 0.808045D-02 -0.320557D-01 0.220665D-02 0.617865D-02 + 30 -0.596274D-01 -0.302617D-02 0.246652D-01 0.139814D-01 0.254248D-02 + 31 0.425316D-02 -0.820459D-03 -0.906742D-03 0.102711D-02 -0.267920D-03 + 32 -0.102290D-01 0.107258D-02 -0.240957D-02 -0.245392D-03 0.127548D-02 + 33 -0.543129D-02 -0.124013D-02 0.253207D-02 -0.272894D-03 0.138925D-02 + 26 27 28 29 30 + 26 0.637245D-01 + 27 0.204537D-01 0.203222D+00 + 28 0.334008D-01 0.240087D-02 0.614570D+00 + 29 -0.185377D-01 -0.668610D-02 -0.104464D+00 0.375035D+00 + 30 -0.252003D-01 0.431015D-02 -0.109187D+00 0.382575D-01 0.525557D-01 + 31 -0.438451D-03 -0.287721D-02 -0.509832D+00 0.773967D-01 0.101471D+00 + 32 -0.575818D-02 0.473938D-03 0.319413D-01 -0.451507D-01 -0.866916D-02 + 33 -0.429567D-02 -0.787164D-03 0.978356D-01 -0.176849D-01 -0.119566D-01 + 31 32 33 + 31 0.524643D+00 + 32 -0.760438D-01 0.630321D-01 + 33 -0.101189D+00 0.184790D-01 0.166556D-01 + Leave Link 716 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 47 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011793 + Cycle 3 NS= 96 Truncation Error = 0.000000007 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000016 at pt 17 + Maximum DWI gradient std dev = 0.002781241 at pt 25 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.356999 + Old End Point Energy = -210.356999 + Corrected End Point Energy = -210.356999 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000138 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 47 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.568898 -0.464230 0.047519 + 2 1 1.608229 -1.006720 0.989942 + 3 1 1.706590 -1.049021 -0.867153 + 4 7 1.376741 0.783831 0.068140 + 5 1 1.355040 1.172216 -0.873914 + 6 1 -0.603590 1.123662 0.329561 + 7 6 -1.491933 0.560337 0.048097 + 8 1 -1.899696 0.975054 -0.878642 + 9 1 -2.225484 0.694488 0.842768 + 10 8 -1.239632 -0.818566 -0.085832 + 11 1 -0.312565 -0.953600 -0.265590 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.61127 + # OF POINTS ALONG THE PATH = 47 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 48 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:44:00 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.573788 -0.463943 0.047901 + 2 1 0 1.613477 -1.006031 0.990476 + 3 1 0 1.710764 -1.049452 -0.866512 + 4 7 0 1.381659 0.784069 0.067803 + 5 1 0 1.359163 1.171917 -0.874441 + 6 1 0 -0.610338 1.123209 0.335581 + 7 6 0 -1.497118 0.560062 0.048224 + 8 1 0 -1.900083 0.976112 -0.880133 + 9 1 0 -2.235547 0.691809 0.838632 + 10 8 0 -1.243119 -0.818821 -0.085122 + 11 1 0 -0.318383 -0.950871 -0.279285 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088063 0.000000 + 3 H 1.094411 1.860042 0.000000 + 4 N 1.262871 2.027195 2.084000 0.000000 + 5 H 1.890190 2.878550 2.249038 1.019194 0.000000 + 6 H 2.715183 3.147682 3.398971 2.038326 2.312025 + 7 C 3.237136 3.607809 3.703753 2.887546 3.063335 + 8 H 3.873343 4.446704 4.140207 3.421300 3.265128 + 9 H 4.058578 4.209597 4.638198 3.699577 4.010868 + 10 O 2.842287 3.058120 3.064178 3.079302 3.370154 + 11 H 1.981024 2.312448 2.114708 2.453696 2.770307 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089077 0.000000 + 8 H 1.778494 1.094224 0.000000 + 9 H 1.755127 1.089669 1.774124 0.000000 + 10 O 2.085398 1.408409 2.070128 2.029836 0.000000 + 11 H 2.182912 1.944119 2.564383 2.761097 0.954083 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7700589 3.9002268 3.2079948 + Leave Link 202 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.3018737057 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039829055 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.2978908002 Hartrees. + Leave Link 301 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:44:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000264 0.000010 -0.000356 + Rot= 1.000000 -0.000185 0.000080 -0.000048 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.436738627787 + Leave Link 401 at Thu Aug 8 23:44:03 2024, MaxMem= 939524096 cpu: 15.9 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.357398220840 + DIIS: error= 3.98D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.357398220840 IErMin= 1 ErrMin= 3.98D-04 + ErrMax= 3.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 5.67D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.98D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.572 Goal= None Shift= 0.000 + RMSDP=4.14D-05 MaxDP=2.04D-03 OVMax= 2.59D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.12D-05 CP: 9.99D-01 + E= -210.357446715020 Delta-E= -0.000048494180 Rises=F Damp=F + DIIS: error= 5.26D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.357446715020 IErMin= 2 ErrMin= 5.26D-05 + ErrMax= 5.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 5.67D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.730D-01 0.107D+01 + Coeff: -0.730D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.87D-06 MaxDP=4.62D-04 DE=-4.85D-05 OVMax= 7.48D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.45D-06 CP: 9.99D-01 1.17D+00 + E= -210.357448673399 Delta-E= -0.000001958379 Rises=F Damp=F + DIIS: error= 3.06D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.357448673399 IErMin= 3 ErrMin= 3.06D-05 + ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 1.62D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.440D+00 0.606D+00 + Coeff: -0.465D-01 0.440D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.27D-06 MaxDP=1.52D-04 DE=-1.96D-06 OVMax= 2.39D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 1.94D-06 CP: 9.99D-01 1.19D+00 8.92D-01 + E= -210.357449216333 Delta-E= -0.000000542933 Rises=F Damp=F + DIIS: error= 1.37D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.357449216333 IErMin= 4 ErrMin= 1.37D-05 + ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-08 BMatP= 7.44D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.469D-01 0.221D+00 0.827D+00 + Coeff: -0.162D-02-0.469D-01 0.221D+00 0.827D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=4.83D-05 DE=-5.43D-07 OVMax= 1.23D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.78D-07 CP: 9.99D-01 1.21D+00 1.04D+00 1.03D+00 + E= -210.357449304200 Delta-E= -0.000000087867 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.357449304200 IErMin= 5 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-09 BMatP= 8.54D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.296D-02-0.506D-01 0.231D-01 0.236D+00 0.789D+00 + Coeff: 0.296D-02-0.506D-01 0.231D-01 0.236D+00 0.789D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=3.90D-07 MaxDP=2.26D-05 DE=-8.79D-08 OVMax= 4.12D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.43D-07 CP: 9.99D-01 1.21D+00 1.07D+00 1.12D+00 1.19D+00 + E= -210.357449310344 Delta-E= -0.000000006144 Rises=F Damp=F + DIIS: error= 1.30D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.357449310344 IErMin= 6 ErrMin= 1.30D-06 + ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-10 BMatP= 4.44D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.158D-02-0.191D-01-0.140D-01 0.137D-01 0.346D+00 0.672D+00 + Coeff: 0.158D-02-0.191D-01-0.140D-01 0.137D-01 0.346D+00 0.672D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.52D-07 MaxDP=9.82D-06 DE=-6.14D-09 OVMax= 1.49D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.33D-08 CP: 9.99D-01 1.21D+00 1.07D+00 1.14D+00 1.35D+00 + CP: 1.08D+00 + E= -210.357449311446 Delta-E= -0.000000001102 Rises=F Damp=F + DIIS: error= 4.23D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.357449311446 IErMin= 7 ErrMin= 4.23D-07 + ErrMax= 4.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-11 BMatP= 9.39D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.891D-04 0.124D-02-0.727D-02-0.309D-01-0.865D-02 0.232D+00 + Coeff-Com: 0.813D+00 + Coeff: 0.891D-04 0.124D-02-0.727D-02-0.309D-01-0.865D-02 0.232D+00 + Coeff: 0.813D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.67D-08 MaxDP=5.76D-06 DE=-1.10D-09 OVMax= 7.13D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 2.95D-08 CP: 9.99D-01 1.21D+00 1.07D+00 1.15D+00 1.42D+00 + CP: 1.25D+00 1.10D+00 + E= -210.357449311614 Delta-E= -0.000000000168 Rises=F Damp=F + DIIS: error= 1.72D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.357449311614 IErMin= 8 ErrMin= 1.72D-07 + ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-11 BMatP= 9.85D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-03 0.310D-02-0.200D-03-0.119D-01-0.515D-01-0.151D-01 + Coeff-Com: 0.279D+00 0.797D+00 + Coeff: -0.188D-03 0.310D-02-0.200D-03-0.119D-01-0.515D-01-0.151D-01 + Coeff: 0.279D+00 0.797D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.76D-08 MaxDP=1.99D-06 DE=-1.68D-10 OVMax= 2.81D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.21D+00 1.08D+00 1.15D+00 1.45D+00 + CP: 1.30D+00 1.26D+00 1.19D+00 + E= -210.357449311637 Delta-E= -0.000000000023 Rises=F Damp=F + DIIS: error= 7.46D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.357449311637 IErMin= 9 ErrMin= 7.46D-08 + ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-13 BMatP= 1.23D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-04-0.555D-04 0.903D-03 0.329D-02-0.283D-02-0.276D-01 + Coeff-Com: -0.669D-01 0.492D-01 0.104D+01 + Coeff: -0.135D-04-0.555D-04 0.903D-03 0.329D-02-0.283D-02-0.276D-01 + Coeff: -0.669D-01 0.492D-01 0.104D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.69D-09 MaxDP=4.37D-07 DE=-2.28D-11 OVMax= 1.36D-06 + + SCF Done: E(RwB97XD) = -210.357449312 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0037 + KE= 2.095835257358D+02 PE=-7.406289553737D+02 EE= 1.963900895261D+02 + Leave Link 502 at Thu Aug 8 23:44:47 2024, MaxMem= 939524096 cpu: 431.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18712556D+02 + + Leave Link 801 at Thu Aug 8 23:44:47 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:44:48 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:44:48 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:45:38 2024, MaxMem= 939524096 cpu: 499.2 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.56D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-02 6.63D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 1.00D-03 6.65D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.11D-05 6.18D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.51D-08 4.82D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.72D-10 3.00D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.83D-12 2.50D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.58D-14 2.39D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.24D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 1896.6 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:48:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:51:00 2024, MaxMem= 939524096 cpu: 1287.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.08943083D-01-2.22663244D-03-5.26851814D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.008232339 0.000480865 0.000645890 + 2 1 0.000735663 0.000097590 0.000076943 + 3 1 0.000600495 -0.000060320 0.000093796 + 4 7 0.009649377 0.000469191 -0.000677277 + 5 1 0.000592909 -0.000042011 -0.000075215 + 6 1 -0.000954378 -0.000068997 0.000856933 + 7 6 -0.008738625 -0.000460672 0.000224698 + 8 1 -0.000044311 0.000147848 -0.000204681 + 9 1 -0.001421013 -0.000383680 -0.000600827 + 10 8 -0.007706227 -0.000579988 0.001635311 + 11 1 -0.000946228 0.000400175 -0.001975572 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009649377 RMS 0.003073455 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174540D+00 + 2 -0.119560D+00 0.903444D+00 + 3 -0.172021D-01 -0.249344D-01 0.640412D+00 + 4 -0.449278D-01 0.574238D-02 -0.570766D-02 0.287857D-01 + 5 0.590064D-02 -0.108729D+00 0.100734D+00 -0.109715D-01 0.131683D+00 + 6 -0.676255D-02 0.106595D+00 -0.274157D+00 0.840677D-02 -0.122397D+00 + 7 -0.550574D-01 0.175496D-01 0.267178D-01 0.825830D-02 0.193081D-03 + 8 0.160533D-01 -0.115721D+00 -0.970902D-01 -0.712887D-03 0.874199D-02 + 9 0.258671D-01 -0.100937D+00 -0.248787D+00 0.349470D-02 -0.137288D-01 + 10 -0.633590D-01 0.893075D-01 0.613124D-02 -0.800849D-02 0.182115D-02 + 11 0.954388D-01 -0.649473D+00 -0.265446D-01 0.219662D-02 -0.267832D-01 + 12 -0.199931D-02 0.332363D-01 -0.115452D+00 -0.501993D-02 0.335507D-01 + 13 0.271259D-02 0.557567D-02 -0.650768D-02 0.175590D-01 0.341385D-02 + 14 0.301931D-02 -0.295908D-01 0.483793D-01 0.358898D-02 -0.483907D-02 + 15 0.249470D-02 -0.139211D-01 -0.573461D-02 -0.642913D-05 0.199546D-02 + 16 -0.280929D-03 0.749570D-02 -0.116015D-03 -0.104098D-03 -0.254072D-03 + 17 0.151276D-02 0.484181D-04 -0.688622D-03 -0.386152D-03 -0.122644D-03 + 18 0.235894D-04 -0.868049D-04 0.220192D-03 -0.131142D-03 0.163523D-03 + 19 -0.350147D-02 -0.161169D-02 0.774462D-03 -0.100725D-03 0.864152D-04 + 20 -0.362493D-02 -0.654619D-02 -0.654904D-03 0.138979D-02 -0.421518D-04 + 21 -0.800476D-03 -0.267508D-02 0.122250D-03 0.157324D-03 0.992464D-04 + 22 0.484650D-03 0.704370D-03 0.477620D-05 -0.278686D-03 -0.846085D-04 + 23 -0.794885D-04 0.107055D-04 0.197245D-03 -0.111935D-03 -0.277330D-05 + 24 0.431606D-04 0.206805D-04 -0.269211D-04 0.791968D-05 -0.823513D-04 + 25 0.479927D-03 0.506607D-03 0.352402D-03 -0.155933D-03 0.355593D-04 + 26 -0.132337D-03 -0.409035D-04 -0.233064D-03 -0.652137D-04 0.207836D-04 + 27 0.221400D-03 0.788713D-03 0.138609D-03 -0.113138D-03 -0.126989D-04 + 28 -0.111928D-01 -0.113332D-01 -0.224646D-02 0.917339D-03 -0.172561D-04 + 29 0.585191D-02 0.236620D-02 0.392267D-03 -0.123112D-02 0.753371D-04 + 30 0.230148D-02 0.156660D-02 -0.200506D-02 -0.245192D-03 -0.214579D-03 + 31 0.102047D-03 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-0.714896D-02 0.910048D-02 -0.245485D-01 -0.872988D-01 0.287770D-01 + 23 -0.377685D-02 0.786227D-02 -0.132410D-01 0.268959D-01 -0.728888D-01 + 24 -0.736622D-03 0.222437D-02 -0.606671D-02 -0.785459D-01 0.715035D-01 + 25 -0.164444D-01 0.162351D-02 0.209321D-01 -0.172030D+00 0.152986D-01 + 26 -0.896206D-02 0.302493D-02 0.123737D-01 0.699992D-02 -0.454088D-01 + 27 -0.683249D-02 0.140947D-02 0.776731D-02 0.131179D+00 -0.151338D-01 + 28 0.126877D-01 -0.231431D-01 0.246523D-03 -0.985291D-01 0.492598D-01 + 29 0.259120D-02 -0.346463D-01 -0.386315D-02 0.494999D-02 -0.242992D+00 + 30 0.208124D-02 -0.110512D-01 -0.149399D-03 0.492676D-02 -0.172023D-01 + 31 -0.359713D-02 -0.397408D-02 -0.111002D-02 -0.558817D-02 0.807389D-02 + 32 0.783626D-03 0.186527D-02 -0.452362D-03 0.435480D-01 -0.134321D-01 + 33 0.109937D-02 0.766606D-03 0.133433D-02 0.484251D-02 -0.611768D-03 + 21 22 23 24 25 + 21 0.569390D+00 + 22 -0.785821D-01 0.860045D-01 + 23 0.681538D-01 -0.395092D-01 0.966777D-01 + 24 -0.242822D+00 0.874396D-01 -0.820544D-01 0.255251D+00 + 25 0.129930D+00 0.937207D-02 -0.154549D-02 -0.100423D-01 0.183045D+00 + 26 -0.886585D-02 -0.762000D-02 0.254361D-02 0.628973D-02 -0.232202D-01 + 27 -0.192684D+00 0.199773D-01 -0.422735D-03 -0.201932D-01 -0.144293D+00 + 28 0.989739D-02 0.105986D-03 0.191144D-01 0.142701D-02 -0.386080D-02 + 29 -0.104758D-01 0.815856D-02 -0.321361D-01 0.221093D-02 0.614660D-02 + 30 -0.599297D-01 -0.306258D-02 0.248180D-01 0.139738D-01 0.259301D-02 + 31 0.428071D-02 -0.794869D-03 -0.873058D-03 0.984313D-03 -0.181399D-03 + 32 -0.109799D-01 0.104527D-02 -0.227321D-02 -0.199643D-03 0.128238D-02 + 33 -0.534171D-02 -0.124152D-02 0.244356D-02 -0.240386D-03 0.134877D-02 + 26 27 28 29 30 + 26 0.636193D-01 + 27 0.199528D-01 0.201749D+00 + 28 0.335960D-01 0.242086D-02 0.611366D+00 + 29 -0.182517D-01 -0.653198D-02 -0.102954D+00 0.374566D+00 + 30 -0.251774D-01 0.415798D-02 -0.117503D+00 0.383483D-01 0.565520D-01 + 31 -0.393192D-03 -0.286622D-02 -0.507329D+00 0.758532D-01 0.109171D+00 + 32 -0.586049D-02 0.459029D-03 0.301169D-01 -0.448820D-01 -0.863038D-02 + 33 -0.423096D-02 -0.727993D-03 0.105639D+00 -0.185051D-01 -0.155592D-01 + 31 32 33 + 31 0.522196D+00 + 32 -0.741525D-01 0.627305D-01 + 33 -0.108762D+00 0.192191D-01 0.202031D-01 + Leave Link 716 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 48 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011683 + Cycle 3 NS= 96 Truncation Error = 0.000000008 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000020 at pt 18 + Maximum DWI gradient std dev = 0.003153271 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.357449 + Old End Point Energy = -210.357449 + Corrected End Point Energy = -210.357449 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000153 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 48 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.573788 -0.463943 0.047899 + 2 1 1.613481 -1.006029 0.990476 + 3 1 1.710764 -1.049452 -0.866512 + 4 7 1.381659 0.784069 0.067802 + 5 1 1.359165 1.171917 -0.874442 + 6 1 -0.610334 1.123201 0.335575 + 7 6 -1.497120 0.560062 0.048226 + 8 1 -1.900082 0.976107 -0.880124 + 9 1 -2.235539 0.691811 0.838625 + 10 8 -1.243115 -0.818821 -0.085122 + 11 1 -0.318455 -0.950863 -0.279263 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.68839 + # OF POINTS ALONG THE PATH = 48 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 49 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.578631 -0.463659 0.048287 + 2 1 0 1.618570 -1.005347 0.991017 + 3 1 0 1.715041 -1.049878 -0.865844 + 4 7 0 1.386518 0.784304 0.067455 + 5 1 0 1.363387 1.171628 -0.874977 + 6 1 0 -0.617031 1.122710 0.341637 + 7 6 0 -1.502255 0.559789 0.048359 + 8 1 0 -1.900356 0.977170 -0.881605 + 9 1 0 -2.245577 0.689096 0.834412 + 10 8 0 -1.246546 -0.819070 -0.084365 + 11 1 0 -0.324606 -0.948143 -0.293681 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.088008 0.000000 + 3 H 1.094484 1.859898 0.000000 + 4 N 1.262809 2.027231 2.084034 0.000000 + 5 H 1.890214 2.878588 2.249185 1.019183 0.000000 + 6 H 2.724620 3.154082 3.408330 2.050343 2.324780 + 7 C 3.246429 3.616324 3.711844 2.897548 3.072263 + 8 H 3.878664 4.451957 4.144909 3.426580 3.269537 + 9 H 4.070799 4.222237 4.647730 3.713408 4.022371 + 10 O 2.850533 3.065948 3.071642 3.086566 3.376344 + 11 H 1.993484 2.330162 2.120821 2.461654 2.771399 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089272 0.000000 + 8 H 1.778883 1.094314 0.000000 + 9 H 1.755850 1.089554 1.773945 0.000000 + 10 O 2.085253 1.408636 2.071120 2.028985 0.000000 + 11 H 2.185767 1.943632 2.556457 2.764647 0.954173 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7699902 3.8761800 3.1919929 + Leave Link 202 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 124.1466477965 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039852892 Hartrees. + Nuclear repulsion after empirical dispersion term = 124.1426625073 Hartrees. + Leave Link 301 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.26D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:51:01 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000267 0.000008 -0.000377 + Rot= 1.000000 -0.000192 0.000081 -0.000046 Ang= -0.02 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.437393536939 + Leave Link 401 at Thu Aug 8 23:51:03 2024, MaxMem= 939524096 cpu: 15.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.357831148415 + DIIS: error= 4.03D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.357831148415 IErMin= 1 ErrMin= 4.03D-04 + ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.13D-05 BMatP= 6.13D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=4.27D-05 MaxDP=2.13D-03 OVMax= 2.70D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.24D-05 CP: 9.99D-01 + E= -210.357883277781 Delta-E= -0.000052129366 Rises=F Damp=F + DIIS: error= 5.52D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.357883277781 IErMin= 2 ErrMin= 5.52D-05 + ErrMax= 5.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-06 BMatP= 6.13D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.733D-01 0.107D+01 + Coeff: -0.733D-01 0.107D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=9.20D-06 MaxDP=4.85D-04 DE=-5.21D-05 OVMax= 7.79D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.62D-06 CP: 9.99D-01 1.17D+00 + E= -210.357885355472 Delta-E= -0.000002077691 Rises=F Damp=F + DIIS: error= 3.20D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.357885355472 IErMin= 3 ErrMin= 3.20D-05 + ErrMax= 3.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-07 BMatP= 1.74D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.441D+00 0.606D+00 + Coeff: -0.465D-01 0.441D+00 0.606D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.35D-06 MaxDP=1.56D-04 DE=-2.08D-06 OVMax= 2.51D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.00D-06 CP: 9.99D-01 1.20D+00 8.88D-01 + E= -210.357885938392 Delta-E= -0.000000582920 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.357885938392 IErMin= 4 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 8.01D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.463D-01 0.221D+00 0.826D+00 + Coeff: -0.162D-02-0.463D-01 0.221D+00 0.826D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.23D-06 MaxDP=5.06D-05 DE=-5.83D-07 OVMax= 1.28D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 6.99D-07 CP: 9.99D-01 1.21D+00 1.03D+00 1.03D+00 + E= -210.357886031810 Delta-E= -0.000000093418 Rises=F Damp=F + DIIS: error= 2.96D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.357886031810 IErMin= 5 ErrMin= 2.96D-06 + ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 9.16D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.293D-02-0.502D-01 0.239D-01 0.237D+00 0.787D+00 + Coeff: 0.293D-02-0.502D-01 0.239D-01 0.237D+00 0.787D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=4.00D-07 MaxDP=2.32D-05 DE=-9.34D-08 OVMax= 4.33D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.52D-07 CP: 9.99D-01 1.21D+00 1.06D+00 1.11D+00 1.18D+00 + E= -210.357886038240 Delta-E= -0.000000006430 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.357886038240 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 4.74D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.191D-01-0.137D-01 0.143D-01 0.346D+00 0.671D+00 + Coeff: 0.157D-02-0.191D-01-0.137D-01 0.143D-01 0.346D+00 0.671D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=1.57D-07 MaxDP=1.02D-05 DE=-6.43D-09 OVMax= 1.61D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.56D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.13D+00 1.35D+00 + CP: 1.08D+00 + E= -210.357886039406 Delta-E= -0.000000001167 Rises=F Damp=F + DIIS: error= 4.42D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.357886039406 IErMin= 7 ErrMin= 4.42D-07 + ErrMax= 4.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.00D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D-03 0.105D-02-0.734D-02-0.303D-01-0.571D-02 0.231D+00 + Coeff-Com: 0.811D+00 + Coeff: 0.100D-03 0.105D-02-0.734D-02-0.303D-01-0.571D-02 0.231D+00 + Coeff: 0.811D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=7.88D-08 MaxDP=6.01D-06 DE=-1.17D-09 OVMax= 7.78D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.01D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.14D+00 1.42D+00 + CP: 1.25D+00 1.10D+00 + E= -210.357886039571 Delta-E= -0.000000000164 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.357886039571 IErMin= 8 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 1.02D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.181D-03 0.301D-02-0.273D-03-0.118D-01-0.499D-01-0.148D-01 + Coeff-Com: 0.276D+00 0.798D+00 + Coeff: -0.181D-03 0.301D-02-0.273D-03-0.118D-01-0.499D-01-0.148D-01 + Coeff: 0.276D+00 0.798D+00 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=2.85D-08 MaxDP=2.11D-06 DE=-1.64D-10 OVMax= 2.83D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.06D-08 CP: 9.99D-01 1.22D+00 1.07D+00 1.15D+00 1.44D+00 + CP: 1.30D+00 1.26D+00 1.18D+00 + E= -210.357886039601 Delta-E= -0.000000000031 Rises=F Damp=F + DIIS: error= 6.78D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.357886039601 IErMin= 9 ErrMin= 6.78D-08 + ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-13 BMatP= 1.25D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.139D-04-0.291D-04 0.846D-03 0.300D-02-0.293D-02-0.260D-01 + Coeff-Com: -0.620D-01 0.531D-01 0.103D+01 + Coeff: -0.139D-04-0.291D-04 0.846D-03 0.300D-02-0.293D-02-0.260D-01 + Coeff: -0.620D-01 0.531D-01 0.103D+01 + Gap= 0.380 Goal= None Shift= 0.000 + RMSDP=8.66D-09 MaxDP=4.84D-07 DE=-3.07D-11 OVMax= 1.13D-06 + + SCF Done: E(RwB97XD) = -210.357886040 A.U. after 9 cycles + NFock= 9 Conv=0.87D-08 -V/T= 2.0037 + KE= 2.095802735396D+02 PE=-7.403185510252D+02 EE= 1.962377289386D+02 + Leave Link 502 at Thu Aug 8 23:51:45 2024, MaxMem= 939524096 cpu: 409.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18585170D+02 + + Leave Link 801 at Thu Aug 8 23:51:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:51:46 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:51:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:52:36 2024, MaxMem= 939524096 cpu: 504.7 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.56D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.52D-02 6.60D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.94D-04 6.61D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.10D-05 6.05D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.46D-08 4.71D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.71D-10 2.96D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.85D-12 2.53D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.54D-14 2.32D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.92D-16 3.41D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Thu Aug 8 23:55:53 2024, MaxMem= 939524096 cpu: 1940.9 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Thu Aug 8 23:55:54 2024, MaxMem= 939524096 cpu: 2.6 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Thu Aug 8 23:55:54 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 1273.4 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.04882425D-01-3.49914695D-03-5.34322386D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007895629 0.000460765 0.000634487 + 2 1 0.000690080 0.000093602 0.000075652 + 3 1 0.000596102 -0.000057745 0.000094627 + 4 7 0.009244328 0.000450971 -0.000675912 + 5 1 0.000589170 -0.000039487 -0.000074132 + 6 1 -0.000925115 -0.000072623 0.000833531 + 7 6 -0.008385135 -0.000442304 0.000229219 + 8 1 -0.000027669 0.000143545 -0.000196144 + 9 1 -0.001371642 -0.000375130 -0.000591879 + 10 8 -0.007327362 -0.000550794 0.001675813 + 11 1 -0.000978385 0.000389201 -0.002005262 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.009244328 RMS 0.002947854 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174395D+00 + 2 -0.119338D+00 0.903958D+00 + 3 -0.167129D-01 -0.252926D-01 0.640608D+00 + 4 -0.450015D-01 0.568536D-02 -0.574925D-02 0.287228D-01 + 5 0.589307D-02 -0.108709D+00 0.100758D+00 -0.109911D-01 0.131637D+00 + 6 -0.685260D-02 0.106617D+00 -0.274342D+00 0.844132D-02 -0.122392D+00 + 7 -0.551021D-01 0.175173D-01 0.265390D-01 0.829108D-02 0.188422D-03 + 8 0.159640D-01 -0.115791D+00 -0.971230D-01 -0.687793D-03 0.873603D-02 + 9 0.256755D-01 -0.100925D+00 -0.248519D+00 0.347133D-02 -0.137656D-01 + 10 -0.632362D-01 0.894783D-01 0.602055D-02 -0.802618D-02 0.181961D-02 + 11 0.954025D-01 -0.649921D+00 -0.261784D-01 0.223972D-02 -0.267491D-01 + 12 -0.211356D-02 0.335267D-01 -0.115471D+00 -0.505438D-02 0.335549D-01 + 13 0.270296D-02 0.557949D-02 -0.655012D-02 0.175728D-01 0.341404D-02 + 14 0.304685D-02 -0.295761D-01 0.483935D-01 0.359444D-02 -0.483432D-02 + 15 0.250191D-02 -0.139309D-01 -0.577796D-02 -0.373055D-05 0.200527D-02 + 16 -0.393151D-03 0.717597D-02 -0.881408D-04 -0.105628D-03 -0.241730D-03 + 17 0.143602D-02 0.146352D-04 -0.674984D-03 -0.377317D-03 -0.119571D-03 + 18 0.207046D-04 -0.101400D-03 0.223654D-03 -0.131737D-03 0.162275D-03 + 19 -0.335141D-02 -0.149968D-02 0.779869D-03 -0.859317D-04 0.865458D-04 + 20 -0.344244D-02 -0.621752D-02 -0.650753D-03 0.136116D-02 -0.467626D-04 + 21 -0.768424D-03 -0.257180D-02 0.930564D-04 0.171023D-03 0.975776D-04 + 22 0.469151D-03 0.669185D-03 0.856005D-05 -0.269906D-03 -0.831316D-04 + 23 -0.861076D-04 -0.172393D-05 0.191995D-03 -0.110563D-03 -0.301947D-05 + 24 0.456625D-04 0.283768D-04 -0.262212D-04 0.415723D-05 -0.821794D-04 + 25 0.464839D-03 0.459982D-03 0.346852D-03 -0.155646D-03 0.353595D-04 + 26 -0.139390D-03 -0.605619D-04 -0.230546D-03 -0.669262D-04 0.214547D-04 + 27 0.215723D-03 0.761309D-03 0.140631D-03 -0.112586D-03 -0.120946D-04 + 28 -0.105743D-01 -0.108395D-01 -0.225005D-02 0.849186D-03 -0.266769D-04 + 29 0.558508D-02 0.214241D-02 0.372509D-03 -0.119173D-02 0.758168D-04 + 30 0.231514D-02 0.154231D-02 -0.194394D-02 -0.228397D-03 -0.203956D-03 + 31 -0.373170D-03 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-0.703597D-02 0.908605D-02 -0.245536D-01 -0.864341D-01 0.284202D-01 + 23 -0.372809D-02 0.788101D-02 -0.132265D-01 0.266614D-01 -0.731558D-01 + 24 -0.781912D-03 0.230560D-02 -0.625156D-02 -0.775445D-01 0.717711D-01 + 25 -0.165036D-01 0.158367D-02 0.207481D-01 -0.173818D+00 0.150796D-01 + 26 -0.903310D-02 0.298939D-02 0.123229D-01 0.663332D-02 -0.454210D-01 + 27 -0.700574D-02 0.141543D-02 0.788906D-02 0.131431D+00 -0.147880D-01 + 28 0.125577D-01 -0.231124D-01 0.320659D-03 -0.982543D-01 0.493846D-01 + 29 0.278783D-02 -0.347378D-01 -0.393122D-02 0.503840D-02 -0.242964D+00 + 30 0.212959D-02 -0.112942D-01 -0.473107D-04 0.550168D-02 -0.172673D-01 + 31 -0.332653D-02 -0.388488D-02 -0.112723D-02 -0.573451D-02 0.757465D-02 + 32 0.733595D-03 0.184699D-02 -0.479866D-03 0.435454D-01 -0.133152D-01 + 33 0.112364D-02 0.817563D-03 0.128347D-02 0.478825D-02 -0.539216D-03 + 21 22 23 24 25 + 21 0.569664D+00 + 22 -0.776566D-01 0.850023D-01 + 23 0.684532D-01 -0.391038D-01 0.968948D-01 + 24 -0.243289D+00 0.864122D-01 -0.824484D-01 0.255787D+00 + 25 0.130166D+00 0.933237D-02 -0.152656D-02 -0.988377D-02 0.185005D+00 + 26 -0.839750D-02 -0.769319D-02 0.252027D-02 0.628441D-02 -0.229354D-01 + 27 -0.191313D+00 0.201153D-01 -0.408884D-03 -0.200961D-01 -0.144520D+00 + 28 0.103837D-01 0.143885D-03 0.188461D-01 0.136943D-02 -0.399781D-02 + 29 -0.983436D-02 0.823461D-02 -0.322157D-01 0.221229D-02 0.610847D-02 + 30 -0.602717D-01 -0.309910D-02 0.249794D-01 0.139609D-01 0.264793D-02 + 31 0.431756D-02 -0.770294D-03 -0.842386D-03 0.940511D-03 -0.958594D-04 + 32 -0.117677D-01 0.101818D-02 -0.213175D-02 -0.152175D-03 0.129036D-02 + 33 -0.524504D-02 -0.124218D-02 0.235127D-02 -0.204480D-03 0.130341D-02 + 26 27 28 29 30 + 26 0.635141D-01 + 27 0.194531D-01 0.200257D+00 + 28 0.337868D-01 0.244316D-02 0.607687D+00 + 29 -0.179602D-01 -0.637586D-02 -0.101439D+00 0.374119D+00 + 30 -0.251677D-01 0.399642D-02 -0.126161D+00 0.384173D-01 0.611179D-01 + 31 -0.344132D-03 -0.285303D-02 -0.504380D+00 0.743174D-01 0.117191D+00 + 32 -0.596460D-02 0.442578D-03 0.283174D-01 -0.446305D-01 -0.854494D-02 + 33 -0.415753D-02 -0.663629D-03 0.113767D+00 -0.193317D-01 -0.196836D-01 + 31 32 33 + 31 0.519322D+00 + 32 -0.723118D-01 0.624259D-01 + 33 -0.116706D+00 0.199411D-01 0.242570D-01 + Leave Link 716 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 49 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000011111 + Cycle 3 NS= 96 Truncation Error = 0.000000009 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000012 at pt 33 + Maximum DWI gradient std dev = 0.003676646 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.357886 + Old End Point Energy = -210.357886 + Corrected End Point Energy = -210.357886 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000172 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 49 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.578631 -0.463659 0.048285 + 2 1 1.618573 -1.005345 0.991017 + 3 1 1.715040 -1.049878 -0.865844 + 4 7 1.386519 0.784304 0.067454 + 5 1 1.363389 1.171627 -0.874979 + 6 1 -0.617035 1.122705 0.341630 + 7 6 -1.502257 0.559789 0.048361 + 8 1 -1.900354 0.977165 -0.881596 + 9 1 -2.245568 0.689099 0.834406 + 10 8 -1.246542 -0.819070 -0.084366 + 11 1 -0.324687 -0.948134 -0.293653 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.76550 + # OF POINTS ALONG THE PATH = 49 + # OF STEPS = 1 + + Calculating another point on the path. + Point Number 50 in FORWARD path direction. + Using LQA Reaction Path Following. + LQA: T_Est iteration completed in 2 iterations. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.583421 -0.463378 0.048677 + 2 1 0 1.623490 -1.004670 0.991565 + 3 1 0 1.719418 -1.050299 -0.865149 + 4 7 0 1.391326 0.784538 0.067096 + 5 1 0 1.367724 1.171347 -0.875523 + 6 1 0 -0.623719 1.122194 0.347716 + 7 6 0 -1.507346 0.559516 0.048500 + 8 1 0 -1.900528 0.978227 -0.883061 + 9 1 0 -2.255566 0.686363 0.830132 + 10 8 0 -1.249913 -0.819313 -0.083568 + 11 1 0 -0.331192 -0.945414 -0.308735 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.087953 0.000000 + 3 H 1.094554 1.859750 0.000000 + 4 N 1.262749 2.027266 2.084071 0.000000 + 5 H 1.890237 2.878626 2.249335 1.019171 0.000000 + 6 H 2.734032 3.160387 3.417757 2.062320 2.337643 + 7 C 3.255634 3.624663 3.719982 2.907452 3.081264 + 8 H 3.883846 4.456995 4.149608 3.431707 3.273962 + 9 H 4.082940 4.234705 4.657303 3.727154 4.033944 + 10 O 2.858664 3.073550 3.079148 3.093732 3.382594 + 11 H 2.006451 2.348419 2.127346 2.470030 2.772768 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.089465 0.000000 + 8 H 1.779263 1.094403 0.000000 + 9 H 1.756587 1.089436 1.773772 0.000000 + 10 O 2.085084 1.408859 2.072110 2.028114 0.000000 + 11 H 2.188950 1.943133 2.548148 2.768199 0.954279 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.7697138 3.8525713 3.1762663 + Leave Link 202 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 123.9930165825 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0039873286 Hartrees. + Nuclear repulsion after empirical dispersion term = 123.9890292539 Hartrees. + Leave Link 301 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.26D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Thu Aug 8 23:58:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.000272 0.000007 -0.000395 + Rot= 1.000000 -0.000199 0.000082 -0.000044 Ang= -0.03 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.438034843883 + Leave Link 401 at Thu Aug 8 23:58:04 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.358250499154 + DIIS: error= 4.06D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.358250499154 IErMin= 1 ErrMin= 4.06D-04 + ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-05 BMatP= 6.57D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.571 Goal= None Shift= 0.000 + RMSDP=4.37D-05 MaxDP=2.20D-03 OVMax= 2.81D-03 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 4.35D-05 CP: 9.99D-01 + E= -210.358306142931 Delta-E= -0.000055643777 Rises=F Damp=F + DIIS: error= 5.75D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.358306142931 IErMin= 2 ErrMin= 5.75D-05 + ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 6.57D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.733D-01 0.107D+01 + Coeff: -0.733D-01 0.107D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=9.49D-06 MaxDP=5.06D-04 DE=-5.56D-05 OVMax= 8.07D-04 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 5.78D-06 CP: 9.99D-01 1.17D+00 + E= -210.358308336045 Delta-E= -0.000002193114 Rises=F Damp=F + DIIS: error= 3.33D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.358308336045 IErMin= 3 ErrMin= 3.33D-05 + ErrMax= 3.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 1.87D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.465D-01 0.442D+00 0.605D+00 + Coeff: -0.465D-01 0.442D+00 0.605D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.42D-06 MaxDP=1.61D-04 DE=-2.19D-06 OVMax= 2.62D-04 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.06D-06 CP: 9.99D-01 1.20D+00 8.83D-01 + E= -210.358308961922 Delta-E= -0.000000625877 Rises=F Damp=F + DIIS: error= 1.45D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.358308961922 IErMin= 4 ErrMin= 1.45D-05 + ErrMax= 1.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-08 BMatP= 8.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.162D-02-0.458D-01 0.220D+00 0.827D+00 + Coeff: -0.162D-02-0.458D-01 0.220D+00 0.827D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.26D-06 MaxDP=5.28D-05 DE=-6.26D-07 OVMax= 1.34D-04 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.18D-07 CP: 9.99D-01 1.21D+00 1.02D+00 1.02D+00 + E= -210.358309060688 Delta-E= -0.000000098767 Rises=F Damp=F + DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.358309060688 IErMin= 5 ErrMin= 2.95D-06 + ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 9.75D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-02-0.499D-01 0.242D-01 0.238D+00 0.785D+00 + Coeff: 0.290D-02-0.499D-01 0.242D-01 0.238D+00 0.785D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=4.10D-07 MaxDP=2.37D-05 DE=-9.88D-08 OVMax= 4.53D-05 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 2.60D-07 CP: 9.99D-01 1.22D+00 1.05D+00 1.11D+00 1.18D+00 + E= -210.358309067422 Delta-E= -0.000000006734 Rises=F Damp=F + DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.358309067422 IErMin= 6 ErrMin= 1.31D-06 + ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 5.03D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.157D-02-0.191D-01-0.136D-01 0.147D-01 0.346D+00 0.670D+00 + Coeff: 0.157D-02-0.191D-01-0.136D-01 0.147D-01 0.346D+00 0.670D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=1.62D-07 MaxDP=1.05D-05 DE=-6.73D-09 OVMax= 1.72D-05 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 7.79D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.13D+00 1.35D+00 + CP: 1.09D+00 + E= -210.358309068653 Delta-E= -0.000000001231 Rises=F Damp=F + DIIS: error= 4.60D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.358309068653 IErMin= 7 ErrMin= 4.60D-07 + ErrMax= 4.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.06D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.106D-03 0.937D-03-0.735D-02-0.301D-01-0.412D-02 0.230D+00 + Coeff-Com: 0.810D+00 + Coeff: 0.106D-03 0.937D-03-0.735D-02-0.301D-01-0.412D-02 0.230D+00 + Coeff: 0.810D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=8.11D-08 MaxDP=6.23D-06 DE=-1.23D-09 OVMax= 8.41D-06 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.08D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.14D+00 1.42D+00 + CP: 1.25D+00 1.11D+00 + E= -210.358309068825 Delta-E= -0.000000000172 Rises=F Damp=F + DIIS: error= 1.73D-07 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.358309068825 IErMin= 8 ErrMin= 1.73D-07 + ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.06D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.177D-03 0.296D-02-0.312D-03-0.117D-01-0.489D-01-0.150D-01 + Coeff-Com: 0.274D+00 0.799D+00 + Coeff: -0.177D-03 0.296D-02-0.312D-03-0.117D-01-0.489D-01-0.150D-01 + Coeff: 0.274D+00 0.799D+00 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=2.94D-08 MaxDP=2.22D-06 DE=-1.72D-10 OVMax= 3.13D-06 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.07D-08 CP: 9.99D-01 1.22D+00 1.06D+00 1.14D+00 1.44D+00 + CP: 1.31D+00 1.27D+00 1.18D+00 + E= -210.358309068839 Delta-E= -0.000000000014 Rises=F Damp=F + DIIS: error= 6.03D-08 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.358309068839 IErMin= 9 ErrMin= 6.03D-08 + ErrMax= 6.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-13 BMatP= 1.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-04-0.224D-04 0.803D-03 0.285D-02-0.279D-02-0.249D-01 + Coeff-Com: -0.599D-01 0.546D-01 0.103D+01 + Coeff: -0.135D-04-0.224D-04 0.803D-03 0.285D-02-0.279D-02-0.249D-01 + Coeff: -0.599D-01 0.546D-01 0.103D+01 + Gap= 0.381 Goal= None Shift= 0.000 + RMSDP=8.79D-09 MaxDP=5.21D-07 DE=-1.38D-11 OVMax= 1.23D-06 + + SCF Done: E(RwB97XD) = -210.358309069 A.U. after 9 cycles + NFock= 9 Conv=0.88D-08 -V/T= 2.0037 + KE= 2.095770726869D+02 PE=-7.400116015772D+02 EE= 1.960871905675D+02 + Leave Link 502 at Thu Aug 8 23:58:46 2024, MaxMem= 939524096 cpu: 405.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.18441437D+02 + + Leave Link 801 at Thu Aug 8 23:58:46 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Thu Aug 8 23:58:47 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Thu Aug 8 23:58:47 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Thu Aug 8 23:59:36 2024, MaxMem= 939524096 cpu: 485.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 9.55D-02 1.02D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 2.51D-02 6.56D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 9.87D-04 6.56D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 1.09D-05 5.90D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 8.39D-08 4.58D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 5.68D-10 2.91D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 3.84D-12 2.53D-07. + 5 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.53D-14 2.31D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 6.67D-16 3.40D-09. + InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 + Solved reduced A of dimension 216 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 1933.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 2.1 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:02:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 1293.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 7.00401486D-01-4.84395621D-03-5.42194170D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 0.007557109 0.000439982 0.000621781 + 2 1 0.000644339 0.000089470 0.000074290 + 3 1 0.000589729 -0.000055452 0.000095147 + 4 7 0.008865851 0.000432260 -0.000673538 + 5 1 0.000586112 -0.000037009 -0.000072931 + 6 1 -0.000906432 -0.000070527 0.000809407 + 7 6 -0.008044153 -0.000428901 0.000234368 + 8 1 -0.000014371 0.000137878 -0.000186852 + 9 1 -0.001321036 -0.000365079 -0.000580333 + 10 8 -0.006942932 -0.000519616 0.001698105 + 11 1 -0.001014215 0.000376993 -0.002019444 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.008865851 RMS 0.002825092 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.174169D+00 + 2 -0.119179D+00 0.904448D+00 + 3 -0.163889D-01 -0.256839D-01 0.640781D+00 + 4 -0.450603D-01 0.561905D-02 -0.576132D-02 0.286603D-01 + 5 0.587418D-02 -0.108689D+00 0.100784D+00 -0.109935D-01 0.131593D+00 + 6 -0.690845D-02 0.106642D+00 -0.274526D+00 0.844278D-02 -0.122388D+00 + 7 -0.551579D-01 0.174921D-01 0.263933D-01 0.831920D-02 0.185388D-03 + 8 0.158918D-01 -0.115861D+00 -0.971571D-01 -0.664775D-03 0.872962D-02 + 9 0.255138D-01 -0.100911D+00 -0.248248D+00 0.345155D-02 -0.138026D-01 + 10 -0.631876D-01 0.896196D-01 0.592855D-02 -0.805707D-02 0.181236D-02 + 11 0.953373D-01 -0.650373D+00 -0.258104D-01 0.228243D-02 -0.267148D-01 + 12 -0.222168D-02 0.338228D-01 -0.115489D+00 -0.508699D-02 0.335595D-01 + 13 0.268875D-02 0.558142D-02 -0.659206D-02 0.175830D-01 0.341421D-02 + 14 0.306676D-02 -0.295607D-01 0.484087D-01 0.360033D-02 -0.482971D-02 + 15 0.250806D-02 -0.139385D-01 -0.582242D-02 0.158180D-05 0.201594D-02 + 16 -0.426239D-03 0.689363D-02 -0.719474D-04 -0.807296D-04 -0.228144D-03 + 17 0.138436D-02 -0.947735D-05 -0.658660D-03 -0.365200D-03 -0.116093D-03 + 18 0.209839D-04 -0.113299D-03 0.227081D-03 -0.131302D-03 0.160388D-03 + 19 -0.324154D-02 -0.140991D-02 0.785716D-03 -0.867782D-04 0.851437D-04 + 20 -0.329347D-02 -0.591632D-02 -0.647513D-03 0.131635D-02 -0.530976D-04 + 21 -0.743205D-03 -0.247825D-02 0.654121D-04 0.176436D-03 0.952966D-04 + 22 0.455111D-03 0.638919D-03 0.119195D-04 -0.258427D-03 -0.813973D-04 + 23 -0.878362D-04 -0.121201D-04 0.187294D-03 -0.108025D-03 -0.309507D-05 + 24 0.487959D-04 0.370124D-04 -0.256150D-04 0.169411D-05 -0.819155D-04 + 25 0.451631D-03 0.420078D-03 0.341077D-03 -0.151271D-03 0.355786D-04 + 26 -0.140015D-03 -0.771619D-04 -0.227728D-03 -0.665287D-04 0.223429D-04 + 27 0.210616D-03 0.735501D-03 0.142406D-03 -0.110676D-03 -0.113719D-04 + 28 -0.100270D-01 -0.103711D-01 -0.225438D-02 0.779641D-03 -0.352891D-04 + 29 0.531186D-02 0.192526D-02 0.352321D-03 -0.114802D-02 0.769027D-04 + 30 0.230961D-02 0.151318D-02 -0.188330D-02 -0.210328D-03 -0.193622D-03 + 31 -0.663550D-03 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0.853769D-01 -0.828463D-01 0.256328D+00 + 25 0.130392D+00 0.929624D-02 -0.150692D-02 -0.972299D-02 0.186991D+00 + 26 -0.793263D-02 -0.776603D-02 0.249649D-02 0.627912D-02 -0.226400D-01 + 27 -0.189934D+00 0.202533D-01 -0.396493D-03 -0.199917D-01 -0.144748D+00 + 28 0.108853D-01 0.176489D-03 0.185764D-01 0.130911D-02 -0.413877D-02 + 29 -0.917854D-02 0.831339D-02 -0.322908D-01 0.221209D-02 0.607141D-02 + 30 -0.606586D-01 -0.313527D-02 0.251494D-01 0.139427D-01 0.270889D-02 + 31 0.436464D-02 -0.742435D-03 -0.819724D-03 0.897161D-03 -0.705135D-05 + 32 -0.125894D-01 0.992033D-03 -0.198661D-02 -0.102912D-03 0.129972D-02 + 33 -0.513999D-02 -0.124188D-02 0.225508D-02 -0.165112D-03 0.125318D-02 + 26 27 28 29 30 + 26 0.634111D-01 + 27 0.189595D-01 0.198753D+00 + 28 0.339700D-01 0.246546D-02 0.603436D+00 + 29 -0.176603D-01 -0.621639D-02 -0.999324D-01 0.373709D+00 + 30 -0.251708D-01 0.382662D-02 -0.135137D+00 0.384685D-01 0.662609D-01 + 31 -0.296068D-03 -0.283667D-02 -0.500809D+00 0.727994D-01 0.125521D+00 + 32 -0.607069D-02 0.424582D-03 0.265653D-01 -0.443989D-01 -0.841499D-02 + 33 -0.407587D-02 -0.594265D-03 0.122211D+00 -0.201624D-01 -0.243334D-01 + 31 32 33 + 31 0.515546D+00 + 32 -0.706350D-01 0.620904D-01 + 33 -0.125086D+00 0.206180D-01 0.287927D-01 + Leave Link 716 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 50 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000010217 + Cycle 3 NS= 96 Truncation Error = 0.000000011 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000000003 at pt 11 + Maximum DWI gradient std dev = 0.004327854 at pt 17 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.358309 + Old End Point Energy = -210.358309 + Corrected End Point Energy = -210.358309 + Predictor End-Start Dist. = 0.077120 + Old End-Start Dist. = 0.077120 + New End-Start Dist. = 0.077118 + New End-Old End Dist. = 0.000198 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence Met + Point Number: 50 Path Number: 1 + CURRENT STRUCTURE + Cartesian Coordinates (Ang): + --------------------------------------------------------------------- + Center Atomic Coordinates (Angstroms) + Number Number X Y Z + --------------------------------------------------------------------- + 1 6 1.583421 -0.463379 0.048675 + 2 1 1.623493 -1.004669 0.991566 + 3 1 1.719416 -1.050300 -0.865149 + 4 7 1.391328 0.784538 0.067095 + 5 1 1.367725 1.171346 -0.875525 + 6 1 -0.623737 1.122194 0.347710 + 7 6 -1.507347 0.559516 0.048502 + 8 1 -1.900526 0.978221 -0.883051 + 9 1 -2.255555 0.686367 0.830125 + 10 8 -1.249907 -0.819313 -0.083568 + 11 1 -0.331284 -0.945407 -0.308702 + --------------------------------------------------------------------- + CHANGE IN THE REACTION COORDINATE = 0.07712 + NET REACTION COORDINATE UP TO THIS POINT = 3.84262 + # OF POINTS ALONG THE PATH = 50 + # OF STEPS = 1 + + Maximum number of steps reached. + Calculation of FORWARD path complete. + Beginning calculation of the REVERSE path. + + Calculating another point on the path. + Point Number 1 in REVERSE path direction. + Using LQA Reaction Path Following. + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365166 -0.539602 0.036167 + 2 1 0 1.615238 -0.995967 0.993861 + 3 1 0 1.826583 -0.985203 -0.845745 + 4 7 0 1.168022 0.820392 0.068964 + 5 1 0 1.335958 1.274020 -0.837898 + 6 1 0 -0.044324 1.031901 0.231545 + 7 6 0 -1.338791 0.533148 0.035461 + 8 1 0 -1.693277 1.050576 -0.860556 + 9 1 0 -1.767813 0.859907 0.988469 + 10 8 0 -1.127356 -0.791057 -0.088089 + 11 1 0 0.076635 -1.002530 -0.082714 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089946 0.000000 + 3 H 1.090520 1.851738 0.000000 + 4 N 1.374600 2.086766 2.128513 0.000000 + 5 H 2.013471 2.930218 2.311896 1.027803 0.000000 + 6 H 2.120014 2.729015 2.954582 1.241351 1.762813 + 7 C 2.908982 3.461648 3.619600 2.523439 2.909627 + 8 H 3.561861 4.309695 4.066206 3.017287 3.037549 + 9 H 3.561048 3.858669 4.437167 3.076715 3.624983 + 10 O 2.508253 2.955406 3.055730 2.808949 3.300708 + 11 H 1.374317 1.877859 1.909145 2.130065 2.709036 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.401016 0.000000 + 8 H 1.977897 1.093727 0.000000 + 9 H 1.890219 1.095014 1.860324 0.000000 + 10 O 2.144365 1.346658 2.075714 2.072401 0.000000 + 11 H 2.062111 2.091818 2.820084 2.831624 1.222434 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3340104 4.9562987 3.8553715 + Leave Link 202 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8377809973 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037686003 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8340123971 Hartrees. + Leave Link 301 at Fri Aug 9 00:05:02 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:05:03 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:05:03 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.048234 0.007580 0.009667 + Rot= 0.999994 0.001236 -0.002108 0.002397 Ang= 0.39 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397418942184 + Leave Link 401 at Fri Aug 9 00:05:04 2024, MaxMem= 939524096 cpu: 15.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.036519013115 + DIIS: error= 2.18D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.036519013115 IErMin= 1 ErrMin= 2.18D-02 + ErrMax= 2.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-01 BMatP= 1.91D-01 + IDIUse=3 WtCom= 7.82D-01 WtEn= 2.18D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=3.54D-03 MaxDP=1.23D-01 OVMax= 0.00D+00 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 3.49D-03 CP: 9.25D-01 + E= -210.225050035959 Delta-E= -0.188531022844 Rises=F Damp=F + DIIS: error= 6.33D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.225050035959 IErMin= 1 ErrMin= 2.18D-02 + ErrMax= 6.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-01 BMatP= 1.91D-01 + IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.000D+00 0.100D+01 + Gap= 0.333 Goal= None Shift= 0.000 + RMSDP=1.94D-03 MaxDP=1.45D-01 DE=-1.89D-01 OVMax= 8.18D-02 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 1.45D-03 CP: 9.17D-01 6.30D-01 + E= -210.241901333397 Delta-E= -0.016851297437 Rises=F Damp=F + DIIS: error= 1.03D-02 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.241901333397 IErMin= 3 ErrMin= 1.03D-02 + ErrMax= 1.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-02 BMatP= 1.91D-01 + IDIUse=3 WtCom= 8.97D-01 WtEn= 1.03D-01 + Coeff-Com: 0.131D+00 0.204D+00 0.664D+00 + Coeff-En: 0.000D+00 0.406D+00 0.594D+00 + Coeff: 0.118D+00 0.225D+00 0.657D+00 + Gap= 0.337 Goal= None Shift= 0.000 + RMSDP=8.40D-04 MaxDP=6.78D-02 DE=-1.69D-02 OVMax= 8.10D-02 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 6.62D-04 CP: 9.23D-01 6.71D-01 6.58D-01 + E= -210.266964196109 Delta-E= -0.025062862713 Rises=F Damp=F + DIIS: error= 7.68D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.266964196109 IErMin= 4 ErrMin= 7.68D-03 + ErrMax= 7.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 7.82D-02 + IDIUse=3 WtCom= 9.23D-01 WtEn= 7.68D-02 + Coeff-Com: -0.466D-02 0.275D-01 0.409D+00 0.568D+00 + Coeff-En: 0.000D+00 0.000D+00 0.344D+00 0.656D+00 + Coeff: -0.430D-02 0.253D-01 0.404D+00 0.575D+00 + Gap= 0.364 Goal= None Shift= 0.000 + RMSDP=4.03D-04 MaxDP=3.01D-02 DE=-2.51D-02 OVMax= 3.77D-02 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 1.63D-04 CP: 9.21D-01 6.44D-01 8.39D-01 6.34D-01 + E= -210.291020869078 Delta-E= -0.024056672969 Rises=F Damp=F + DIIS: error= 1.87D-03 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291020869078 IErMin= 5 ErrMin= 1.87D-03 + ErrMax= 1.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-04 BMatP= 3.55D-02 + IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 + Coeff-Com: -0.332D-02 0.971D-02 0.188D+00 0.300D+00 0.506D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.325D-02 0.953D-02 0.184D+00 0.294D+00 0.515D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.92D-05 MaxDP=4.84D-03 DE=-2.41D-02 OVMax= 1.04D-02 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 5.67D-05 CP: 9.21D-01 6.41D-01 8.46D-01 6.68D-01 8.24D-01 + E= -210.291684923961 Delta-E= -0.000664054883 Rises=F Damp=F + DIIS: error= 3.51D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291684923961 IErMin= 6 ErrMin= 3.51D-04 + ErrMax= 3.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-05 BMatP= 8.93D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03 + Coeff-Com: -0.101D-02-0.441D-03 0.389D-02 0.259D-01 0.209D+00 0.762D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.100D-02-0.440D-03 0.387D-02 0.258D-01 0.208D+00 0.763D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.25D-05 MaxDP=1.41D-03 DE=-6.64D-04 OVMax= 2.48D-03 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.53D-05 CP: 9.21D-01 6.39D-01 8.54D-01 6.83D-01 9.58D-01 + CP: 1.03D+00 + E= -210.291735012767 Delta-E= -0.000050088805 Rises=F Damp=F + DIIS: error= 8.22D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291735012767 IErMin= 7 ErrMin= 8.22D-05 + ErrMax= 8.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 5.43D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.209D-03-0.697D-03-0.136D-01-0.164D-01 0.182D-01 0.199D+00 + Coeff-Com: 0.813D+00 + Coeff: -0.209D-03-0.697D-03-0.136D-01-0.164D-01 0.182D-01 0.199D+00 + Coeff: 0.813D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.10D-05 MaxDP=2.70D-04 DE=-5.01D-05 OVMax= 9.19D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 4.77D-06 CP: 9.21D-01 6.38D-01 8.57D-01 6.87D-01 9.96D-01 + CP: 1.13D+00 1.09D+00 + E= -210.291738784298 Delta-E= -0.000003771531 Rises=F Damp=F + DIIS: error= 3.14D-05 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291738784298 IErMin= 8 ErrMin= 3.14D-05 + ErrMax= 3.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.30D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.783D-05-0.757D-04-0.174D-02-0.443D-02-0.156D-01-0.460D-01 + Coeff-Com: 0.105D+00 0.963D+00 + Coeff: -0.783D-05-0.757D-04-0.174D-02-0.443D-02-0.156D-01-0.460D-01 + Coeff: 0.105D+00 0.963D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=5.27D-06 MaxDP=1.31D-04 DE=-3.77D-06 OVMax= 7.56D-04 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 2.44D-06 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.17D+00 1.23D+00 1.24D+00 + E= -210.291739456988 Delta-E= -0.000000672690 Rises=F Damp=F + DIIS: error= 1.30D-05 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291739456988 IErMin= 9 ErrMin= 1.30D-05 + ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-08 BMatP= 2.08D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.756D-06 0.659D-04 0.100D-02 0.195D-03-0.972D-02-0.470D-01 + Coeff-Com: -0.839D-01 0.365D+00 0.775D+00 + Coeff: 0.756D-06 0.659D-04 0.100D-02 0.195D-03-0.972D-02-0.470D-01 + Coeff: -0.839D-01 0.365D+00 0.775D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.98D-06 MaxDP=5.81D-05 DE=-6.73D-07 OVMax= 2.09D-04 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 8.51D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.18D+00 1.27D+00 1.45D+00 1.25D+00 + E= -210.291739593528 Delta-E= -0.000000136540 Rises=F Damp=F + DIIS: error= 6.18D-06 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291739593528 IErMin=10 ErrMin= 6.18D-06 + ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 6.85D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.140D-04 0.333D-04 0.551D-03 0.813D-03 0.137D-03-0.281D-02 + Coeff-Com: -0.403D-01-0.362D-01 0.224D+00 0.854D+00 + Coeff: -0.140D-04 0.333D-04 0.551D-03 0.813D-03 0.137D-03-0.281D-02 + Coeff: -0.403D-01-0.362D-01 0.224D+00 0.854D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=8.29D-07 MaxDP=3.49D-05 DE=-1.37D-07 OVMax= 1.69D-04 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 3.58D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.27D+00 1.52D+00 1.45D+00 1.02D+00 + E= -210.291739617513 Delta-E= -0.000000023985 Rises=F Damp=F + DIIS: error= 2.89D-06 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291739617513 IErMin=11 ErrMin= 2.89D-06 + ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 7.58D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.299D-05-0.472D-06 0.746D-04 0.345D-03 0.181D-02 0.689D-02 + Coeff-Com: -0.190D-02-0.825D-01-0.985D-01 0.335D+00 0.839D+00 + Coeff: -0.299D-05-0.472D-06 0.746D-04 0.345D-03 0.181D-02 0.689D-02 + Coeff: -0.190D-02-0.825D-01-0.985D-01 0.335D+00 0.839D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.36D-07 MaxDP=2.48D-05 DE=-2.40D-08 OVMax= 5.65D-05 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 1.34D-07 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.56D+00 1.22D+00 + CP: 1.23D+00 + E= -210.291739622869 Delta-E= -0.000000005356 Rises=F Damp=F + DIIS: error= 6.80D-07 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291739622869 IErMin=12 ErrMin= 6.80D-07 + ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 2.45D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.135D-05-0.216D-05-0.514D-04-0.845D-04 0.839D-04 0.513D-03 + Coeff-Com: 0.500D-02 0.649D-03-0.332D-01-0.474D-01-0.211D-01 0.110D+01 + Coeff: 0.135D-05-0.216D-05-0.514D-04-0.845D-04 0.839D-04 0.513D-03 + Coeff: 0.500D-02 0.649D-03-0.332D-01-0.474D-01-0.211D-01 0.110D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.31D-07 MaxDP=9.05D-06 DE=-5.36D-09 OVMax= 1.71D-05 + + Cycle 13 Pass 1 IDiag 1: + RMSU= 3.85D-08 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.58D+00 1.26D+00 + CP: 1.40D+00 1.33D+00 + E= -210.291739623247 Delta-E= -0.000000000378 Rises=F Damp=F + DIIS: error= 1.63D-07 at cycle 13 NSaved= 13. + NSaved=13 IEnMin=13 EnMin= -210.291739623247 IErMin=13 ErrMin= 1.63D-07 + ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 8.93D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.744D-06-0.203D-06-0.768D-05-0.337D-04-0.176D-03-0.676D-03 + Coeff-Com: 0.619D-03 0.785D-02 0.700D-02-0.334D-01-0.875D-01 0.842D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.744D-06-0.203D-06-0.768D-05-0.337D-04-0.176D-03-0.676D-03 + Coeff: 0.619D-03 0.785D-02 0.700D-02-0.334D-01-0.875D-01 0.842D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.32D-08 MaxDP=2.48D-06 DE=-3.78D-10 OVMax= 3.72D-06 + + Cycle 14 Pass 1 IDiag 1: + RMSU= 1.12D-08 CP: 9.21D-01 6.38D-01 8.59D-01 6.88D-01 1.01D+00 + CP: 1.19D+00 1.28D+00 1.56D+00 1.59D+00 1.27D+00 + CP: 1.45D+00 1.46D+00 1.37D+00 + E= -210.291739623277 Delta-E= -0.000000000030 Rises=F Damp=F + DIIS: error= 3.81D-08 at cycle 14 NSaved= 14. + NSaved=14 IEnMin=14 EnMin= -210.291739623277 IErMin=14 ErrMin= 3.81D-08 + ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-13 BMatP= 6.34D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.193D-07 0.256D-07 0.101D-05 0.199D-05-0.258D-04-0.991D-04 + Coeff-Com: -0.242D-03 0.692D-03 0.283D-02-0.315D-03-0.326D-02-0.750D-01 + Coeff-Com: 0.777D-01 0.998D+00 + Coeff: 0.193D-07 0.256D-07 0.101D-05 0.199D-05-0.258D-04-0.991D-04 + Coeff: -0.242D-03 0.692D-03 0.283D-02-0.315D-03-0.326D-02-0.750D-01 + Coeff: 0.777D-01 0.998D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=8.38D-09 MaxDP=4.84D-07 DE=-2.95D-11 OVMax= 7.97D-07 + + SCF Done: E(RwB97XD) = -210.291739623 A.U. after 14 cycles + NFock= 14 Conv=0.84D-08 -V/T= 2.0055 + KE= 2.091364243374D+02 PE=-7.492852988365D+02 EE= 2.010231224787D+02 + Leave Link 502 at Fri Aug 9 00:06:16 2024, MaxMem= 939524096 cpu: 696.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23076855D+02 + + Leave Link 801 at Fri Aug 9 00:06:16 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Using compressed storage, NAtomX= 11. + Will process 12 centers per pass. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 1101 at Fri Aug 9 00:06:17 2024, MaxMem= 939524096 cpu: 2.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:06:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Forming Gx(P) for the SCF density, NAtomX= 11. + Integral derivatives from FoFJK, PRISM(SPDF). + Do as many integral derivatives as possible in FoFJK. + G2DrvN: MDV= 939523904. + G2DrvN: will do 12 centers at a time, making 1 passes. + Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. + FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 3507 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + End of G2Drv F.D. properties file 721 does not exist. + End of G2Drv F.D. properties file 722 does not exist. + End of G2Drv F.D. properties file 788 does not exist. + Leave Link 1110 at Fri Aug 9 00:07:08 2024, MaxMem= 939524096 cpu: 508.1 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + IDoAtm=11111111111 + Direct CPHF calculation. + Differentiating once with respect to nuclear coordinates. + Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. + Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. + NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. + MDV= 939523700 using IRadAn= 2. + Generate precomputed XC quadrature information. + Solving linear equations simultaneously, MaxMat= 0. + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 36 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 36 NMatS0= 36 NMatT0= 0 NMatD0= 36 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. + 30 vectors produced by pass 0 Test12= 1.25D-14 2.78D-09 XBig12= 8.82D-02 1.07D-01. + AX will form 30 AO Fock derivatives at one time. + 30 vectors produced by pass 1 Test12= 1.25D-14 2.78D-09 XBig12= 1.35D-02 3.34D-02. + 30 vectors produced by pass 2 Test12= 1.25D-14 2.78D-09 XBig12= 3.32D-04 4.01D-03. + 30 vectors produced by pass 3 Test12= 1.25D-14 2.78D-09 XBig12= 4.13D-06 2.52D-04. + 30 vectors produced by pass 4 Test12= 1.25D-14 2.78D-09 XBig12= 3.42D-08 3.00D-05. + 30 vectors produced by pass 5 Test12= 1.25D-14 2.78D-09 XBig12= 3.08D-10 2.38D-06. + 30 vectors produced by pass 6 Test12= 1.25D-14 2.78D-09 XBig12= 2.81D-12 2.41D-07. + 10 vectors produced by pass 7 Test12= 1.25D-14 2.78D-09 XBig12= 2.24D-14 1.84D-08. + 1 vectors produced by pass 8 Test12= 1.25D-14 2.78D-09 XBig12= 7.12D-16 3.82D-09. + InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 + Solved reduced A of dimension 221 with 30 vectors. + End of Minotr F.D. properties file 721 does not exist. + End of Minotr F.D. properties file 722 does not exist. + End of Minotr F.D. properties file 788 does not exist. + Leave Link 1002 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 2030.8 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral second derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 2nd derivatives to the Hessian. + Leave Link 701 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 2.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:10:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral second derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 100527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 1350.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37543446D-01 4.48422166D-01-3.67388153D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.008132370 0.013398677 -0.003402589 + 2 1 0.000242729 0.001755083 -0.001822747 + 3 1 -0.001282955 0.002376964 0.002011397 + 4 7 -0.000590694 -0.008922481 0.000902644 + 5 1 -0.004471139 -0.008707050 0.006399650 + 6 1 0.006315916 -0.004614928 -0.004101320 + 7 6 0.007592466 -0.046502193 -0.005208200 + 8 1 0.002734610 -0.000840829 0.001296624 + 9 1 0.002936806 -0.000476677 -0.001134187 + 10 8 -0.000887496 0.042894672 0.004595572 + 11 1 -0.004457872 0.009638763 0.000463156 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.046502193 RMS 0.012076356 + Z-matrix is all fixed cartesians, so copy forces. + Force constants in Cartesian coordinates: + 1 2 3 4 5 + 1 0.247131D+00 + 2 -0.190127D+00 0.514575D+00 + 3 -0.556057D-01 -0.247828D-01 0.635987D+00 + 4 -0.423909D-01 0.454621D-01 -0.572918D-01 0.491327D-01 + 5 0.313362D-01 -0.817629D-01 0.843056D-01 -0.343171D-01 0.105789D+00 + 6 -0.493350D-01 0.920723D-01 -0.272692D+00 0.589624D-01 -0.102663D+00 + 7 -0.804997D-01 0.632196D-01 0.101750D+00 0.381224D-02 -0.429581D-02 + 8 0.505044D-01 -0.839224D-01 -0.733004D-01 -0.658893D-02 0.559071D-02 + 9 0.962470D-01 -0.792655D-01 -0.239364D+00 0.125833D-01 -0.984174D-02 + 10 -0.100109D+00 0.199223D-02 0.185131D-01 0.328011D-02 0.654453D-02 + 11 0.809086D-01 -0.286970D+00 -0.182563D-01 -0.793138D-02 -0.249479D-01 + 12 0.112047D-01 0.302368D-01 -0.102102D+00 -0.308631D-03 0.296886D-01 + 13 0.786532D-03 0.406049D-02 -0.276406D-02 0.650863D-02 0.468391D-02 + 14 -0.334492D-02 -0.187191D-01 0.386317D-01 -0.308783D-03 -0.504677D-02 + 15 -0.595583D-03 -0.949873D-02 -0.637520D-03 -0.215662D-03 0.163400D-02 + 16 0.349933D-01 0.882449D-01 -0.398792D-03 -0.995070D-02 -0.116659D-02 + 17 0.205369D-01 -0.878588D-02 -0.782372D-02 -0.520614D-03 -0.110839D-02 + 18 0.713815D-03 -0.396054D-02 -0.102822D-02 -0.368142D-03 0.521811D-03 + 19 -0.359361D-01 -0.357482D-01 -0.167011D-02 0.402985D-02 -0.126629D-03 + 20 -0.499816D-01 -0.768620D-01 -0.301723D-02 0.132124D-01 0.243061D-02 + 21 -0.700366D-02 -0.151540D-01 0.303371D-02 0.144138D-02 0.891244D-03 + 22 0.560887D-02 0.934383D-02 -0.180508D-02 -0.246868D-02 -0.494216D-03 + 23 0.203962D-02 0.448540D-02 0.658881D-05 -0.977796D-03 -0.236275D-03 + 24 -0.560170D-03 -0.105748D-02 -0.198703D-04 0.409070D-03 -0.126506D-03 + 25 0.571322D-02 0.101044D-01 0.227334D-02 -0.120310D-02 -0.148309D-03 + 26 0.192838D-02 0.480247D-02 0.251792D-03 -0.520962D-03 -0.217760D-03 + 27 0.161697D-02 0.369029D-02 0.428050D-03 -0.526802D-03 -0.829446D-04 + 28 -0.928242D-01 -0.793625D-01 -0.666230D-02 0.103093D-01 0.317905D-02 + 29 0.653144D-01 0.592556D-01 0.367951D-02 -0.114739D-01 -0.214433D-02 + 30 0.377203D-02 0.549362D-02 -0.208824D-02 -0.122893D-02 -0.343557D-03 + 31 0.575266D-01 0.828100D-01 0.366105D-02 -0.210594D-01 -0.519497D-02 + 32 -0.911494D-02 -0.260962D-01 0.305228D-03 0.396505D-02 0.165430D-02 + 33 -0.454496D-03 0.222609D-02 -0.215174D-01 -0.134561D-01 -0.398346D-02 + 6 7 8 9 10 + 6 0.279586D+00 + 7 -0.799464D-02 0.858969D-01 + 8 0.806008D-02 -0.572492D-01 0.999308D-01 + 9 -0.144828D-01 -0.104559D+00 0.894561D-01 0.244938D+00 + 10 -0.716814D-03 0.111842D-01 0.225541D-01 0.265346D-02 0.183459D+00 + 11 0.359049D-02 -0.866940D-02 -0.231929D-01 -0.222755D-02 0.177085D-01 + 12 0.953579D-02 -0.164667D-02 -0.264921D-01 0.531979D-02 -0.806536D-01 + 13 -0.131281D-02 -0.453416D-02 -0.556132D-03 -0.164159D-02 -0.490319D-01 + 14 -0.174470D-02 -0.257155D-03 0.223415D-02 -0.342827D-03 -0.108804D-01 + 15 0.153343D-02 -0.324293D-03 -0.568590D-03 0.271645D-02 0.697215D-01 + 16 0.170601D-02 -0.957577D-02 -0.620573D-02 -0.520059D-02 0.165551D-01 + 17 0.276305D-03 0.137093D-02 -0.316086D-02 0.755999D-03 0.672140D-02 + 18 -0.357738D-03 0.892139D-03 -0.177474D-02 0.611452D-04 0.552802D-02 + 19 -0.205545D-03 0.443111D-02 0.126982D-02 0.126095D-02 -0.803937D-01 + 20 -0.842838D-03 0.808579D-02 0.365926D-02 0.292923D-02 -0.754853D-01 + 21 -0.624232D-03 0.276374D-02 0.731893D-03 0.925361D-03 -0.275701D-01 + 22 0.328466D-03 -0.150483D-03 -0.131935D-03 -0.167944D-03 0.542004D-02 + 23 -0.139505D-03 -0.215946D-03 -0.199862D-03 -0.546819D-04 0.287638D-02 + 24 -0.454836D-04 0.172514D-03 -0.353803D-05 0.705402D-04 -0.671545D-03 + 25 0.246522D-03 -0.155763D-02 -0.701727D-03 -0.757552D-03 0.107516D-01 + 26 0.337583D-04 -0.720454D-03 -0.379703D-03 -0.873737D-04 0.478902D-02 + 27 0.101460D-03 -0.711161D-03 -0.662907D-04 -0.252424D-03 0.427243D-02 + 28 -0.112778D-02 0.696532D-02 0.323499D-02 0.264102D-02 -0.413619D-01 + 29 0.508877D-03 -0.545343D-02 -0.218927D-02 -0.136244D-02 0.370257D-01 + 30 0.137226D-02 -0.839046D-03 0.163569D-04 0.812490D-03 0.604102D-02 + 31 -0.550811D-03 -0.159719D-01 -0.612962D-02 -0.305920D-02 0.402462D-01 + 32 0.848222D-03 0.418508D-02 0.163012D-02 0.408171D-04 -0.138463D-01 + 33 -0.392678D-02 0.104959D-01 0.394121D-02 -0.745197D-03 0.288262D-02 + 11 12 13 14 15 + 11 0.499200D+00 + 12 -0.148543D+00 0.441620D+00 + 13 -0.165284D-01 0.468882D-01 0.560120D-01 + 14 -0.104160D+00 0.112051D+00 0.174009D-01 0.125923D+00 + 15 0.155857D+00 -0.325630D+00 -0.622076D-01 -0.146280D+00 0.324673D+00 + 16 -0.592009D-01 0.268031D-01 -0.993154D-02 -0.212380D-02 -0.657085D-02 + 17 -0.377103D-01 0.780117D-02 -0.836531D-02 0.212261D-02 0.105532D-02 + 18 0.966434D-02 -0.280433D-01 0.206581D-01 -0.347009D-02 -0.450545D-02 + 19 0.538772D-01 0.183571D-02 0.365413D-02 0.773704D-03 0.428810D-02 + 20 0.576094D-01 0.447003D-02 0.157567D-03 0.118343D-02 0.290947D-02 + 21 0.983680D-02 -0.598626D-02 0.381822D-02 0.167198D-02 0.285825D-02 + 22 -0.784675D-02 -0.176445D-02 -0.144340D-03 0.119831D-03 -0.465932D-04 + 23 -0.287319D-02 -0.917699D-03 0.266348D-03 0.201102D-03 0.150189D-03 + 24 0.447307D-03 0.137310D-02 -0.563874D-03 -0.579488D-05 0.175441D-03 + 25 -0.828010D-02 -0.139442D-03 -0.627155D-03 -0.362193D-03 -0.112084D-02 + 26 -0.296329D-02 0.356245D-03 -0.457000D-04 -0.137575D-03 -0.273360D-03 + 27 -0.258255D-02 0.104063D-02 -0.836644D-03 -0.107661D-03 -0.185194D-03 + 28 0.395699D-01 0.277857D-02 -0.835093D-03 0.112315D-02 0.279751D-03 + 29 -0.608966D-01 -0.649030D-02 -0.152249D-02 -0.212454D-02 -0.433626D-02 + 30 -0.544724D-02 0.562083D-02 -0.174393D-02 -0.526370D-03 -0.720198D-03 + 31 -0.836074D-01 -0.499753D-02 -0.185701D-02 -0.214039D-02 -0.320794D-02 + 32 -0.130955D-01 -0.216097D-02 0.448772D-03 -0.147675D-02 -0.649045D-03 + 33 -0.234012D-02 -0.274894D-02 -0.294003D-03 0.123322D-03 -0.279009D-03 + 16 17 18 19 20 + 16 0.127013D-02 + 17 -0.124967D-01 0.864042D-01 + 18 -0.231104D-01 -0.300943D-03 0.565350D-01 + 19 0.530172D-01 -0.246797D-02 -0.715091D-02 0.267634D+00 + 20 0.783111D-01 -0.184544D-01 -0.363589D-02 -0.178862D+00 0.423361D+00 + 21 0.175443D-01 0.146620D-02 -0.209047D-01 -0.288260D-01 -0.326350D-01 + 22 -0.148985D-01 0.391147D-02 -0.911723D-02 -0.599473D-01 0.545129D-01 + 23 -0.448864D-02 0.195497D-02 -0.408748D-02 0.401935D-01 -0.855399D-01 + 24 0.168969D-02 0.590473D-03 -0.246935D-02 -0.659967D-01 0.909340D-01 + 25 -0.211799D-01 0.877556D-03 0.111268D-01 -0.724315D-01 0.453171D-01 + 26 -0.665147D-02 0.753042D-03 0.382022D-02 0.304020D-01 -0.535084D-01 + 27 -0.370917D-02 -0.142486D-03 -0.439568D-03 0.869808D-01 -0.484184D-01 + 28 0.373470D-01 -0.107530D-01 -0.182093D-02 -0.119423D+00 -0.993744D-02 + 29 -0.812771D-01 -0.196454D-01 0.261544D-02 0.714381D-01 -0.237318D+00 + 30 -0.661514D-02 -0.282333D-02 -0.169547D-02 0.615637D-02 -0.141525D-01 + 31 -0.776462D-01 0.118540D-02 0.264879D-02 0.353654D-01 0.114669D+00 + 32 0.705501D-02 -0.236956D-02 0.607865D-03 0.192503D-01 -0.165608D-01 + 33 -0.213815D-02 -0.854993D-03 0.284767D-02 0.332734D-02 0.145910D-02 + 21 22 23 24 25 + 21 0.617901D+00 + 22 -0.723952D-01 0.622527D-01 + 23 0.888989D-01 -0.506015D-01 0.114382D+00 + 24 -0.245198D+00 0.742255D-01 -0.103871D+00 0.247054D+00 + 25 0.985245D-01 0.629581D-02 -0.276384D-02 -0.107897D-01 0.764163D-01 + 26 -0.468607D-01 -0.546777D-02 0.558744D-02 0.967902D-02 -0.400871D-01 + 27 -0.257702D+00 0.116710D-01 -0.550982D-02 -0.154593D-01 -0.987681D-01 + 28 -0.532023D-02 0.821084D-02 0.210873D-01 -0.909803D-03 0.902117D-02 + 29 -0.785162D-02 -0.514151D-02 -0.358857D-01 0.404869D-02 -0.542700D-02 + 30 -0.931922D-01 0.449765D-03 0.239216D-01 0.147794D-01 -0.191550D-02 + 31 0.170230D-01 -0.101789D-01 -0.741544D-02 0.299505D-02 -0.111987D-01 + 32 -0.995614D-03 0.179557D-02 -0.187596D-02 -0.634935D-03 0.147120D-02 + 33 -0.111092D-02 -0.137825D-02 0.160322D-02 -0.260390D-03 0.132001D-02 + 26 27 28 29 30 + 26 0.768304D-01 + 27 0.662557D-01 0.265755D+00 + 28 0.234705D-01 0.600085D-02 0.150727D+00 + 29 -0.289813D-01 -0.135401D-01 0.215549D-01 0.359075D+00 + 30 -0.307860D-01 0.744324D-02 0.347726D-02 0.264531D-01 0.824202D-01 + 31 -0.709656D-02 -0.599020D-02 0.318635D-01 -0.850377D-01 -0.755389D-02 + 32 -0.178532D-02 0.504167D-03 -0.131669D-01 -0.291453D-01 -0.180575D-02 + 33 -0.238938D-02 -0.729704D-03 0.663580D-03 -0.372498D-02 -0.147523D-01 + 31 32 33 + 31 -0.270897D-01 + 32 -0.204279D-02 0.891210D-01 + 33 -0.968369D-03 0.394001D-02 0.432230D-01 + Leave Link 716 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Pt 51 Step number 1 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000372764 + Cycle 3 NS= 96 Truncation Error = 0.000001681 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000562590 at pt -1 + Maximum DWI gradient std dev = 1.780876253 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291740 + Corrected End Point Energy = -210.292329 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.077136 + New End-Start Dist. = 0.029806 + New End-Old End Dist. = 0.070509 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366925 -0.538567 0.036360 + 2 1 0 1.611211 -0.997739 0.994875 + 3 1 0 1.824166 -0.987909 -0.847327 + 4 7 0 1.169032 0.819607 0.068853 + 5 1 0 1.337353 1.277380 -0.840628 + 6 1 0 -0.066635 1.033687 0.232530 + 7 6 0 -1.338077 0.537358 0.036097 + 8 1 0 -1.697971 1.049659 -0.860814 + 9 1 0 -1.773610 0.858469 0.988020 + 10 8 0 -1.126607 -0.793893 -0.088373 + 11 1 0 0.059117 -1.007392 -0.083508 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090534 0.000000 + 3 H 1.091733 1.854496 0.000000 + 4 N 1.372900 2.087052 2.129718 0.000000 + 5 H 2.016841 2.936024 2.317016 1.032010 0.000000 + 6 H 2.136717 2.742814 2.971207 1.264712 1.783883 + 7 C 2.911125 3.460357 3.620312 2.523159 2.911049 + 8 H 3.566647 4.311161 4.069068 3.022733 3.043922 + 9 H 3.566557 3.860384 4.440901 3.083103 3.632841 + 10 O 2.509672 2.951377 3.052985 2.810349 3.305626 + 11 H 1.394463 1.889973 1.923330 2.143140 2.725308 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.378946 0.000000 + 8 H 1.963903 1.093813 0.000000 + 9 H 1.874895 1.094971 1.860232 0.000000 + 10 O 2.136953 1.353677 2.078896 2.075461 0.000000 + 11 H 2.069226 2.086314 2.814787 2.826393 1.204801 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2863533 4.9530732 3.8500674 + Leave Link 202 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6874452791 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037691305 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6836761486 Hartrees. + Leave Link 301 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:12:50 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:12:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001526 -0.000183 -0.000107 + Rot= 1.000000 -0.000004 0.000022 -0.000022 Ang= -0.00 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398146616923 + Leave Link 401 at Fri Aug 9 00:12:52 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290283578539 + DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290283578539 IErMin= 1 ErrMin= 1.19D-03 + ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-04 BMatP= 4.15D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.12D-04 MaxDP=3.49D-03 OVMax= 1.60D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.12D-04 CP: 1.00D+00 + E= -210.290845513561 Delta-E= -0.000561935022 Rises=F Damp=F + DIIS: error= 5.78D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290845513561 IErMin= 2 ErrMin= 5.78D-04 + ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 4.15D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 + Coeff-Com: 0.194D+00 0.806D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.192D+00 0.808D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.69D-05 MaxDP=2.18D-03 DE=-5.62D-04 OVMax= 4.92D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.68D-05 CP: 1.00D+00 1.02D+00 + E= -210.290915572295 Delta-E= -0.000070058735 Rises=F Damp=F + DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290915572295 IErMin= 3 ErrMin= 4.02D-04 + ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-05 BMatP= 1.10D-04 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.02D-03 + Coeff-Com: -0.682D-01 0.456D+00 0.613D+00 + Coeff-En: 0.000D+00 0.239D+00 0.761D+00 + Coeff: -0.680D-01 0.455D+00 0.613D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.47D-05 MaxDP=9.90D-04 DE=-7.01D-05 OVMax= 4.39D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.28D-05 CP: 1.00D+00 1.10D+00 8.95D-01 + E= -210.290991912529 Delta-E= -0.000076340234 Rises=F Damp=F + DIIS: error= 1.71D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290991912529 IErMin= 4 ErrMin= 1.71D-04 + ErrMax= 1.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 6.95D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03 + Coeff-Com: -0.251D-01 0.725D-02 0.184D+00 0.834D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.250D-01 0.724D-02 0.184D+00 0.834D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.17D-05 MaxDP=5.04D-04 DE=-7.63D-05 OVMax= 2.21D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.71D-06 CP: 1.00D+00 1.11D+00 1.03D+00 1.27D+00 + E= -210.290999005432 Delta-E= -0.000007092903 Rises=F Damp=F + DIIS: error= 1.11D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290999005432 IErMin= 5 ErrMin= 1.11D-04 + ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 4.59D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03 + Coeff-Com: -0.164D-02-0.111D+00-0.193D-01 0.506D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.164D-02-0.111D+00-0.193D-01 0.506D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=7.10D-06 MaxDP=3.18D-04 DE=-7.09D-06 OVMax= 6.89D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.21D-06 CP: 1.00D+00 1.11D+00 1.11D+00 1.49D+00 1.01D+00 + E= -210.291001928668 Delta-E= -0.000002923235 Rises=F Damp=F + DIIS: error= 1.44D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291001928668 IErMin= 6 ErrMin= 1.44D-05 + ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 2.12D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.554D-02-0.357D-01-0.388D-01-0.323D-01 0.487D-01 0.105D+01 + Coeff: 0.554D-02-0.357D-01-0.388D-01-0.323D-01 0.487D-01 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.22D-06 MaxDP=2.00D-04 DE=-2.92D-06 OVMax= 6.59D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.01D-06 CP: 1.00D+00 1.12D+00 1.15D+00 1.62D+00 1.23D+00 + CP: 1.41D+00 + E= -210.291002290106 Delta-E= -0.000000361438 Rises=F Damp=F + DIIS: error= 5.29D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291002290106 IErMin= 7 ErrMin= 5.29D-06 + ErrMax= 5.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-09 BMatP= 7.26D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.384D-03 0.100D-01 0.787D-02-0.318D-01-0.666D-01-0.314D-01 + Coeff-Com: 0.111D+01 + Coeff: -0.384D-03 0.100D-01 0.787D-02-0.318D-01-0.666D-01-0.314D-01 + Coeff: 0.111D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.03D-06 MaxDP=5.92D-05 DE=-3.61D-07 OVMax= 1.49D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.05D-07 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.29D+00 + CP: 1.60D+00 1.29D+00 + E= -210.291002316220 Delta-E= -0.000000026114 Rises=F Damp=F + DIIS: error= 2.02D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291002316220 IErMin= 8 ErrMin= 2.02D-06 + ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 6.80D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.810D-03 0.848D-02 0.774D-02-0.921D-02-0.378D-01-0.131D+00 + Coeff-Com: 0.431D+00 0.731D+00 + Coeff: -0.810D-03 0.848D-02 0.774D-02-0.921D-02-0.378D-01-0.131D+00 + Coeff: 0.431D+00 0.731D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=2.79D-07 MaxDP=1.80D-05 DE=-2.61D-08 OVMax= 4.03D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.29D-07 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.30D+00 + CP: 1.64D+00 1.40D+00 1.19D+00 + E= -210.291002319810 Delta-E= -0.000000003590 Rises=F Damp=F + DIIS: error= 9.13D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291002319810 IErMin= 9 ErrMin= 9.13D-07 + ErrMax= 9.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.61D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.146D-03 0.394D-03 0.658D-03 0.503D-02 0.101D-02-0.300D-01 + Coeff-Com: -0.102D+00 0.217D+00 0.907D+00 + Coeff: -0.146D-03 0.394D-03 0.658D-03 0.503D-02 0.101D-02-0.300D-01 + Coeff: -0.102D+00 0.217D+00 0.907D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.12D-07 MaxDP=3.23D-06 DE=-3.59D-09 OVMax= 1.98D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.74D-08 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.44D+00 1.40D+00 1.25D+00 + E= -210.291002320447 Delta-E= -0.000000000637 Rises=F Damp=F + DIIS: error= 2.57D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291002320447 IErMin=10 ErrMin= 2.57D-07 + ErrMax= 2.57D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 2.35D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.654D-04-0.120D-02-0.912D-03 0.332D-02 0.568D-02 0.915D-02 + Coeff-Com: -0.108D+00-0.264D-01 0.333D+00 0.786D+00 + Coeff: 0.654D-04-0.120D-02-0.912D-03 0.332D-02 0.568D-02 0.915D-02 + Coeff: -0.108D+00-0.264D-01 0.333D+00 0.786D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.22D-08 MaxDP=2.48D-06 DE=-6.37D-10 OVMax= 5.18D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.45D+00 1.48D+00 1.42D+00 1.22D+00 + E= -210.291002320518 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 7.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291002320518 IErMin=11 ErrMin= 7.72D-08 + ErrMax= 7.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.52D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.246D-04-0.238D-03-0.132D-03-0.220D-04 0.763D-03 0.434D-02 + Coeff-Com: -0.532D-02-0.210D-01-0.419D-01 0.111D+00 0.953D+00 + Coeff: 0.246D-04-0.238D-03-0.132D-03-0.220D-04 0.763D-03 0.434D-02 + Coeff: -0.532D-02-0.210D-01-0.419D-01 0.111D+00 0.953D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.37D-08 MaxDP=2.69D-07 DE=-7.06D-11 OVMax= 1.51D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.62D-09 CP: 1.00D+00 1.12D+00 1.16D+00 1.64D+00 1.31D+00 + CP: 1.65D+00 1.44D+00 1.48D+00 1.47D+00 1.37D+00 + CP: 1.20D+00 + E= -210.291002320523 Delta-E= -0.000000000005 Rises=F Damp=F + DIIS: error= 1.77D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291002320523 IErMin=12 ErrMin= 1.77D-08 + ErrMax= 1.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 2.09D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.408D-05 0.855D-04 0.644D-04-0.296D-03-0.405D-03-0.568D-03 + Coeff-Com: 0.819D-02 0.185D-02-0.318D-01-0.543D-01 0.545D-01 0.102D+01 + Coeff: -0.408D-05 0.855D-04 0.644D-04-0.296D-03-0.405D-03-0.568D-03 + Coeff: 0.819D-02 0.185D-02-0.318D-01-0.543D-01 0.545D-01 0.102D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.96D-09 MaxDP=1.08D-07 DE=-4.55D-12 OVMax= 3.58D-07 + + SCF Done: E(RwB97XD) = -210.291002321 A.U. after 12 cycles + NFock= 12 Conv=0.40D-08 -V/T= 2.0056 + KE= 2.091125575062D+02 PE=-7.489751427529D+02 EE= 2.008879067776D+02 + Leave Link 502 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 555.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21622142D+02 + + Leave Link 801 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:13:50 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:13:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 212.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.89385252D-01 4.21533251D-01-3.68843634D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003791307 0.019839707 -0.003812682 + 2 1 -0.000885000 0.001778763 -0.002114903 + 3 1 -0.002387782 0.002283925 0.002388338 + 4 7 0.003548830 -0.013214985 -0.000851377 + 5 1 -0.005423779 -0.010583383 0.008730554 + 6 1 0.001535336 -0.005357021 -0.004956857 + 7 6 0.012094304 -0.042392296 -0.004103407 + 8 1 0.001974410 -0.001340288 0.001668408 + 9 1 0.001825798 -0.001043968 -0.001622187 + 10 8 0.002711488 0.039213472 0.004328079 + 11 1 -0.011202297 0.010816074 0.000346035 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042392296 RMS 0.011922635 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013267082 + Magnitude of corrector gradient = 0.0191647005 + Magnitude of analytic gradient = 0.0684903222 + Magnitude of difference = 0.0854138757 + Angle between gradients (degrees)= 148.4572 + Pt 51 Step number 2 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000406477 + Cycle 3 NS= 96 Truncation Error = 0.000001031 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244953 at pt 1 + Maximum DWI gradient std dev = 1.548378138 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291002 + Corrected End Point Energy = -210.292195 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.029806 + New End-Start Dist. = 0.075827 + New End-Old End Dist. = 0.073193 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365087 -0.539218 0.036126 + 2 1 0 1.615019 -0.995753 0.993611 + 3 1 0 1.826111 -0.984891 -0.845667 + 4 7 0 1.168044 0.820114 0.069071 + 5 1 0 1.335088 1.272626 -0.837772 + 6 1 0 -0.044279 1.030906 0.230637 + 7 6 0 -1.338572 0.532405 0.035378 + 8 1 0 -1.692860 1.050310 -0.860376 + 9 1 0 -1.767328 0.859723 0.988250 + 10 8 0 -1.127306 -0.790520 -0.088031 + 11 1 0 0.074488 -1.000616 -0.082655 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851383 0.000000 + 4 N 1.373934 2.086129 2.127872 0.000000 + 5 H 2.011809 2.928799 2.310313 1.027149 0.000000 + 6 H 2.118829 2.728140 2.953003 1.241074 1.761415 + 7 C 2.908289 3.460805 3.618513 2.523298 2.908397 + 8 H 3.561088 4.308793 4.065146 3.016891 3.036182 + 9 H 3.560280 3.857861 4.436063 3.076177 3.623511 + 10 O 2.508104 2.955066 3.055235 2.808461 3.298798 + 11 H 1.375733 1.879257 1.910659 2.129306 2.706833 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400651 0.000000 + 8 H 1.976993 1.093674 0.000000 + 9 H 1.890020 1.094958 1.859916 0.000000 + 10 O 2.142916 1.345360 2.074855 2.071548 0.000000 + 11 H 2.058966 2.088258 2.816854 2.828424 1.220032 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3513393 4.9572680 3.8572795 + Leave Link 202 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8915791366 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690542 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8878100824 Hartrees. + Leave Link 301 at Fri Aug 9 00:14:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:14:13 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:14:13 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001449 0.000173 0.000083 + Rot= 1.000000 0.000019 -0.000026 0.000031 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397117313370 + Leave Link 401 at Fri Aug 9 00:14:14 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291295726064 + DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291295726064 IErMin= 1 ErrMin= 1.11D-03 + ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 4.03D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.10D-04 MaxDP=4.19D-03 OVMax= 1.57D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.10D-04 CP: 1.00D+00 + E= -210.291830643025 Delta-E= -0.000534916960 Rises=F Damp=F + DIIS: error= 5.67D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291830643025 IErMin= 2 ErrMin= 5.67D-04 + ErrMax= 5.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.03D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.67D-03 + Coeff-Com: 0.188D+00 0.812D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.187D+00 0.813D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.56D-05 MaxDP=2.31D-03 DE=-5.35D-04 OVMax= 4.79D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.55D-05 CP: 1.00D+00 1.02D+00 + E= -210.291895541793 Delta-E= -0.000064898768 Rises=F Damp=F + DIIS: error= 4.51D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291895541793 IErMin= 3 ErrMin= 4.51D-04 + ErrMax= 4.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-05 BMatP= 1.03D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 4.51D-03 + Coeff-Com: -0.653D-01 0.456D+00 0.610D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.650D-01 0.455D+00 0.610D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.40D-05 MaxDP=9.27D-04 DE=-6.49D-05 OVMax= 4.35D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.19D-05 CP: 1.00D+00 1.10D+00 8.82D-01 + E= -210.291967709130 Delta-E= -0.000072167337 Rises=F Damp=F + DIIS: error= 1.72D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291967709130 IErMin= 4 ErrMin= 1.72D-04 + ErrMax= 1.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-06 BMatP= 6.56D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.72D-03 + Coeff-Com: -0.247D-01 0.786D-02 0.185D+00 0.832D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.785D-02 0.184D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.14D-05 MaxDP=5.27D-04 DE=-7.22D-05 OVMax= 2.07D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.38D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291974317493 Delta-E= -0.000006608363 Rises=F Damp=F + DIIS: error= 9.49D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291974317493 IErMin= 5 ErrMin= 9.49D-05 + ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-06 BMatP= 4.36D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.188D-02-0.110D+00-0.164D-01 0.505D+00 0.623D+00 + Coeff: -0.188D-02-0.110D+00-0.164D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.78D-06 MaxDP=3.06D-04 DE=-6.61D-06 OVMax= 6.62D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.13D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.291976998313 Delta-E= -0.000002680820 Rises=F Damp=F + DIIS: error= 1.41D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291976998313 IErMin= 6 ErrMin= 1.41D-05 + ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-08 BMatP= 2.00D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.543D-02-0.367D-01-0.383D-01-0.313D-01 0.630D-01 0.104D+01 + Coeff: 0.543D-02-0.367D-01-0.383D-01-0.313D-01 0.630D-01 0.104D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.07D-06 MaxDP=2.02D-04 DE=-2.68D-06 OVMax= 6.31D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 1.00D-06 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.291977336862 Delta-E= -0.000000338549 Rises=F Damp=F + DIIS: error= 5.26D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291977336862 IErMin= 7 ErrMin= 5.26D-06 + ErrMax= 5.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 7.22D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.142D-03 0.672D-02 0.385D-02-0.360D-01-0.596D-01 0.596D-01 + Coeff-Com: 0.103D+01 + Coeff: 0.142D-03 0.672D-02 0.385D-02-0.360D-01-0.596D-01 0.596D-01 + Coeff: 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.83D-07 MaxDP=5.81D-05 DE=-3.39D-07 OVMax= 1.39D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.03D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.24D+00 + E= -210.291977361497 Delta-E= -0.000000024635 Rises=F Damp=F + DIIS: error= 2.25D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291977361497 IErMin= 8 ErrMin= 2.25D-06 + ErrMax= 2.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 7.33D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.772D-03 0.846D-02 0.750D-02-0.995D-02-0.383D-01-0.126D+00 + Coeff-Com: 0.376D+00 0.783D+00 + Coeff: -0.772D-03 0.846D-02 0.750D-02-0.995D-02-0.383D-01-0.126D+00 + Coeff: 0.376D+00 0.783D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.26D-07 MaxDP=2.10D-05 DE=-2.46D-08 OVMax= 4.62D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.35D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.19D+00 + E= -210.291977365584 Delta-E= -0.000000004086 Rises=F Damp=F + DIIS: error= 8.86D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291977365584 IErMin= 9 ErrMin= 8.86D-07 + ErrMax= 8.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.67D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.197D-03 0.112D-02 0.135D-02 0.401D-02-0.247D-02-0.384D-01 + Coeff-Com: -0.553D-01 0.214D+00 0.876D+00 + Coeff: -0.197D-03 0.112D-02 0.135D-02 0.401D-02-0.247D-02-0.384D-01 + Coeff: -0.553D-01 0.214D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.86D-08 MaxDP=2.83D-06 DE=-4.09D-09 OVMax= 1.76D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.55D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.23D+00 + E= -210.291977366121 Delta-E= -0.000000000538 Rises=F Damp=F + DIIS: error= 3.12D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291977366121 IErMin=10 ErrMin= 3.12D-07 + ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 2.12D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.567D-04-0.118D-02-0.870D-03 0.349D-02 0.548D-02 0.852D-02 + Coeff-Com: -0.997D-01-0.597D-01 0.354D+00 0.790D+00 + Coeff: 0.567D-04-0.118D-02-0.870D-03 0.349D-02 0.548D-02 0.852D-02 + Coeff: -0.997D-01-0.597D-01 0.354D+00 0.790D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.72D-08 MaxDP=3.01D-06 DE=-5.38D-10 OVMax= 6.07D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.24D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.43D+00 1.42D+00 1.20D+00 + E= -210.291977366207 Delta-E= -0.000000000086 Rises=F Damp=F + DIIS: error= 8.12D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291977366207 IErMin=11 ErrMin= 8.12D-08 + ErrMax= 8.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-12 BMatP= 4.54D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.257D-03-0.146D-03 0.303D-04 0.895D-03 0.443D-02 + Coeff-Com: -0.631D-02-0.213D-01-0.362D-01 0.773D-01 0.982D+00 + Coeff: 0.249D-04-0.257D-03-0.146D-03 0.303D-04 0.895D-03 0.443D-02 + Coeff: -0.631D-02-0.213D-01-0.362D-01 0.773D-01 0.982D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.36D-08 MaxDP=2.76D-07 DE=-8.59D-11 OVMax= 1.54D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.44D+00 1.46D+00 1.35D+00 + CP: 1.24D+00 + E= -210.291977366219 Delta-E= -0.000000000012 Rises=F Damp=F + DIIS: error= 1.63D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291977366219 IErMin=12 ErrMin= 1.63D-08 + ErrMax= 1.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 1.89D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.326D-05 0.791D-04 0.596D-04-0.296D-03-0.379D-03-0.478D-03 + Coeff-Com: 0.716D-02 0.433D-02-0.316D-01-0.531D-01 0.567D-01 0.102D+01 + Coeff: -0.326D-05 0.791D-04 0.596D-04-0.296D-03-0.379D-03-0.478D-03 + Coeff: 0.716D-02 0.433D-02-0.316D-01-0.531D-01 0.567D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.84D-09 MaxDP=1.09D-07 DE=-1.22D-11 OVMax= 3.64D-07 + + SCF Done: E(RwB97XD) = -210.291977366 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091442178810D+02 PE=-7.493955460953D+02 EE= 2.010715407657D+02 + Leave Link 502 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 555.2 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156068D+02 + + Leave Link 801 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:15:12 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:15:13 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:15:13 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 213.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37774222D-01 4.45826758D-01-3.67992117D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007910797 0.013248475 -0.003260122 + 2 1 0.000203118 0.001667273 -0.001744116 + 3 1 -0.001280847 0.002280282 0.001873465 + 4 7 -0.000605163 -0.008947150 0.001130213 + 5 1 -0.004327860 -0.008374115 0.005977418 + 6 1 0.005983045 -0.004462248 -0.003964896 + 7 6 0.007481266 -0.045217963 -0.005086697 + 8 1 0.002661022 -0.000827168 0.001230860 + 9 1 0.002880858 -0.000465873 -0.001082443 + 10 8 -0.000660445 0.041787426 0.004480192 + 11 1 -0.004424197 0.009311062 0.000446125 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045217963 RMS 0.011756747 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002176270 + Magnitude of corrector gradient = 0.0196049269 + Magnitude of analytic gradient = 0.0675373677 + Magnitude of difference = 0.0585304710 + Angle between gradients (degrees)= 54.9755 + Pt 51 Step number 3 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365596 + Cycle 3 NS= 96 Truncation Error = 0.000001303 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000595541 at pt -1 + Maximum DWI gradient std dev = 1.765028619 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291977 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075827 + New End-Start Dist. = 0.031386 + New End-Old End Dist. = 0.072905 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538641 0.036363 + 2 1 0 1.611299 -0.997745 0.994896 + 3 1 0 1.824281 -0.987921 -0.847304 + 4 7 0 1.169023 0.819662 0.068833 + 5 1 0 1.337479 1.277546 -0.840578 + 6 1 0 -0.066390 1.033830 0.232667 + 7 6 0 -1.338123 0.537425 0.036104 + 8 1 0 -1.697980 1.049715 -0.860832 + 9 1 0 -1.773626 0.858514 0.988054 + 10 8 0 -1.126628 -0.793946 -0.088379 + 11 1 0 0.059679 -1.007624 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091742 1.854496 0.000000 + 4 N 1.373028 2.087144 2.129795 0.000000 + 5 H 2.017035 2.936135 2.317188 1.032019 0.000000 + 6 H 2.136721 2.742796 2.971271 1.264498 1.783845 + 7 C 2.911215 3.460508 3.620482 2.523194 2.911219 + 8 H 3.566713 4.311281 4.069209 3.022732 3.044065 + 9 H 3.566620 3.860500 4.441035 3.083125 3.632968 + 10 O 2.509684 2.951484 3.053105 2.810419 3.305859 + 11 H 1.393983 1.889596 1.922913 2.143088 2.725423 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379261 0.000000 + 8 H 1.964199 1.093815 0.000000 + 9 H 1.875100 1.094975 1.860285 0.000000 + 10 O 2.137274 1.353800 2.078994 2.075557 0.000000 + 11 H 2.069636 2.086943 2.815359 2.826963 1.205407 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2842322 4.9529367 3.8498110 + Leave Link 202 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6807520159 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690313 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6769829846 Hartrees. + Leave Link 301 at Fri Aug 9 00:15:34 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:15:35 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:15:35 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001418 -0.000168 -0.000076 + Rot= 1.000000 -0.000021 0.000026 -0.000032 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176411465 + Leave Link 401 at Fri Aug 9 00:15:36 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290306462993 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290306462993 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.09D-04 MaxDP=4.19D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824387108 Delta-E= -0.000517924115 Rises=F Damp=F + DIIS: error= 5.46D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824387108 IErMin= 2 ErrMin= 5.46D-04 + ErrMax= 5.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.46D-03 + Coeff-Com: 0.179D+00 0.821D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.178D+00 0.822D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.46D-05 MaxDP=2.28D-03 DE=-5.18D-04 OVMax= 4.67D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.45D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885878294 Delta-E= -0.000061491187 Rises=F Damp=F + DIIS: error= 3.89D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885878294 IErMin= 3 ErrMin= 3.89D-04 + ErrMax= 3.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-05 BMatP= 9.56D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.89D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.646D-01 0.458D+00 0.607D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.10D-04 DE=-6.15D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.84D-01 + E= -210.290954559946 Delta-E= -0.000068681651 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290954559946 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 6.21D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.831D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.829D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.90D-04 DE=-6.87D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.19D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290961025151 Delta-E= -0.000006465206 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290961025151 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 4.23D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.159D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.159D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.69D-06 MaxDP=2.91D-04 DE=-6.47D-06 OVMax= 6.69D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.07D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290963620633 Delta-E= -0.000002595481 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290963620633 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.371D-01-0.381D-01-0.311D-01 0.660D-01 0.103D+01 + Coeff: 0.542D-02-0.371D-01-0.381D-01-0.311D-01 0.660D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.88D-04 DE=-2.60D-06 OVMax= 6.28D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.80D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963952799 Delta-E= -0.000000332166 Rises=F Damp=F + DIIS: error= 5.02D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963952799 IErMin= 7 ErrMin= 5.02D-06 + ErrMax= 5.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 7.03D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.590D-05 0.786D-02 0.468D-02-0.373D-01-0.637D-01 0.410D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.590D-05 0.786D-02 0.468D-02-0.373D-01-0.637D-01 0.410D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.32D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963978282 Delta-E= -0.000000025482 Rises=F Damp=F + DIIS: error= 2.05D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963978282 IErMin= 8 ErrMin= 2.05D-06 + ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-09 BMatP= 7.18D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.725D-02-0.784D-02-0.353D-01-0.127D+00 + Coeff-Com: 0.326D+00 0.830D+00 + Coeff: -0.760D-03 0.816D-02 0.725D-02-0.784D-02-0.353D-01-0.127D+00 + Coeff: 0.326D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.55D-08 OVMax= 4.67D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963982027 Delta-E= -0.000000003745 Rises=F Damp=F + DIIS: error= 8.08D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963982027 IErMin= 9 ErrMin= 8.08D-07 + ErrMax= 8.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.29D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-03 0.454D-03 0.765D-03 0.484D-02 0.308D-03-0.282D-01 + Coeff-Com: -0.839D-01 0.173D+00 0.933D+00 + Coeff: -0.138D-03 0.454D-03 0.765D-03 0.484D-02 0.308D-03-0.282D-01 + Coeff: -0.839D-01 0.173D+00 0.933D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.69D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.22D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963982509 Delta-E= -0.000000000483 Rises=F Damp=F + DIIS: error= 3.02D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963982509 IErMin=10 ErrMin= 3.02D-07 + ErrMax= 3.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 1.65D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.579D-04-0.122D-02-0.884D-03 0.353D-02 0.562D-02 0.858D-02 + Coeff-Com: -0.101D+00-0.593D-01 0.441D+00 0.704D+00 + Coeff: 0.579D-04-0.122D-02-0.884D-03 0.353D-02 0.562D-02 0.858D-02 + Coeff: -0.101D+00-0.593D-01 0.441D+00 0.704D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.15D-08 MaxDP=2.66D-06 DE=-4.83D-10 OVMax= 4.99D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.09D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963982592 Delta-E= -0.000000000083 Rises=F Damp=F + DIIS: error= 8.71D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963982592 IErMin=11 ErrMin= 8.71D-08 + ErrMax= 8.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.95D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.118D-05 0.907D-03 0.456D-02 + Coeff-Com: -0.575D-02-0.237D-01-0.387D-01 0.105D+00 0.958D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.118D-05 0.907D-03 0.456D-02 + Coeff: -0.575D-02-0.237D-01-0.387D-01 0.105D+00 0.958D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-8.28D-11 OVMax= 1.57D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.57D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963982591 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 1.70D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=11 EnMin= -210.290963982592 IErMin=12 ErrMin= 1.70D-08 + ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.355D-05 0.850D-04 0.618D-04-0.306D-03-0.398D-03-0.520D-03 + Coeff-Com: 0.746D-02 0.408D-02-0.390D-01-0.436D-01 0.432D-01 0.103D+01 + Coeff: -0.355D-05 0.850D-04 0.618D-04-0.306D-03-0.398D-03-0.520D-03 + Coeff: 0.746D-02 0.408D-02-0.390D-01-0.436D-01 0.432D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.94D-09 MaxDP=1.09D-07 DE= 1.25D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963983 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116530093D+02 PE=-7.489614512351D+02 EE= 2.008818512586D+02 + Leave Link 502 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 568.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626463D+02 + + Leave Link 801 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:16:36 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 209.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88742161D-01 4.22272807D-01-3.68726280D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003886555 0.019793166 -0.003827300 + 2 1 -0.000864694 0.001790119 -0.002118789 + 3 1 -0.002372610 0.002296888 0.002397598 + 4 7 0.003491737 -0.013174044 -0.000833715 + 5 1 -0.005430152 -0.010598532 0.008737783 + 6 1 0.001648755 -0.005373800 -0.004969669 + 7 6 0.012060639 -0.042640578 -0.004135019 + 8 1 0.001994419 -0.001335503 0.001671080 + 9 1 0.001847160 -0.001038512 -0.001621227 + 10 8 0.002642402 0.039428306 0.004349390 + 11 1 -0.011131101 0.010852491 0.000349870 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042640578 RMS 0.011967454 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013840738 + Magnitude of corrector gradient = 0.0203146327 + Magnitude of analytic gradient = 0.0687477907 + Magnitude of difference = 0.0869609902 + Angle between gradients (degrees)= 150.1774 + Pt 51 Step number 4 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405787 + Cycle 3 NS= 96 Truncation Error = 0.000001113 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565475863 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290964 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031386 + New End-Start Dist. = 0.075769 + New End-Old End Dist. = 0.072963 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539206 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826087 -0.984885 -0.845675 + 4 7 0 1.168043 0.820104 0.069076 + 5 1 0 1.335059 1.272591 -0.837786 + 6 1 0 -0.044296 1.030879 0.230613 + 7 6 0 -1.338563 0.532386 0.035375 + 8 1 0 -1.692849 1.050300 -0.860375 + 9 1 0 -1.767310 0.859718 0.988246 + 10 8 0 -1.127302 -0.790505 -0.088030 + 11 1 0 0.074421 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373912 2.086114 2.127857 0.000000 + 5 H 2.011773 2.928780 2.310275 1.027150 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241082 1.761398 + 7 C 2.908267 3.460778 3.618476 2.523289 2.908362 + 8 H 3.561068 4.308769 4.065108 3.016881 3.036141 + 9 H 3.560255 3.857831 4.436026 3.076156 3.623472 + 10 O 2.508098 2.955050 3.055211 2.808443 3.298746 + 11 H 1.375785 1.879298 1.910701 2.129299 2.706794 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400622 0.000000 + 8 H 1.976957 1.093674 0.000000 + 9 H 1.889995 1.094958 1.859911 0.000000 + 10 O 2.142866 1.345325 2.074831 2.071525 0.000000 + 11 H 2.058895 2.088165 2.816771 2.828339 1.219958 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3517954 4.9573067 3.8573416 + Leave Link 202 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930083842 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690688 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892393154 Hartrees. + Leave Link 301 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:16:57 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:16:58 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001414 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110525470 + Leave Link 401 at Fri Aug 9 00:16:59 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291325703389 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291325703389 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842458278 Delta-E= -0.000516754889 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842458278 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.17D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904579735 Delta-E= -0.000062121457 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904579735 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.83D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.648D-01 0.456D+00 0.609D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.35D-05 MaxDP=9.15D-04 DE=-6.21D-05 OVMax= 4.28D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291973904040 Delta-E= -0.000069324305 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291973904040 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.93D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.21D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980270338 Delta-E= -0.000006366298 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980270338 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.37D-06 OVMax= 6.52D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982838133 Delta-E= -0.000002567795 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982838133 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.668D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.668D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.57D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983164608 Delta-E= -0.000000326475 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983164608 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-03 0.654D-02 0.351D-02-0.370D-01-0.594D-01 0.671D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.179D-03 0.654D-02 0.351D-02-0.370D-01-0.594D-01 0.671D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983188746 Delta-E= -0.000000024137 Rises=F Damp=F + DIIS: error= 2.20D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983188746 IErMin= 8 ErrMin= 2.20D-06 + ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.23D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.956D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.956D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983192677 Delta-E= -0.000000003931 Rises=F Damp=F + DIIS: error= 8.52D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983192677 IErMin= 9 ErrMin= 8.52D-07 + ErrMax= 8.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.403D-02-0.245D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.213D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.403D-02-0.245D-02-0.374D-01 + Coeff: -0.550D-01 0.213D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.48D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.70D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.39D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983193182 Delta-E= -0.000000000505 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983193182 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.556D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.984D-01-0.640D-01 0.372D+00 0.775D+00 + Coeff: 0.556D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.984D-01-0.640D-01 0.372D+00 0.775D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.05D-10 OVMax= 5.91D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983193271 Delta-E= -0.000000000089 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983193271 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.327D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.631D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.327D-04 0.918D-03 0.445D-02 + Coeff: -0.631D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-8.92D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.50D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983193277 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983193277 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.456D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.456D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-6.20D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983193 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443885294D+02 PE=-7.493984577091D+02 EE= 2.010728466709D+02 + Leave Link 502 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 556.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156524D+02 + + Leave Link 801 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:17:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:17:58 2024, MaxMem= 939524096 cpu: 1.2 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:17:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 215.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37810599D-01 4.45729694D-01-3.68012873D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007901154 0.013243601 -0.003258165 + 2 1 0.000201565 0.001665876 -0.001744000 + 3 1 -0.001282161 0.002278843 0.001873224 + 4 7 -0.000600697 -0.008942907 0.001123558 + 5 1 -0.004326381 -0.008371680 0.005979088 + 6 1 0.005971286 -0.004458636 -0.003961796 + 7 6 0.007480894 -0.045177750 -0.005082371 + 8 1 0.002658637 -0.000827261 0.001230636 + 9 1 0.002878351 -0.000466031 -0.001082537 + 10 8 -0.000652267 0.041751103 0.004476577 + 11 1 -0.004428073 0.009304841 0.000445785 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045177750 RMS 0.011747074 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002104062 + Magnitude of corrector gradient = 0.0196055436 + Magnitude of analytic gradient = 0.0674818017 + Magnitude of difference = 0.0583108264 + Angle between gradients (degrees)= 54.4612 + Pt 51 Step number 5 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365393 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596426 at pt -1 + Maximum DWI gradient std dev = 1.764894698 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075769 + New End-Start Dist. = 0.031425 + New End-Old End Dist. = 0.072956 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824285 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126628 -0.793948 -0.088379 + 11 1 0 0.059691 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136720 2.742794 2.971271 1.264491 1.783841 + 7 C 2.911218 3.460513 3.620487 2.523196 2.911224 + 8 H 3.566715 4.311284 4.069215 3.022732 3.044070 + 9 H 3.566624 3.860504 4.441041 3.083127 3.632973 + 10 O 2.509685 2.951487 3.053110 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875108 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086956 2.815370 2.826975 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841784 4.9529306 3.8498023 + Leave Link 202 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805789539 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690291 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768099248 Hartrees. + Leave Link 301 at Fri Aug 9 00:18:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:18:20 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:18:20 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176954467 + Leave Link 401 at Fri Aug 9 00:18:22 2024, MaxMem= 939524096 cpu: 16.1 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290307966493 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290307966493 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824128445 Delta-E= -0.000516161952 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824128445 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885318336 Delta-E= -0.000061189892 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885318336 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953702113 Delta-E= -0.000068383777 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953702113 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960142382 Delta-E= -0.000006440269 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960142382 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962725558 Delta-E= -0.000002583177 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962725558 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.91D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963056539 Delta-E= -0.000000330981 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963056539 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.179D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.433D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.179D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.433D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963081980 Delta-E= -0.000000025441 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963081980 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963085729 Delta-E= -0.000000003749 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963085729 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.431D-03 0.745D-03 0.487D-02 0.385D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.431D-03 0.745D-03 0.487D-02 0.385D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963086204 Delta-E= -0.000000000475 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963086204 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.444D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.444D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.75D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963086284 Delta-E= -0.000000000080 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963086284 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.109D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.574D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.109D-05 0.910D-03 0.456D-02 + Coeff: -0.574D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.98D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963086292 Delta-E= -0.000000000008 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963086292 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.432D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.432D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-8.24D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963086 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116351998D+02 PE=-7.489610988590D+02 EE= 2.008816906480D+02 + Leave Link 502 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 553.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626782D+02 + + Leave Link 801 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:19:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:19:41 2024, MaxMem= 939524096 cpu: 218.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88726092D-01 4.22293186D-01-3.68722833D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003888966 0.019792708 -0.003827349 + 2 1 -0.000864266 0.001790227 -0.002118615 + 3 1 -0.002372163 0.002297021 0.002397303 + 4 7 0.003489943 -0.013174183 -0.000831565 + 5 1 -0.005430031 -0.010598078 0.008736187 + 6 1 0.001651403 -0.005374111 -0.004969877 + 7 6 0.012059678 -0.042647098 -0.004135883 + 8 1 0.001994930 -0.001335382 0.001670929 + 9 1 0.001847827 -0.001038360 -0.001621026 + 10 8 0.002640674 0.039434370 0.004349967 + 11 1 -0.011129029 0.010852886 0.000349929 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647098 RMS 0.011968643 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013853715 + Magnitude of corrector gradient = 0.0203401632 + Magnitude of analytic gradient = 0.0687546221 + Magnitude of difference = 0.0869970419 + Angle between gradients (degrees)= 150.2189 + Pt 51 Step number 6 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405761 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565898863 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031425 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767309 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618475 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910702 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142865 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058894 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518074 4.9573088 3.8573440 + Leave Link 202 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930502452 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892811761 Hartrees. + Leave Link 301 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:19:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110370233 + Leave Link 401 at Fri Aug 9 00:19:44 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326470403 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326470403 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842756655 Delta-E= -0.000516286252 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842756655 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904805902 Delta-E= -0.000062049246 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904805902 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974057428 Delta-E= -0.000069251526 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974057428 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.93D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980417590 Delta-E= -0.000006360162 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980417590 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982982507 Delta-E= -0.000002564917 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982982507 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983308679 Delta-E= -0.000000326172 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983308679 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.673D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.673D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983332806 Delta-E= -0.000000024127 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983332806 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983336732 Delta-E= -0.000000003925 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983336732 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983337232 Delta-E= -0.000000000501 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983337232 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.01D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983337327 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983337327 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.52D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983337330 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983337330 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-3.07D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983337 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443924179D+02 PE=-7.493985429464D+02 EE= 2.010728860150D+02 + Leave Link 502 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 557.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156492D+02 + + Leave Link 801 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:20:42 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 220.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811365D-01 4.45726647D-01-3.68013542D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900950 0.013243330 -0.003258176 + 2 1 0.000201564 0.001665878 -0.001744040 + 3 1 -0.001282172 0.002278831 0.001873305 + 4 7 -0.000600545 -0.008942626 0.001123185 + 5 1 -0.004326363 -0.008371705 0.005979348 + 6 1 0.005971066 -0.004458583 -0.003961748 + 7 6 0.007480930 -0.045176672 -0.005082229 + 8 1 0.002658567 -0.000827250 0.001230674 + 9 1 0.002878242 -0.000466036 -0.001082583 + 10 8 -0.000652080 0.041749990 0.004476473 + 11 1 -0.004428258 0.009304842 0.000445790 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176672 RMS 0.011746806 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102276 + Magnitude of corrector gradient = 0.0196056401 + Magnitude of analytic gradient = 0.0674802632 + Magnitude of difference = 0.0583050114 + Angle between gradients (degrees)= 54.4479 + Pt 51 Step number 7 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596449 at pt -1 + Maximum DWI gradient std dev = 1.764891105 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031426 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841770 4.9529302 3.8498019 + Leave Link 202 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805731588 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768041298 Hartrees. + Leave Link 301 at Fri Aug 9 00:21:04 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:21:05 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:21:05 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968036 + Leave Link 401 at Fri Aug 9 00:21:06 2024, MaxMem= 939524096 cpu: 15.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308010684 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308010684 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123252 Delta-E= -0.000516112568 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123252 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304908 Delta-E= -0.000061181656 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304908 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680979 Delta-E= -0.000068376071 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680979 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120612 Delta-E= -0.000006439633 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120612 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962703469 Delta-E= -0.000002582857 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962703469 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963034410 Delta-E= -0.000000330941 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963034410 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059858 Delta-E= -0.000000025448 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059858 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063608 Delta-E= -0.000000003750 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063608 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963064090 Delta-E= -0.000000000482 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963064090 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.82D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963064165 Delta-E= -0.000000000075 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963064165 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.53D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963064169 Delta-E= -0.000000000004 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963064169 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-4.09D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347699D+02 PE=-7.489610870406D+02 EE= 2.008816850767D+02 + Leave Link 502 at Fri Aug 9 00:22:04 2024, MaxMem= 939524096 cpu: 558.3 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626799D+02 + + Leave Link 801 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:22:05 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 232.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725730D-01 4.22293822D-01-3.68722717D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792721 -0.003827340 + 2 1 -0.000864263 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397282 + 4 7 0.003489889 -0.013174211 -0.000831485 + 5 1 -0.005430028 -0.010598058 0.008736120 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059647 -0.042647273 -0.004135911 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847854 -0.001038356 -0.001621014 + 10 8 0.002640634 0.039434561 0.004349984 + 11 1 -0.011128959 0.010852866 0.000349928 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647273 RMS 0.011968677 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854039 + Magnitude of corrector gradient = 0.0203408244 + Magnitude of analytic gradient = 0.0687548175 + Magnitude of difference = 0.0869979910 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 8 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909531 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031426 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615006 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058894 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930518523 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892827832 Hartrees. + Leave Link 301 at Fri Aug 9 00:22:28 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:22:29 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:22:29 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365710 + Leave Link 401 at Fri Aug 9 00:22:31 2024, MaxMem= 939524096 cpu: 16.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491011 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491011 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764349 Delta-E= -0.000516273338 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764349 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811651 Delta-E= -0.000062047302 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811651 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061329 Delta-E= -0.000069249678 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061329 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421342 Delta-E= -0.000006360012 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421342 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986197 Delta-E= -0.000002564855 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986197 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312350 Delta-E= -0.000000326153 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312350 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336476 Delta-E= -0.000000024127 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336476 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340409 Delta-E= -0.000000003933 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340409 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983340905 Delta-E= -0.000000000496 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983340905 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-4.96D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983340996 Delta-E= -0.000000000090 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983340996 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.05D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341003 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341003 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.16D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925231D+02 PE=-7.493985462297D+02 EE= 2.010728875824D+02 + Leave Link 502 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 542.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:23:27 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 231.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811368D-01 4.45726533D-01-3.68013568D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243318 -0.003258179 + 2 1 0.000201566 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942614 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979359 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082223 + 8 1 0.002658565 -0.000827249 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749952 0.004476470 + 11 1 -0.004428268 0.009304852 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102231 + Magnitude of corrector gradient = 0.0196056469 + Magnitude of analytic gradient = 0.0674802185 + Magnitude of difference = 0.0583048447 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 9 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890991 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728917 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038627 Hartrees. + Leave Link 301 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:23:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968581 + Leave Link 401 at Fri Aug 9 00:23:53 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012145 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012145 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123156 Delta-E= -0.000516111011 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123156 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304570 Delta-E= -0.000061181414 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304570 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680450 Delta-E= -0.000068375880 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680450 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120057 Delta-E= -0.000006439607 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120057 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702906 Delta-E= -0.000002582849 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702906 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033860 Delta-E= -0.000000330954 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033860 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059305 Delta-E= -0.000000025445 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059305 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063048 Delta-E= -0.000000003743 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063048 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063523 Delta-E= -0.000000000474 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063523 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.74D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063606 Delta-E= -0.000000000084 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063606 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-8.39D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063612 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063612 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-5.51D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347561D+02 PE=-7.489610864935D+02 EE= 2.008816848111D+02 + Leave Link 502 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 569.1 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:24:52 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 226.6 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293846D-01-3.68722713D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434568 0.004349985 + 11 1 -0.011128956 0.010852864 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968678 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854047 + Magnitude of corrector gradient = 0.0203408430 + Magnitude of analytic gradient = 0.0687548234 + Magnitude of difference = 0.0869980178 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 10 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909813 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519382 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828691 Hartrees. + Leave Link 301 at Fri Aug 9 00:25:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:25:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:25:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365509 + Leave Link 401 at Fri Aug 9 00:25:18 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491627 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491627 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764555 Delta-E= -0.000516272929 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764555 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811805 Delta-E= -0.000062047250 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811805 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061437 Delta-E= -0.000069249632 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061437 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421443 Delta-E= -0.000006360006 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421443 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986291 Delta-E= -0.000002564849 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986291 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312454 Delta-E= -0.000000326163 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312454 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336577 Delta-E= -0.000000024123 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336577 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340502 Delta-E= -0.000000003925 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340502 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341009 Delta-E= -0.000000000507 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341009 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.07D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341104 Delta-E= -0.000000000095 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341104 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.50D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341105 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341105 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.96D-13 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925271D+02 PE=-7.493985464057D+02 EE= 2.010728876685D+02 + Leave Link 502 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 575.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:26:17 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:26:18 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:26:18 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 221.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048394 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 11 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890986 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728751 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038460 Hartrees. + Leave Link 301 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:26:40 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968616 + Leave Link 401 at Fri Aug 9 00:26:42 2024, MaxMem= 939524096 cpu: 16.3 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012211 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012211 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110939 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304557 Delta-E= -0.000061181406 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304557 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680436 Delta-E= -0.000068375879 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680436 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120042 Delta-E= -0.000006439606 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120042 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702893 Delta-E= -0.000002582851 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702893 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033840 Delta-E= -0.000000330947 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033840 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059289 Delta-E= -0.000000025449 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059289 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063038 Delta-E= -0.000000003748 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063038 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063516 Delta-E= -0.000000000479 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063516 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.79D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063595 Delta-E= -0.000000000079 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063595 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.88D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-2.27D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864594D+02 EE= 2.008816847943D+02 + Leave Link 502 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 586.9 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:27:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 1.6 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:27:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 225.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408436 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 12 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519440 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828749 Hartrees. + Leave Link 301 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:28:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365495 + Leave Link 401 at Fri Aug 9 00:28:09 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491647 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491647 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764564 Delta-E= -0.000516272917 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764564 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811808 Delta-E= -0.000062047245 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811808 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061435 Delta-E= -0.000069249627 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061435 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421443 Delta-E= -0.000006360007 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421443 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986293 Delta-E= -0.000002564850 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986293 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312452 Delta-E= -0.000000326159 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312452 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336582 Delta-E= -0.000000024130 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336582 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340508 Delta-E= -0.000000003926 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340508 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341014 Delta-E= -0.000000000506 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341014 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.06D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341106 Delta-E= -0.000000000092 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341106 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.21D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341107 Delta-E= -0.000000000000 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341107 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-2.84D-13 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464177D+02 EE= 2.010728876744D+02 + Leave Link 502 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 553.6 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:29:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 231.0 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 13 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728739 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038449 Hartrees. + Leave Link 301 at Fri Aug 9 00:29:30 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:29:31 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:29:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968619 + Leave Link 401 at Fri Aug 9 00:29:32 2024, MaxMem= 939524096 cpu: 16.2 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012219 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012219 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110933 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181405 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680433 Delta-E= -0.000068375877 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680433 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120044 Delta-E= -0.000006439611 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120044 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702896 Delta-E= -0.000002582853 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702896 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330948 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059289 Delta-E= -0.000000025445 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059289 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063036 Delta-E= -0.000000003747 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063036 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063517 Delta-E= -0.000000000481 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063517 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.81D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063590 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063590 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.30D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063596 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063596 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-6.03D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864571D+02 EE= 2.008816847932D+02 + Leave Link 502 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 562.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:30:31 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 230.7 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 14 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909822 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:30:55 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:30:57 2024, MaxMem= 939524096 cpu: 16.0 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764564 Delta-E= -0.000516272914 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764564 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811806 Delta-E= -0.000062047242 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811806 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061438 Delta-E= -0.000069249632 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061438 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421449 Delta-E= -0.000006360011 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421449 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986291 Delta-E= -0.000002564842 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986291 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312451 Delta-E= -0.000000326160 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312451 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336577 Delta-E= -0.000000024126 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336577 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340509 Delta-E= -0.000000003932 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340509 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341009 Delta-E= -0.000000000500 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341009 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.00D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341104 Delta-E= -0.000000000094 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341104 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.44D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341106 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341106 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-2.27D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464187D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 581.0 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:31:57 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 1.5 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:31:58 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 236.9 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 15 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728738 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038448 Hartrees. + Leave Link 301 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:32:22 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968619 + Leave Link 401 at Fri Aug 9 00:32:24 2024, MaxMem= 939524096 cpu: 15.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012221 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012221 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123151 Delta-E= -0.000516110930 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123151 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304552 Delta-E= -0.000061181401 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304552 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680432 Delta-E= -0.000068375880 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680432 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120044 Delta-E= -0.000006439612 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120044 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702894 Delta-E= -0.000002582850 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702894 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330950 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059292 Delta-E= -0.000000025448 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059292 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063036 Delta-E= -0.000000003744 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063036 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.74D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063518 Delta-E= -0.000000000482 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063518 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.82D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063591 Delta-E= -0.000000000073 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063591 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.26D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063598 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063598 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-7.28D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864569D+02 EE= 2.008816847931D+02 + Leave Link 502 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 544.4 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:33:21 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 241.1 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 16 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:33:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:33:46 2024, MaxMem= 939524096 cpu: 1.9 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:33:46 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:33:48 2024, MaxMem= 939524096 cpu: 17.7 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764566 Delta-E= -0.000516272917 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764566 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811810 Delta-E= -0.000062047243 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811810 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061435 Delta-E= -0.000069249625 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061435 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421446 Delta-E= -0.000006360012 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421446 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986290 Delta-E= -0.000002564844 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986290 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312456 Delta-E= -0.000000326165 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312456 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336580 Delta-E= -0.000000024124 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336580 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340508 Delta-E= -0.000000003929 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340508 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341011 Delta-E= -0.000000000503 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341011 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.03D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341108 Delta-E= -0.000000000097 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341108 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.69D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341109 Delta-E= -0.000000000002 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341109 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-1.59D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464186D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 604.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:34:51 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 237.5 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 17 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728737 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038447 Hartrees. + Leave Link 301 at Fri Aug 9 00:35:15 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:35:16 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:35:16 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968620 + Leave Link 401 at Fri Aug 9 00:35:18 2024, MaxMem= 939524096 cpu: 16.4 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012219 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012219 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123152 Delta-E= -0.000516110934 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123152 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181404 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680431 Delta-E= -0.000068375875 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680431 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120047 Delta-E= -0.000006439616 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120047 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702893 Delta-E= -0.000002582846 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702893 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033844 Delta-E= -0.000000330952 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033844 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059293 Delta-E= -0.000000025449 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059293 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063040 Delta-E= -0.000000003747 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063040 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063519 Delta-E= -0.000000000479 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063519 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.79D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063590 Delta-E= -0.000000000071 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063590 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.14D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-7.22D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864566D+02 EE= 2.008816847930D+02 + Leave Link 502 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 584.5 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 1.4 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:36:19 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 237.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 18 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.2 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.365084 -0.539205 0.036126 + 2 1 0 1.615005 -0.995753 0.993607 + 3 1 0 1.826085 -0.984885 -0.845676 + 4 7 0 1.168042 0.820104 0.069076 + 5 1 0 1.335058 1.272590 -0.837787 + 6 1 0 -0.044297 1.030879 0.230612 + 7 6 0 -1.338563 0.532385 0.035375 + 8 1 0 -1.692849 1.050300 -0.860376 + 9 1 0 -1.767308 0.859718 0.988246 + 10 8 0 -1.127302 -0.790504 -0.088030 + 11 1 0 0.074420 -1.000578 -0.082654 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.089801 0.000000 + 3 H 1.090287 1.851386 0.000000 + 4 N 1.373911 2.086113 2.127857 0.000000 + 5 H 2.011772 2.928780 2.310274 1.027151 0.000000 + 6 H 2.118808 2.728128 2.952970 1.241083 1.761397 + 7 C 2.908267 3.460777 3.618474 2.523289 2.908361 + 8 H 3.561067 4.308768 4.065106 3.016881 3.036139 + 9 H 3.560254 3.857830 4.436024 3.076155 3.623470 + 10 O 2.508098 2.955049 3.055210 2.808442 3.298744 + 11 H 1.375786 1.879299 1.910701 2.129299 2.706793 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.400620 0.000000 + 8 H 1.976956 1.093674 0.000000 + 9 H 1.889993 1.094958 1.859911 0.000000 + 10 O 2.142864 1.345324 2.074830 2.071524 0.000000 + 11 H 2.058895 2.088164 2.816769 2.828338 1.219957 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.3518077 4.9573090 3.8573441 + Leave Link 202 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.8930519445 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690691 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.8892828754 Hartrees. + Leave Link 301 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 1.8 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:36:43 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= 0.001413 0.000167 0.000074 + Rot= 1.000000 0.000022 -0.000027 0.000033 Ang= 0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.397110365494 + Leave Link 401 at Fri Aug 9 00:36:45 2024, MaxMem= 939524096 cpu: 16.8 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.291326491649 + DIIS: error= 1.09D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.291326491649 IErMin= 1 ErrMin= 1.09D-03 + ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-04 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.26D-03 OVMax= 1.54D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.291842764565 Delta-E= -0.000516272916 Rises=F Damp=F + DIIS: error= 5.55D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.291842764565 IErMin= 2 ErrMin= 5.55D-04 + ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-05 BMatP= 3.90D-04 + IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03 + Coeff-Com: 0.185D+00 0.815D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.184D+00 0.816D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.47D-05 MaxDP=2.31D-03 DE=-5.16D-04 OVMax= 4.69D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.46D-05 CP: 1.00D+00 1.02D+00 + E= -210.291904811811 Delta-E= -0.000062047246 Rises=F Damp=F + DIIS: error= 4.39D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.291904811811 IErMin= 3 ErrMin= 4.39D-04 + ErrMax= 4.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-05 BMatP= 9.82D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 4.39D-03 + Coeff-Com: -0.647D-01 0.456D+00 0.608D+00 + Coeff-En: 0.000D+00 0.245D+00 0.755D+00 + Coeff: -0.645D-01 0.455D+00 0.609D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.34D-05 MaxDP=9.15D-04 DE=-6.20D-05 OVMax= 4.27D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.14D-05 CP: 1.00D+00 1.09D+00 8.80D-01 + E= -210.291974061439 Delta-E= -0.000069249628 Rises=F Damp=F + DIIS: error= 1.69D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.291974061439 IErMin= 4 ErrMin= 1.69D-04 + ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 6.29D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 + Coeff-Com: -0.247D-01 0.809D-02 0.185D+00 0.831D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.808D-02 0.185D+00 0.832D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=5.18D-04 DE=-6.92D-05 OVMax= 2.01D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.20D-06 CP: 1.00D+00 1.11D+00 1.01D+00 1.28D+00 + E= -210.291980421449 Delta-E= -0.000006360010 Rises=F Damp=F + DIIS: error= 9.31D-05 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.291980421449 IErMin= 5 ErrMin= 9.31D-05 + ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 4.20D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Coeff: -0.191D-02-0.110D+00-0.158D-01 0.505D+00 0.623D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=6.64D-06 MaxDP=2.98D-04 DE=-6.36D-06 OVMax= 6.51D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.08D-06 CP: 1.00D+00 1.11D+00 1.09D+00 1.49D+00 1.01D+00 + E= -210.291982986294 Delta-E= -0.000002564845 Rises=F Damp=F + DIIS: error= 1.40D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.291982986294 IErMin= 6 ErrMin= 1.40D-05 + ErrMax= 1.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-08 BMatP= 1.92D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Coeff: 0.541D-02-0.370D-01-0.381D-01-0.310D-01 0.669D-01 0.103D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.98D-06 MaxDP=1.97D-04 DE=-2.56D-06 OVMax= 6.19D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.86D-07 CP: 1.00D+00 1.11D+00 1.13D+00 1.62D+00 1.23D+00 + CP: 1.39D+00 + E= -210.291983312454 Delta-E= -0.000000326161 Rises=F Damp=F + DIIS: error= 5.14D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.291983312454 IErMin= 7 ErrMin= 5.14D-06 + ErrMax= 5.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 7.04D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff-Com: 0.102D+01 + Coeff: 0.180D-03 0.653D-02 0.350D-02-0.370D-01-0.594D-01 0.674D-01 + Coeff: 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.75D-07 MaxDP=5.83D-05 DE=-3.26D-07 OVMax= 1.37D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.00D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.29D+00 + CP: 1.57D+00 1.24D+00 + E= -210.291983336580 Delta-E= -0.000000024126 Rises=F Damp=F + DIIS: error= 2.19D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.291983336580 IErMin= 8 ErrMin= 2.19D-06 + ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 7.22D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff-Com: 0.354D+00 0.803D+00 + Coeff: -0.762D-03 0.836D-02 0.738D-02-0.955D-02-0.376D-01-0.125D+00 + Coeff: 0.354D+00 0.803D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.24D-07 MaxDP=2.04D-05 DE=-2.41D-08 OVMax= 4.64D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.32D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.20D+00 + E= -210.291983340509 Delta-E= -0.000000003929 Rises=F Damp=F + DIIS: error= 8.51D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.291983340509 IErMin= 9 ErrMin= 8.51D-07 + ErrMax= 8.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 1.52D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff-Com: -0.550D-01 0.212D+00 0.876D+00 + Coeff: -0.192D-03 0.109D-02 0.133D-02 0.404D-02-0.244D-02-0.374D-01 + Coeff: -0.550D-01 0.212D+00 0.876D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=9.47D-08 MaxDP=2.70D-06 DE=-3.93D-09 OVMax= 1.69D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.38D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.36D+00 1.24D+00 + E= -210.291983341011 Delta-E= -0.000000000502 Rises=F Damp=F + DIIS: error= 3.25D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.291983341011 IErMin=10 ErrMin= 3.25D-07 + ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-11 BMatP= 1.95D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff-Com: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Coeff: 0.555D-04-0.118D-02-0.863D-03 0.351D-02 0.546D-02 0.845D-02 + Coeff: -0.983D-01-0.641D-01 0.373D+00 0.774D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=4.64D-08 MaxDP=3.00D-06 DE=-5.02D-10 OVMax= 5.90D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.21D-08 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.42D+00 1.43D+00 1.42D+00 1.18D+00 + E= -210.291983341102 Delta-E= -0.000000000091 Rises=F Damp=F + DIIS: error= 8.15D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.291983341102 IErMin=11 ErrMin= 8.15D-08 + ErrMax= 8.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-12 BMatP= 4.68D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff-Com: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Coeff: 0.249D-04-0.260D-03-0.148D-03 0.326D-04 0.918D-03 0.445D-02 + Coeff: -0.630D-02-0.221D-01-0.355D-01 0.779D-01 0.981D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=1.34D-08 MaxDP=2.74D-07 DE=-9.11D-11 OVMax= 1.52D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.49D-09 CP: 1.00D+00 1.11D+00 1.14D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.41D+00 1.44D+00 1.47D+00 1.34D+00 + CP: 1.24D+00 + E= -210.291983341109 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 1.60D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.291983341109 IErMin=12 ErrMin= 1.60D-08 + ErrMax= 1.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.19D-14 BMatP= 1.86D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff-Com: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Coeff: -0.318D-05 0.791D-04 0.591D-04-0.298D-03-0.377D-03-0.471D-03 + Coeff: 0.705D-02 0.457D-02-0.330D-01-0.512D-01 0.558D-01 0.102D+01 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=3.79D-09 MaxDP=1.08D-07 DE=-7.28D-12 OVMax= 3.59D-07 + + SCF Done: E(RwB97XD) = -210.291983341 A.U. after 12 cycles + NFock= 12 Conv=0.38D-08 -V/T= 2.0055 + KE= 2.091443925273D+02 PE=-7.493985464187D+02 EE= 2.010728876749D+02 + Leave Link 502 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 569.7 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.23156489D+02 + + Leave Link 801 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:37:44 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:37:45 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 224.8 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.37811367D-01 4.45726528D-01-3.68013570D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.007900949 0.013243317 -0.003258179 + 2 1 0.000201567 0.001665880 -0.001744042 + 3 1 -0.001282169 0.002278831 0.001873310 + 4 7 -0.000600539 -0.008942613 0.001123171 + 5 1 -0.004326362 -0.008371706 0.005979360 + 6 1 0.005971065 -0.004458585 -0.003961749 + 7 6 0.007480933 -0.045176643 -0.005082222 + 8 1 0.002658565 -0.000827248 0.001230677 + 9 1 0.002878236 -0.000466036 -0.001082586 + 10 8 -0.000652078 0.041749950 0.004476470 + 11 1 -0.004428269 0.009304853 0.000445791 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.045176643 RMS 0.011746798 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0002102230 + Magnitude of corrector gradient = 0.0196056474 + Magnitude of analytic gradient = 0.0674802172 + Magnitude of difference = 0.0583048392 + Angle between gradients (degrees)= 54.4475 + Pt 51 Step number 19 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000365387 + Cycle 3 NS= 96 Truncation Error = 0.000001293 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000596450 at pt -1 + Maximum DWI gradient std dev = 1.764890985 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.291983 + Corrected End Point Energy = -210.292348 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.075768 + New End-Start Dist. = 0.031427 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Leave Link 123 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 1.366919 -0.538644 0.036363 + 2 1 0 1.611302 -0.997744 0.994896 + 3 1 0 1.824286 -0.987921 -0.847302 + 4 7 0 1.169023 0.819664 0.068832 + 5 1 0 1.337484 1.277550 -0.840574 + 6 1 0 -0.066382 1.033833 0.232670 + 7 6 0 -1.338125 0.537427 0.036104 + 8 1 0 -1.697981 1.049717 -0.860831 + 9 1 0 -1.773628 0.858515 0.988054 + 10 8 0 -1.126629 -0.793948 -0.088379 + 11 1 0 0.059692 -1.007627 -0.083507 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 H 1.090542 0.000000 + 3 H 1.091741 1.854495 0.000000 + 4 N 1.373032 2.087146 2.129797 0.000000 + 5 H 2.017039 2.936135 2.317193 1.032017 0.000000 + 6 H 2.136719 2.742794 2.971271 1.264490 1.783841 + 7 C 2.911218 3.460513 3.620488 2.523196 2.911225 + 8 H 3.566715 4.311284 4.069216 3.022732 3.044070 + 9 H 3.566624 3.860505 4.441041 3.083128 3.632973 + 10 O 2.509685 2.951488 3.053111 2.810422 3.305866 + 11 H 1.393972 1.889588 1.922905 2.143085 2.725424 + 6 7 8 9 10 + 6 H 0.000000 + 7 C 1.379271 0.000000 + 8 H 1.964208 1.093815 0.000000 + 9 H 1.875109 1.094975 1.860285 0.000000 + 10 O 2.137283 1.353804 2.078997 2.075560 0.000000 + 11 H 2.069643 2.086957 2.815371 2.826976 1.205420 + 11 + 11 H 0.000000 + Symmetry turned off by external request. + Stoichiometry C2H7NO + Framework group C1[X(C2H7NO)] + Deg. of freedom 27 + Full point group C1 NOp 1 + Rotational constants (GHZ): 13.2841769 4.9529301 3.8498019 + Leave Link 202 at Fri Aug 9 00:38:07 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l301.exe) + Standard basis: 6-311++G(3df,3pd) (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + 282 basis functions, 379 primitive gaussians, 313 cartesian basis functions + 17 alpha electrons 17 beta electrons + nuclear repulsion energy 128.6805728737 Hartrees. + IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 + HFx wShort= 0.000000 wLong= 0.200000 cFull= 0.222036 cShort= 0.000000 cLong= 0.777964 + DFx wShort= 0.000000 wLong= 0.200000 cFull= 0.000000 cShort= 0.000000 cLong= 1.000000 + NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned off. + R6Disp: Grimme-D2 Dispersion energy= -0.0037690290 Hartrees. + Nuclear repulsion after empirical dispersion term = 128.6768038447 Hartrees. + Leave Link 301 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l302.exe) + NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 + NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. + One-electron integrals computed using PRISM. + NBasis= 282 RedAO= T EigKep= 1.25D-04 NBF= 282 + NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 + Precomputing XC quadrature grid using + IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. + Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 + NSgBfM= 313 313 313 313 313 MxSgAt= 11 MxSgA2= 11. + Leave Link 302 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 1.7 + (Enter /Local/ce_dana/g09/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Fri Aug 9 00:38:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l401.exe) + Initial guess from the checkpoint file: "/storage/ce_dana/ronnp/scratch/g09/atsqE4/Gau-3323139.chk" + B after Tr= -0.001413 -0.000167 -0.000074 + Rot= 1.000000 -0.000022 0.000027 -0.000033 Ang= -0.01 deg. + Guess basis will be translated and rotated to current coordinates. + JPrj=2 DoOrth=T DoCkMO=T. + Generating alternative initial guess. + ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 + Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. + HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 + ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Harris En= -201.398176968620 + Leave Link 401 at Fri Aug 9 00:38:10 2024, MaxMem= 939524096 cpu: 16.6 + (Enter /Local/ce_dana/g09/l502.exe) + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + Two-electron integral symmetry not used. + IVT= 317487 IEndB= 317487 NGot= 939524096 MDV= 939321532 + LenX= 939321532 LenY= 939223122 + Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. + Requested convergence on MAX density matrix=1.00D-06. + Requested convergence on energy=1.00D-06. + No special actions if energy rises. + Fock matrices will be formed incrementally for 20 cycles. + + Cycle 1 Pass 1 IDiag 1: + FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 + NFxFlg= 0 DoJE=T BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + E= -210.290308012217 + DIIS: error= 1.07D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -210.290308012217 IErMin= 1 ErrMin= 1.07D-03 + ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.89D-01 WtEn= 1.07D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.575 Goal= None Shift= 0.000 + GapD= 0.575 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. + RMSDP=1.08D-04 MaxDP=4.21D-03 OVMax= 1.51D-02 + + Cycle 2 Pass 1 IDiag 1: + RMSU= 1.08D-04 CP: 1.00D+00 + E= -210.290824123150 Delta-E= -0.000516110933 Rises=F Damp=F + DIIS: error= 5.45D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -210.290824123150 IErMin= 2 ErrMin= 5.45D-04 + ErrMax= 5.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 3.89D-04 + IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03 + Coeff-Com: 0.178D+00 0.822D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.177D+00 0.823D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.45D-05 MaxDP=2.28D-03 DE=-5.16D-04 OVMax= 4.66D-03 + + Cycle 3 Pass 1 IDiag 1: + RMSU= 4.44D-05 CP: 1.00D+00 1.02D+00 + E= -210.290885304556 Delta-E= -0.000061181406 Rises=F Damp=F + DIIS: error= 3.88D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -210.290885304556 IErMin= 3 ErrMin= 3.88D-04 + ErrMax= 3.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-05 BMatP= 9.51D-05 + IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 + Coeff-Com: -0.648D-01 0.459D+00 0.606D+00 + Coeff-En: 0.000D+00 0.240D+00 0.760D+00 + Coeff: -0.645D-01 0.458D+00 0.606D+00 + Gap= 0.324 Goal= None Shift= 0.000 + RMSDP=2.32D-05 MaxDP=9.09D-04 DE=-6.12D-05 OVMax= 4.21D-03 + + Cycle 4 Pass 1 IDiag 1: + RMSU= 2.13D-05 CP: 1.00D+00 1.09D+00 8.83D-01 + E= -210.290953680434 Delta-E= -0.000068375877 Rises=F Damp=F + DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -210.290953680434 IErMin= 4 ErrMin= 1.59D-04 + ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-06 BMatP= 6.18D-05 + IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 + Coeff-Com: -0.248D-01 0.834D-02 0.186D+00 0.830D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.247D-01 0.833D-02 0.186D+00 0.830D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.11D-05 MaxDP=4.89D-04 DE=-6.84D-05 OVMax= 2.03D-03 + + Cycle 5 Pass 1 IDiag 1: + RMSU= 7.17D-06 CP: 1.00D+00 1.11D+00 1.02D+00 1.27D+00 + E= -210.290960120047 Delta-E= -0.000006439614 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -210.290960120047 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 4.21D-06 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.184D-02-0.111D+00-0.158D-01 0.503D+00 0.626D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.184D-02-0.111D+00-0.158D-01 0.502D+00 0.626D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=6.67D-06 MaxDP=2.90D-04 DE=-6.44D-06 OVMax= 6.68D-04 + + Cycle 6 Pass 1 IDiag 1: + RMSU= 3.06D-06 CP: 1.00D+00 1.11D+00 1.10D+00 1.49D+00 1.01D+00 + E= -210.290962702889 Delta-E= -0.000002582841 Rises=F Damp=F + DIIS: error= 1.43D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -210.290962702889 IErMin= 6 ErrMin= 1.43D-05 + ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 1.90D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Coeff: 0.542D-02-0.372D-01-0.380D-01-0.310D-01 0.666D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.97D-06 MaxDP=1.87D-04 DE=-2.58D-06 OVMax= 6.27D-04 + + Cycle 7 Pass 1 IDiag 1: + RMSU= 9.79D-07 CP: 1.00D+00 1.11D+00 1.14D+00 1.62D+00 1.23D+00 + CP: 1.40D+00 + E= -210.290963033842 Delta-E= -0.000000330953 Rises=F Damp=F + DIIS: error= 5.01D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -210.290963033842 IErMin= 7 ErrMin= 5.01D-06 + ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-09 BMatP= 7.02D-08 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff-Com: 0.105D+01 + Coeff: 0.183D-04 0.778D-02 0.458D-02-0.375D-01-0.636D-01 0.434D-01 + Coeff: 0.105D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.01D-06 MaxDP=6.09D-05 DE=-3.31D-07 OVMax= 1.42D-04 + + Cycle 8 Pass 1 IDiag 1: + RMSU= 3.06D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.29D+00 + CP: 1.58D+00 1.25D+00 + E= -210.290963059291 Delta-E= -0.000000025450 Rises=F Damp=F + DIIS: error= 2.04D-06 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -210.290963059291 IErMin= 8 ErrMin= 2.04D-06 + ErrMax= 2.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 7.19D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff-Com: 0.323D+00 0.832D+00 + Coeff: -0.760D-03 0.816D-02 0.724D-02-0.782D-02-0.352D-01-0.127D+00 + Coeff: 0.323D+00 0.832D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.06D-07 MaxDP=1.77D-05 DE=-2.54D-08 OVMax= 4.69D-05 + + Cycle 9 Pass 1 IDiag 1: + RMSU= 1.28D-07 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.63D+00 1.38D+00 1.21D+00 + E= -210.290963063037 Delta-E= -0.000000003746 Rises=F Damp=F + DIIS: error= 8.05D-07 at cycle 9 NSaved= 9. + NSaved= 9 IEnMin= 9 EnMin= -210.290963063037 IErMin= 9 ErrMin= 8.05D-07 + ErrMax= 8.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 1.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff-Com: -0.846D-01 0.169D+00 0.937D+00 + Coeff: -0.135D-03 0.430D-03 0.745D-03 0.487D-02 0.386D-03-0.277D-01 + Coeff: -0.846D-01 0.169D+00 0.937D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=9.85D-08 MaxDP=2.70D-06 DE=-3.75D-09 OVMax= 1.74D-05 + + Cycle 10 Pass 1 IDiag 1: + RMSU= 5.20D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.38D+00 1.29D+00 + E= -210.290963063515 Delta-E= -0.000000000478 Rises=F Damp=F + DIIS: error= 3.03D-07 at cycle 10 NSaved= 10. + NSaved=10 IEnMin=10 EnMin= -210.290963063515 IErMin=10 ErrMin= 3.03D-07 + ErrMax= 3.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-11 BMatP= 1.62D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff-Com: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Coeff: 0.577D-04-0.122D-02-0.883D-03 0.353D-02 0.562D-02 0.857D-02 + Coeff: -0.101D+00-0.603D-01 0.445D+00 0.701D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=4.12D-08 MaxDP=2.64D-06 DE=-4.78D-10 OVMax= 4.97D-06 + + Cycle 11 Pass 1 IDiag 1: + RMSU= 2.08D-08 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.45D+00 1.46D+00 1.15D+00 + E= -210.290963063591 Delta-E= -0.000000000076 Rises=F Damp=F + DIIS: error= 8.72D-08 at cycle 11 NSaved= 11. + NSaved=11 IEnMin=11 EnMin= -210.290963063591 IErMin=11 ErrMin= 8.72D-08 + ErrMax= 8.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 4.94D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff-Com: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Coeff: 0.253D-04-0.262D-03-0.144D-03 0.107D-05 0.910D-03 0.456D-02 + Coeff: -0.573D-02-0.237D-01-0.388D-01 0.106D+00 0.957D+00 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=1.39D-08 MaxDP=2.81D-07 DE=-7.56D-11 OVMax= 1.56D-06 + + Cycle 12 Pass 1 IDiag 1: + RMSU= 4.56D-09 CP: 1.00D+00 1.11D+00 1.15D+00 1.65D+00 1.31D+00 + CP: 1.64D+00 1.42D+00 1.46D+00 1.51D+00 1.32D+00 + CP: 1.22D+00 + E= -210.290963063597 Delta-E= -0.000000000006 Rises=F Damp=F + DIIS: error= 1.69D-08 at cycle 12 NSaved= 12. + NSaved=12 IEnMin=12 EnMin= -210.290963063597 IErMin=12 ErrMin= 1.69D-08 + ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-14 BMatP= 2.27D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff-Com: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Coeff: -0.354D-05 0.850D-04 0.617D-04-0.306D-03-0.398D-03-0.519D-03 + Coeff: 0.743D-02 0.415D-02-0.393D-01-0.433D-01 0.431D-01 0.103D+01 + Gap= 0.325 Goal= None Shift= 0.000 + RMSDP=3.93D-09 MaxDP=1.09D-07 DE=-5.91D-12 OVMax= 3.55D-07 + + SCF Done: E(RwB97XD) = -210.290963064 A.U. after 12 cycles + NFock= 12 Conv=0.39D-08 -V/T= 2.0056 + KE= 2.091116347554D+02 PE=-7.489610864567D+02 EE= 2.008816847930D+02 + Leave Link 502 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 563.8 + (Enter /Local/ce_dana/g09/l801.exe) + DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 + Range of M.O.s used for correlation: 1 282 + NBasis= 282 NAE= 17 NBE= 17 NFC= 0 NFV= 0 + NROrb= 282 NOA= 17 NOB= 17 NVA= 265 NVB= 265 + + **** Warning!!: The largest alpha MO coefficient is 0.21626800D+02 + + Leave Link 801 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1101.exe) + Leave Link 1101 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1102.exe) + Symmetrizing basis deriv contribution to polar: + IMax=3 JMax=2 DiffMx= 0.00D+00 + Leave Link 1102 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.1 + (Enter /Local/ce_dana/g09/l1110.exe) + Leave Link 1110 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l1002.exe) + Minotr: Closed shell wavefunction. + Leave Link 1002 at Fri Aug 9 00:39:08 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + R6Disp: Adding Grimme-D2 dispersion energy 1st derivatives to the gradient. + Leave Link 701 at Fri Aug 9 00:39:09 2024, MaxMem= 939524096 cpu: 1.3 + (Enter /Local/ce_dana/g09/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Fri Aug 9 00:39:09 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l703.exe) + Compute integral first derivatives, UseDBF=F ICtDFT= 0. + Integral derivatives from FoFJK, PRISM(SPDF). + Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. + FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F + IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. + FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 + NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T + wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 0 NGrid= 0 + NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Symmetry not used in FoFCou. + Leave Link 703 at Fri Aug 9 00:39:32 2024, MaxMem= 939524096 cpu: 230.3 + (Enter /Local/ce_dana/g09/l716.exe) + Dipole = 3.88725725D-01 4.22293847D-01-3.68722712D-01 + Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 + 0.00000000D+00 0.00000000D+00 0.00000000D+00 + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.003889017 0.019792722 -0.003827339 + 2 1 -0.000864264 0.001790223 -0.002118604 + 3 1 -0.002372158 0.002297021 0.002397281 + 4 7 0.003489887 -0.013174212 -0.000831482 + 5 1 -0.005430028 -0.010598057 0.008736117 + 6 1 0.001651456 -0.005374112 -0.004969876 + 7 6 0.012059646 -0.042647278 -0.004135913 + 8 1 0.001994945 -0.001335382 0.001670917 + 9 1 0.001847856 -0.001038356 -0.001621013 + 10 8 0.002640633 0.039434569 0.004349985 + 11 1 -0.011128956 0.010852863 0.000349927 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.042647278 RMS 0.011968679 + Z-matrix is all fixed cartesians, so copy forces. + Leave Link 716 at Fri Aug 9 00:39:32 2024, MaxMem= 939524096 cpu: 0.0 + (Enter /Local/ce_dana/g09/l123.exe) + IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC + Error in corrector energy = -0.0013854048 + Magnitude of corrector gradient = 0.0203408437 + Magnitude of analytic gradient = 0.0687548236 + Magnitude of difference = 0.0869980187 + Angle between gradients (degrees)= 150.2200 + Pt 51 Step number 20 out of a maximum of 20 + Using modified Bulirsch-Stoer corrector integration. + Using distance weighted interpolants to fit PES. + PreDWI: IReCr0= 2 IReCr1= 1 IReCr2= 1 IReCr3= 1 + Modified Bulirsch-Stoer Extrapolation Cycles: + EPS = 0.000010000000000 + Cycle 1 NS= 48 + Cycle 2 NS= 64 Truncation Error = 0.000405759 + Cycle 3 NS= 96 Truncation Error = 0.000001115 + BS completed in 3 cycles and 208 integration steps. + Maximum DWI energy std dev = 0.000244959 at pt 1 + Maximum DWI gradient std dev = 1.565909821 at pt 1 + SUMMARY OF CORRECTOR INTEGRATION: + Predictor End Point Energy = -210.291740 + Old End Point Energy = -210.290963 + Corrected End Point Energy = -210.292194 + Predictor End-Start Dist. = 0.077136 + Old End-Start Dist. = 0.031427 + New End-Start Dist. = 0.075768 + New End-Old End Dist. = 0.072957 + CORRECTOR INTEGRATION CONVERGENCE: + Recorrection delta-x convergence threshold: 0.010000 + Delta-x Convergence NOT Met + Maximum number of corrector steps exceded. + Error termination via Lnk1e in /Local/ce_dana/g09/l123.exe at Fri Aug 9 00:39:32 2024. + Job cpu time: 2 days 20 hours 40 minutes 18.5 seconds. + File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 7 Scr= 1